*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pw.x / PWscf / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ Input data format: { } = optional, [ ] = it depends, | = or All quantities whose dimensions are not explicitly specified are in RYDBERG ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied by e); potentials are in energy units (i.e. they are multiplied by e). BEWARE: TABS, CRLF, ANY OTHER STRANGE CHARACTER, ARE A SOURCES OF TROUBLE USE ONLY PLAIN ASCII TEXT FILES (CHECK THE FILE TYPE WITH UNIX COMMAND "file") Namelists must appear in the order given below. Comment lines in namelists can be introduced by a "!", exactly as in fortran code. Comments lines in cards can be introduced by either a "!" or a "#" character in the first position of a line. Do not start any line in cards with a "/" character. Leave a space between card names and card options, e.g. ATOMIC_POSITIONS (bohr), not ATOMIC_POSITIONS(bohr) Structure of the input data: =============================================================================== &CONTROL ... / &SYSTEM ... / &ELECTRONS ... / [ &IONS ... / ] [ &CELL ... / ] [ &FCP ... / ] [ &RISM ... / ] ATOMIC_SPECIES X Mass_X PseudoPot_X Y Mass_Y PseudoPot_Y Z Mass_Z PseudoPot_Z ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)} Y 0.5 0.0 0.0 Z 0.0 0.2 0.2 K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } if (gamma) nothing to read if (automatic) nk1, nk2, nk3, k1, k2, k3 if (not automatic) nks xk_x, xk_y, xk_z, wk if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf [ CELL_PARAMETERS { alat | bohr | angstrom } v1(1) v1(2) v1(3) v2(1) v2(2) v2(3) v3(1) v3(2) v3(3) ] [ OCCUPATIONS f_inp1(1) f_inp1(2) f_inp1(3) ... f_inp1(10) f_inp1(11) f_inp1(12) ... f_inp1(nbnd) [ f_inp2(1) f_inp2(2) f_inp2(3) ... f_inp2(10) f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ] [ CONSTRAINTS nconstr { constr_tol } constr_type(.) constr(1,.) constr(2,.) [ constr(3,.) constr(4,.) ] { constr_target(.) } ] [ ATOMIC_VELOCITIES label(1) vx(1) vy(1) vz(1) ..... label(n) vx(n) vy(n) vz(n) ] [ ATOMIC_FORCES label(1) Fx(1) Fy(1) Fz(1) ..... label(n) Fx(n) Fy(n) Fz(n) ] [ ADDITIONAL_K_POINTS see: K_POINTS ] [ SOLVENTS label(1) Density(1) Molecule(1) label(2) Density(2) Molecule(2) ..... label(nsolv) Density(nsolv) Molecule(nsolv) ] [ HUBBARD { atomic | ortho-atomic | norm-atomic | wf | pseudo } if (DFT+U) U label(1)-manifold(1) u_val(1) [ J0 label(1)-manifold(1) j0_val(1) ] [ ALPHA label(1)-manifold(1) alpha_val(1) ] ..... U label(n)-manifold(n) u_val(n) [ J0 label(n)-manifold(n) j0_val(n) ] [ ALPHA label(n)-manifold(n) alpha_val(n) ] if (DFT+U+J) paramType(1) label(1)-manifold(1) paramValue(1) ..... paramType(n) label(n)-manifold(n) paramValue(n) if (DFT+U+V) U label(I)-manifold(I) u_val(I) [ J0 label(I)-manifold(I) j0_val(I) ] V label(I)-manifold(I) label(J)-manifold(J) I J v_val(I,J) ..... U label(N)-manifold(N) u_val(N) [ J0 label(N)-manifold(N) j0_val(N) ] V label(N)-manifold(N) label(M)-manifold(M) N M v_val(N,M) if (DFT+U (orbital-resolved)) U label(1)-shell(1) u_val(1) eigenstate(1) [... eigenstate(4l+2)] [ ALPHA label(1)-shell(1) alpha_val(1) eigenstate(1) [... eigenstate(4l+2)] ] ..... U label(n)-shell(n) u_val(n) eigenstate(n) [... eigenstate(4l+2)] [ ALPHA label(n)-shell(n) alpha_val(n) eigenstate(n) [... eigenstate(4l+2)] ] All Hubbard parameters must be specified in eV. manifold = 3d, 2p, 4f... shell = 3d, 2p, 4f... paramType = U, J, B, E2, or E3 eigenstate = 1, 2, 3, ..., 10 (d-shell) Check Doc/Hubbard_input.pdf for more details. ] ======================================================================== NAMELIST: &CONTROL +-------------------------------------------------------------------- Variable: calculation Type: CHARACTER Default: 'scf' Description: A string describing the task to be performed. Options are: 'scf' 'nscf' 'bands' 'relax' 'md' 'vc-relax' 'vc-md' (vc = variable-cell). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: title Type: CHARACTER Default: ' ' Description: reprinted on output. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: verbosity Type: CHARACTER Default: 'low' Description: Currently two verbosity levels are implemented: 'high' 'low' 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: restart_mode Type: CHARACTER Default: 'from_scratch' Description: Available options are: 'from_scratch' : From scratch. This is the normal way to perform a PWscf calculation 'restart' : From previous interrupted run. Use this switch only if you want to continue, using the same number of processors and parallelization, an interrupted calculation. Do not use to start a new one, or to perform a non-scf calculations. Works only if the calculation was cleanly stopped using variable "max_seconds", or by user request with an "exit file" (i.e.: create a file "prefix".EXIT, in directory "outdir"; see variables "prefix", "outdir"). The default for "startingwfc" and "startingpot" is set to 'file'. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wf_collect Type: LOGICAL Description: OBSOLETE - NO LONGER IMPLEMENTED +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nstep Type: INTEGER Description: number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick "dry run", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform "nstep" steps even if restarting from a previously interrupted calculation. Default: 1 if "calculation" == 'scf', 'nscf', 'bands'; 50 for the other cases +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iprint Type: INTEGER Default: write only at convergence Description: When "calculation" == 'md' (molecular dynamics) trajectory is written every iprint md steps. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tstress Type: LOGICAL Default: .false. Description: calculate stress. It is set to .TRUE. automatically if "calculation" == 'vc-md' or 'vc-relax' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tprnfor Type: LOGICAL Description: calculate forces. It is set to .TRUE. automatically if "calculation" == 'relax','md','vc-md' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dt Type: REAL Default: 20.D0 Description: time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Description: input, temporary, output files are found in this directory, see also "wfcdir" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfcdir Type: CHARACTER Default: same as "outdir" Description: This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set "wfcdir" to a local file system, while "outdir" should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to "outdir". Works only for pw.x. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: prepended to input/output filenames: prefix.wfc, prefix.rho, etc. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lkpoint_dir Type: LOGICAL Description: OBSOLETE - NO LONGER IMPLEMENTED +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_seconds Type: REAL Default: 1.D+7, or 150 days, i.e. no time limit Description: Jobs stops after "max_seconds" CPU time. Use this option in conjunction with option "restart_mode" if you need to split a job too long to complete into shorter jobs that fit into your batch queues. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: etot_conv_thr Type: REAL Default: 1.0D-4 Description: Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than "etot_conv_thr" between two consecutive scf steps. Note that "etot_conv_thr" is extensive, like the total energy. See also "forc_conv_thr" - both criteria must be satisfied +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: forc_conv_thr Type: REAL Default: 1.0D-3 Description: Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than "forc_conv_thr". See also "etot_conv_thr" - both criteria must be satisfied +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: disk_io Type: CHARACTER Default: see below Description: Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option ) 'high' : save charge to disk at each SCF step, keep wavefunctions on disk (in "distributed" format), save mixing data as well. Do not use this option unless you have a good reason! It is no longer needed to specify 'high' in order to be able to restart from an interrupted calculation (see "restart_mode") 'medium' : save charge to disk at each SCF step, keep wavefunctions on disk only if more than one k-point, per process is present, otherwise keep them in memory; save them to disk only at the end (in "portable" format) 'low' : save charge to disk at each SCF step, keep wavefunctions in memory (for all k-points), save them to disk only at the end (in "portable" format). Reduces I/O but increases memory wrt the previous cases 'nowf' : save to disk only the xml data file and the charge density at convergence, never save wavefunctions. Restarting from an interrupted calculation is not possible with this option. 'minimal' : save to disk only the xml data file at convergence 'none' : do not save anything to disk Default is 'low' for the scf case, 'medium' otherwise. Note that the needed RAM increases as disk I/O decreases +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pseudo_dir Type: CHARACTER Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise Description: directory containing pseudopotential files +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tefield Type: LOGICAL Default: .FALSE. Description: If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables "edir", "eamp", "emaxpos", "eopreg" for the form and size of the added potential. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dipfield Type: LOGICAL Default: .FALSE. Description: If .TRUE. and "tefield"==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables "edir", "emaxpos", "eopreg" for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lelfield Type: LOGICAL Default: .FALSE. Description: If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from "tefield" == .true. ! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nberrycyc Type: INTEGER Default: 1 Description: In the case of a finite electric field ( "lelfield" == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lorbm Type: LOGICAL Default: .FALSE. Description: If .TRUE. perform orbital magnetization calculation. If finite electric field is applied ("lelfield"==.true.) only Kubo terms are computed [for details see New J. Phys. 12, 053032 (2010), doi:10.1088/1367-2630/12/5/053032]. The type of calculation is 'nscf' and should be performed on an automatically generated uniform grid of k points. Works ONLY with norm-conserving pseudopotentials. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lberry Type: LOGICAL Default: .FALSE. Description: If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: gdir Type: INTEGER Description: For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields ("lelfield"==.true.) "gdir" is the direction of the field. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nppstr Type: INTEGER Description: For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields ("lelfield"==.true.). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: gate Type: LOGICAL Default: .FALSE. See: zgate, relaxz, block, block_1, block_2, block_height Description: In the case of charged cells ("tot_charge" .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at "zgate" (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! ("dipfield"=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For "nosym"=.false. verbosity is set to 'high'. Note: this option was called "monopole" in v6.0 and 6.1 of pw.x +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: twochem Type: LOGICAL Default: .FALSE. See: nelec_cond, nbnd_cond, degauss_cond Description: IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold. See G. Marini, M. Calandra; PRB 104, 144103 (2021). Note: requires "occupations" to be set to 'smearing'. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lfcp Type: LOGICAL Default: .FALSE. Description: If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP. NB: - The total energy displayed in output includes the potentiostat contribution (-mu*N). - "calculation" must be 'relax' or 'md'. - "assume_isolated" = 'esm' and "esm_bc" = 'bc2' or 'bc3' must be set in "SYSTEM" namelist. - ESM-RISM is also supported ("assume_isolated" = 'esm' and "esm_bc" = 'bc1' and "trism" = .TRUE.). - "ignore_wolfe" is always .TRUE., for BFGS. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: trism Type: LOGICAL Default: .FALSE. Description: If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist "RISM" and a card "SOLVENTS". If "assume_isolated" = 'esm' and "esm_bc" = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of "mixing_beta" is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, "ignore_wolfe" is always .TRUE. . +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &SYSTEM +-------------------------------------------------------------------- Variable: ibrav Type: INTEGER Status: REQUIRED Description: Bravais-lattice index. Optional only if space_group is set. If ibrav /= 0, specify EITHER [ "celldm"(1)-"celldm"(6) ] OR [ "A", "B", "C", "cosAB", "cosAC", "cosBC" ] but NOT both. The lattice parameter "alat" is set to alat = celldm(1) (in a.u.) or alat = A (in Angstrom); see below for the other parameters. For ibrav=0 specify the lattice vectors in "CELL_PARAMETERS", optionally the lattice parameter alat = celldm(1) (in a.u.) or = A (in Angstrom). If not specified, the lattice parameter is taken from "CELL_PARAMETERS" IMPORTANT NOTICE 1: with ibrav=0 lattice vectors must be given with a sufficiently large number of digits and with the correct symmetry, or else symmetry detection may fail and strange problems may arise in symmetrization. IMPORTANT NOTICE 2: do not use celldm(1) or A as a.u. to Ang conversion factor, use the true lattice parameters or nothing, specify units in "CELL_PARAMETERS" and "ATOMIC_POSITIONS" ibrav structure celldm(2)-celldm(6) or: b,c,cosbc,cosac,cosab 0 free crystal axis provided in input: see card "CELL_PARAMETERS" 1 cubic P (sc) v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1) 2 cubic F (fcc) v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0) 3 cubic I (bcc) v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1) -3 cubic I (bcc), more symmetric axis: v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1) 4 Hexagonal and Trigonal P celldm(3)=c/a v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a) 5 Trigonal R, 3fold axis c celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around the z-axis, the primitive cell is a simple rhombohedron: v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz) where c=cos(gamma) is the cosine of the angle gamma between any pair of crystallographic vectors, tx, ty, tz are: tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3) -5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around <111>. Defining a' = a/sqrt(3) : v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u) where u and v are defined as u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty and tx, ty, tz as for case ibrav=5 Note: if you prefer x,y,z as axis in the cubic limit, set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty See also the note in Modules/latgen.f90 6 Tetragonal P (st) celldm(3)=c/a v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a) 7 Tetragonal I (bct) celldm(3)=c/a v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a) 8 Orthorhombic P celldm(2)=b/a celldm(3)=c/a v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c) 9 Orthorhombic base-centered(bco) celldm(2)=b/a celldm(3)=c/a v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c) -9 as 9, alternate description v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c) 91 Orthorhombic one-face base-centered A-type celldm(2)=b/a celldm(3)=c/a v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2) 10 Orthorhombic face-centered celldm(2)=b/a celldm(3)=c/a v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2) 11 Orthorhombic body-centered celldm(2)=b/a celldm(3)=c/a v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2) 12 Monoclinic P, unique axis c celldm(2)=b/a celldm(3)=c/a, celldm(4)=cos(ab) v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c) where gamma is the angle between axis a and b. -12 Monoclinic P, unique axis b celldm(2)=b/a celldm(3)=c/a, celldm(5)=cos(ac) v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta)) where beta is the angle between axis a and c 13 Monoclinic base-centered celldm(2)=b/a (unique axis c) celldm(3)=c/a, celldm(4)=cos(gamma) v1 = ( a/2, 0, -c/2), v2 = (b*cos(gamma), b*sin(gamma), 0 ), v3 = ( a/2, 0, c/2), where gamma=angle between axis a and b projected on xy plane -13 Monoclinic base-centered celldm(2)=b/a (unique axis b) celldm(3)=c/a, celldm(5)=cos(beta) v1 = ( a/2, b/2, 0), v2 = ( -a/2, b/2, 0), v3 = (c*cos(beta), 0, c*sin(beta)), where beta=angle between axis a and c projected on xz plane IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a different definition: v1(old) =-v2(now), v2(old) = v1(now) 14 Triclinic celldm(2)= b/a, celldm(3)= c/a, celldm(4)= cos(bc), celldm(5)= cos(ac), celldm(6)= cos(ab) v1 = (a, 0, 0), v2 = (b*cos(gamma), b*sin(gamma), 0) v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma), c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma) - cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) ) where alpha is the angle between axis b and c beta is the angle between axis a and c gamma is the angle between axis a and b +-------------------------------------------------------------------- ///--- EITHER: +-------------------------------------------------------------------- Variable: celldm(i), i=1,6 Type: REAL See: ibrav Description: Crystallographic constants - see the "ibrav" variable. Specify either these OR "A","B","C","cosAB","cosBC","cosAC" NOT both. Only needed values (depending on "ibrav") must be specified alat = "celldm"(1) is the lattice parameter "a" (in BOHR) If "ibrav"==0, only "celldm"(1) is used if present; cell vectors are read from card "CELL_PARAMETERS" +-------------------------------------------------------------------- OR: +-------------------------------------------------------------------- Variables: A, B, C, cosAB, cosAC, cosBC Type: REAL See: ibrav Description: Traditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of "ibrav". Specify either these OR "celldm" but NOT both. Only needed values (depending on "ibrav") must be specified. The lattice parameter alat = A (in ANGSTROM ). If "ibrav" == 0, only A is used if present, and cell vectors are read from card "CELL_PARAMETERS". +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: nat Type: INTEGER Status: REQUIRED Description: number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ntyp Type: INTEGER Status: REQUIRED Description: number of types of atoms in the unit cell +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nbnd Type: INTEGER Default: for an insulator, "nbnd" = number of valence bands ("nbnd" = # of electrons /2); for a metal, 20% more (minimum 4 more) Description: Number of electronic states (bands) to be calculated. Note that in spin-polarized calculations the number of k-point, not the number of bands per k-point, is doubled +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nbnd_cond Type: INTEGER Default: nbnd_cond = "nbnd" - # of electrons / 2 in the collinear case; nbnd_cond = "nbnd" - # of electrons in the noncollinear case. Description: Number of electronic states in the conduction manifold for a two chemical-potential calculation ("twochem"=.true.). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tot_charge Type: REAL Default: 0.0 Description: Total charge of the system. Useful for simulations with charged cells. By default the unit cell is assumed to be neutral (tot_charge=0). tot_charge=+1 means one electron missing from the system, tot_charge=-1 means one additional electron, and so on. In a periodic calculation a compensating jellium background is inserted to remove divergences if the cell is not neutral. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: starting_charge(i), i=1,ntyp Type: REAL Default: 0.0 Description: starting charge on atomic type 'i', to create starting potential with "startingpot" = 'atomic'. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tot_magnetization Type: REAL Default: -10000 [unspecified] Description: Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: starting_magnetization(i), i=1,ntyp Type: REAL Default: 0 Description: Starting spin polarization on atomic type 'i' in a spin-polarized (LSDA or non-collinear/spin-orbit) calculation. The input values can have an absolute value greater than or equal to 1, which will be interpreted as the site's magnetic moment. Alternatively, the values can range between -1 and 1, which will be interpreted as the site magnetization per valence electron. For QE-v7.2 and older versions, only the second option is allowed. If you expect a nonzero magnetization in your ground state, you MUST either specify a nonzero value for at least one atomic type, or constrain the magnetization using variable "tot_magnetization" for LSDA, "constrained_magnetization" for noncollinear/spin-orbit calculations. If you don't, you will get a nonmagnetic (zero magnetization) state. In order to perform LSDA calculations for an antiferromagnetic state, define two different atomic species corresponding to sublattices of the same atomic type. NOTE 1: "starting_magnetization" is ignored in most BUT NOT ALL cases in non-scf calculations: it is safe to keep the same values for the scf and subsequent non-scf calculation. NOTE 2: If you fix the magnetization with "tot_magnetization", do not specify "starting_magnetization". NOTE 3: In the noncollinear/spin-orbit case, starting with zero starting_magnetization on all atoms imposes time reversal symmetry. The magnetization is never calculated and is set to zero (the internal variable domag is set to .FALSE.). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecutwfc Type: REAL Status: REQUIRED Description: kinetic energy cutoff (Ry) for wavefunctions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecutrho Type: REAL Default: 4 * "ecutwfc" Description: Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. If there are ultrasoft PP, a larger value than the default is often desirable (ecutrho = 8 to 12 times "ecutwfc", typically). PAW datasets can often be used at 4*"ecutwfc", but it depends on the shape of augmentation charge: testing is mandatory. The use of gradient-corrected functional, especially in cells with vacuum, or for pseudopotential without non-linear core correction, usually requires an higher values of ecutrho to be accurately converged. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecutfock Type: REAL Default: ecutrho Description: Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as "ecutrho" but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. "ecutwfc". Not implemented for stress calculation and for US-PP and PAW pseudopotentials. Use with care, especially in metals where it may give raise to instabilities. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nr1, nr2, nr3 Type: INTEGER Description: Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also "ecutrho") Note: you must specify all three dimensions for this setting to be used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nr1s, nr2s, nr3s Type: INTEGER Description: Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with "nr1", "nr2", "nr3" if "ecutrho" = 4 * ecutwfc ( default ) Note: you must specify all three dimensions for this setting to be used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nosym Type: LOGICAL Default: .FALSE. Description: if (.TRUE.) symmetry is not used. Consequences: - if a list of k points is provided in input, it is used "as is": symmetry-inequivalent k-points are not generated, and the charge density is not symmetrized; - if a uniform (Monkhorst-Pack) k-point grid is provided in input, it is expanded to cover the entire Brillouin Zone, irrespective of the crystal symmetry. Time reversal symmetry is assumed so k and -k are considered as equivalent unless "noinv"=.true. is specified. Do not use this option unless you know exactly what you want and what you get. May be useful in the following cases: - in low-symmetry large cells, if you cannot afford a k-point grid with the correct symmetry - in MD simulations - in calculations for isolated atoms +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nosym_evc Type: LOGICAL Default: .FALSE. Description: if (.TRUE.) symmetry is not used, and k points are forced to have the symmetry of the Bravais lattice; an automatically generated Monkhorst-Pack grid will contain all points of the grid over the entire Brillouin Zone, plus the points rotated by the symmetries of the Bravais lattice which were not in the original grid. The same applies if a k-point list is provided in input instead of a Monkhorst-Pack grid. Time reversal symmetry is assumed so k and -k are equivalent unless "noinv"=.true. is specified. This option differs from "nosym" because it forces k-points in all cases to have the full symmetry of the Bravais lattice (not all uniform grids have such property!) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: noinv Type: LOGICAL Default: .FALSE. Description: if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: no_t_rev Type: LOGICAL Default: .FALSE. Description: if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: force_symmorphic Type: LOGICAL Default: .FALSE. Description: if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: use_all_frac Type: LOGICAL Default: .FALSE. Description: if (.FALSE.) force real-space FFT grids to be commensurate with fractionary translations of non-symmorphic symmetry operations, if present (e.g.: if a fractional translation (0,0,c/4) exists, the FFT dimension along the c axis must be multiple of 4). if (.TRUE.) do not impose any constraints to FFT grids, even in the presence of non-symmorphic symmetry operations. BEWARE: use_all_frac=.TRUE. may lead to wrong results for hybrid functionals and phonon calculations. Both cases use symmetrization in real space that works for non-symmorphic operations only if the real-space FFT grids are commensurate. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: occupations Type: CHARACTER Description: Available options are: 'smearing' : gaussian smearing for metals; see variables "smearing" and "degauss" 'tetrahedra' : Tetrahedron method, Bloechl's version: P.E. Bloechl, PRB 49, 16223 (1994) Requires uniform grid of k-points, to be automatically generated (see card "K_POINTS"). Well suited for calculation of DOS, less so (because not variational) for force/optimization/dynamics calculations. 'tetrahedra_lin' : Original linear tetrahedron method. To be used only as a reference; the optimized tetrahedron method is more efficient. 'tetrahedra_opt' : Optimized tetrahedron method: see M. Kawamura, PRB 89, 094515 (2014). Can be used for phonon calculations as well. 'fixed' : for insulators with a gap 'from_input' : The occupation are read from input file, card "OCCUPATIONS". Option valid only for a single k-point, requires "nbnd" to be set in input. Occupations should be consistent with the value of "tot_charge". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: one_atom_occupations Type: LOGICAL Default: .FALSE. Description: This flag is used for isolated atoms ("nat"=1) together with "occupations"='from_input'. If it is .TRUE., the wavefunctions are ordered as the atomic starting wavefunctions, independently from their eigenvalue. The occupations indicate which atomic states are filled. The order of the states is written inside the UPF pseudopotential file. In the scalar relativistic case: S -> l=0, m=0 P -> l=1, z, x, y D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2 In the noncollinear magnetic case (with or without spin-orbit), each group of states is doubled. For instance: P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down. Up and down is relative to the direction of the starting magnetization. In the case with spin-orbit and time-reversal ("starting_magnetization"=0.0) the atomic wavefunctions are radial functions multiplied by spin-angle functions. For instance: P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2, m_j=-3/2, -1/2, 1/2, 3/2. In the magnetic case with spin-orbit the atomic wavefunctions can be forced to be spin-angle functions by setting "starting_spin_angle" to .TRUE.. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: starting_spin_angle Type: LOGICAL Default: .FALSE. Description: In the spin-orbit case when "domag"=.TRUE., by default, the starting wavefunctions are initialized as in scalar relativistic noncollinear case without spin-orbit. By setting "starting_spin_angle"=.TRUE. this behaviour can be changed and the initial wavefunctions are radial functions multiplied by spin-angle functions. When "domag"=.FALSE. the initial wavefunctions are always radial functions multiplied by spin-angle functions independently from this flag. When "lspinorb" is .FALSE. this flag is not used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: degauss_cond Type: REAL Default: 0.D0 Ry Description: value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation ("twochem"=.true.). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nelec_cond Type: REAL Default: 0.D0 Description: Number of electrons placed in the conduction manifold in a two-chemical potential calculation ("twochem"=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: degauss Type: REAL Default: 0.D0 Ry Description: value of the gaussian spreading (Ry) for brillouin-zone integration in metals. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: smearing Type: CHARACTER Default: 'gaussian' Description: Available options are: 'gaussian', 'gauss' : ordinary Gaussian spreading (Default) 'methfessel-paxton', 'm-p', 'mp' : Methfessel-Paxton first-order spreading (see PRB 40, 3616 (1989)). 'marzari-vanderbilt', 'cold', 'm-v', 'mv' : Marzari-Vanderbilt-DeVita-Payne cold smearing (see PRL 82, 3296 (1999)) 'fermi-dirac', 'f-d', 'fd' : smearing with Fermi-Dirac function +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nspin Type: INTEGER Default: 1 Description: nspin = 1 : non-polarized calculation (default) nspin = 2 : spin-polarized calculation, LSDA (magnetization along z axis) nspin = 4 : spin-polarized calculation, noncollinear (magnetization in generic direction) DO NOT specify "nspin" in this case; specify "noncolin"=.TRUE. instead +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sic_gamma Type: REAL Default: 0 Description: Strength of the gammaDFT potential. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pol_type Type: CHARACTER Description: Type of polaron in gammaDFT. 'e' : electron polaron 'h' : hole polaron +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sic_energy Type: LOGICAL Default: .false. Description: Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sci_vb Type: REAL Default: 0 Description: Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sci_cb Type: REAL Default: 0 Description: Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: noncolin Type: LOGICAL Default: .false. Description: if .true. the program will perform a noncollinear calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecfixed Type: REAL Default: 0.0 See: q2sigma +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: qcutz Type: REAL Default: 0.0 See: q2sigma +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: q2sigma Type: REAL Default: 0.1 Description: ecfixed, qcutz, q2sigma: parameters for modified functional to be used in variable-cell molecular dynamics (or in stress calculation). "ecfixed" is the value (in Rydberg) of the constant-cutoff; "qcutz" and "q2sigma" are the height and the width (in Rydberg) of the energy step for reciprocal vectors whose square modulus is greater than "ecfixed". In the kinetic energy, G^2 is replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) ) See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995), doi:10.1016/0022-3697(94)00228-2 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: input_dft Type: CHARACTER Default: read from pseudopotential files Description: Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ace Type: LOGICAL Default: true Description: Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092 Set to false to use standard Exchange (much slower) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: exx_fraction Type: REAL Default: it depends on the specified functional Description: Fraction of EXX for hybrid functional calculations. In the case of "input_dft"='PBE0', the default value is 0.25, while for "input_dft"='B3LYP' the "exx_fraction" default value is 0.20. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: screening_parameter Type: REAL Default: 0.106 Description: screening_parameter for HSE like hybrid functionals. For more information, see: J. Chem. Phys. 118, 8207 (2003), doi:10.1063/1.1564060 J. Chem. Phys. 124, 219906 (2006), doi:10.1063/1.2204597 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: exxdiv_treatment Type: CHARACTER Default: 'gygi-baldereschi' Description: Specific for EXX. It selects the kind of approach to be used for treating the Coulomb potential divergencies at small q vectors. 'gygi-baldereschi' : appropriate for cubic and quasi-cubic supercells 'vcut_spherical' : appropriate for cubic and quasi-cubic supercells (untested for non-orthogonal crystal axis) 'vcut_ws' : appropriate for strongly anisotropic supercells, see also "ecutvcut" (untested for non-orthogonal crystal axis) 'none' : sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: x_gamma_extrapolation Type: LOGICAL Default: .true. Description: Specific for EXX. If .true., extrapolate the G=0 term of the potential (see README in examples/EXX_example for more) Set this to .false. for GAU-PBE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecutvcut Type: REAL Default: 0.0 Ry See: exxdiv_treatment Description: Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nqx1, nqx2, nqx3 Type: INTEGER Description: Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points. Currently this defaults to the size of the k-point mesh used. In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: localization_thr Type: REAL Default: 0.0 Description: Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Hubbard_occ(ityp,i), (ityp,i)=(1,1) ... (ntyp,3) Type: REAL Default: read from pseudopotentials Description: Hubbard occupations is the number of electrons in the Hubbard manifold. By default they are initialized by reading the occupations from pseudopotentials. If specified from the input, then the values read from the pseudopotentials will be overwritten. The second index of the Hubbard_occ array corresponds to the Hubbard manifold number. It is possible to specify up to three Hubbard manifolds per Hubbard atom. However, if you want to specify three manifolds then the second and the third manifolds will be considered as one effective manifold (see Doc/Hubbard_input.pdf) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Hubbard_beta(i), i=1,ntyp Type: REAL Default: 0.D0 for all species Description: Hubbard_beta(i) is the perturbation (on atom i, in eV) used to compute J0 with the linear-response method of Cococcioni and de Gironcoli, PRB 71, 035105 (2005) (only for DFT+U or DFT+U+V). See also PRB 84, 115108 (2011). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp)=(1,1,1) ... (2*lmax+1,nspin or npol,ntyp) Type: REAL Default: -1.d0 that means NOT SET Description: In the first iteration of an DFT+U run it overwrites the m-th eigenvalue of the ns occupation matrix for the ispin component of atomic species ityp. For the noncollinear case, the ispin index runs up to npol=2 The value lmax is given by the maximum angular momentum number to which the Hubbard U is applied. Leave unchanged eigenvalues that are not set. This is useful to suggest the desired orbital occupations when the default choice takes another path. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dmft Type: LOGICAL Default: .FALSE. Status: Requires compilation with hdf5 support Description: If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with "electron_maxstep" = 1. "K_POINTS" have to be identical and given explicitly with "nosym". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dmft_prefix Type: CHARACTER Default: "prefix" Description: prepended to hdf5 archive: dmft_prefix.h5 DMFT update should be provided in group/dataset as: - dft_misc_input/band_window with dimension [1, number of k-points, 2 (real + complex)] - dft_update/delta_N with dimension [number of k-points, number of correlated orbitals, number of correlated orbitals, 2 (real + complex)] +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ensemble_energies Type: LOGICAL Default: .false. Description: If "ensemble_energies" = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation. Ensemble energies can be analyzed with the 'bee' utility included with libbeef. Requires linking against libbeef. "input_dft" must be set to a BEEF-type functional (e.g. input_dft = 'BEEF-vdW') +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: edir Type: INTEGER Description: The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; "edir" = 1, 2 or 3. Used only if "tefield" is .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: emaxpos Type: REAL Default: 0.5D0 Description: Position of the maximum of the saw-like potential along crystal axis "edir", within the unit cell (see below), 0 < emaxpos < 1 Used only if "tefield" is .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: eopreg Type: REAL Default: 0.1D0 Description: Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if "tefield" is .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: eamp Type: REAL Default: 0.001 a.u. Description: Amplitude of the electric field, in ***Hartree*** a.u.; 1 a.u. = 51.4220632*10^10 V/m. Used only if "tefield"==.TRUE. The saw-like potential increases with slope "eamp" in the region from ("emaxpos"+"eopreg"-1) to ("emaxpos"), then decreases to 0 until ("emaxpos"+"eopreg"), in units of the crystal vector "edir". Important: the change of slope of this potential must be located in the empty region, or else unphysical forces will result. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: angle1(i), i=1,ntyp Type: REAL Description: The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: angle2(i), i=1,ntyp Type: REAL Description: The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lforcet Type: LOGICAL Description: When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by "angle1" and "angle2" variables for atomic type 1 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: constrained_magnetization Type: CHARACTER See: lambda, fixed_magnetization Default: 'none' Description: Used to perform constrained calculations in magnetic systems. Currently available choices: 'none' : no constraint 'total' : total magnetization is constrained by adding a penalty functional to the total energy: LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2 where the sum over i runs over the three components of the magnetization. Lambda is a real number (see below). Noncolinear case only. Use "tot_magnetization" for LSDA 'atomic' : atomic magnetization are constrained to the defined starting magnetization adding a penalty: LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2 where i runs over the cartesian components (or just z in the collinear case) and itype over the types (1-ntype). mcons(:,:) array is defined from starting_magnetization, (also from angle1, angle2 in the noncollinear case). lambda is a real number 'total direction' : the angle theta of the total magnetization with the z axis (theta = fixed_magnetization(3)) is constrained: LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2 where mag_tot is the modulus of the total magnetization. 'atomic direction' : not all the components of the atomic magnetic moment are constrained but only the cosine of angle1, and the penalty functional is: LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2 N.B.: symmetrization may prevent to reach the desired orientation of the magnetization. Try not to start with very highly symmetric configurations or use the nosym flag (only as a last remedy) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fixed_magnetization(i), i=1,3 Type: REAL See: constrained_magnetization Default: 0.d0 Description: total magnetization vector (x,y,z components) to be kept fixed when "constrained_magnetization"=='total' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lambda Type: REAL See: constrained_magnetization Default: 1.d0 Description: parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: report Type: INTEGER Default: -1 Description: determines when atomic magnetic moments are printed on output: report = 0 never report =-1 at the beginning of the scf and at convergence report = N as -1, plus every N scf iterations +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lspinorb Type: LOGICAL Description: if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: assume_isolated Type: CHARACTER Default: 'none' Description: Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell). Currently available choices: 'none' : (default): regular periodic calculation w/o any correction. 'makov-payne', 'm-p', 'mp' : the Makov-Payne correction to the total energy is computed. An estimate of the vacuum level is also calculated so that eigenvalues can be properly aligned. ONLY FOR CUBIC SYSTEMS ("ibrav"=1,2,3). Theory: G.Makov, and M.C.Payne, "Periodic boundary conditions in ab initio calculations" , PRB 51, 4014 (1995). 'martyna-tuckerman', 'm-t', 'mt' : Martyna-Tuckerman correction to both total energy and scf potential. Adapted from: G.J. Martyna, and M.E. Tuckerman, "A reciprocal space based method for treating long range interactions in ab-initio and force-field-based calculation in clusters", J. Chem. Phys. 110, 2810 (1999), doi:10.1063/1.477923. 'esm' : Effective Screening Medium Method. For polarized or charged slab calculation, embeds the simulation cell within an effective semi- infinite medium in the perpendicular direction (along z). Embedding regions can be vacuum or semi-infinite metal electrodes (use "esm_bc" to choose boundary conditions). If between two electrodes, an optional electric field ("esm_efield") may be applied. Method described in M. Otani and O. Sugino, "First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach", PRB 73, 115407 (2006). NB: - Two dimensional (xy plane) average charge density and electrostatic potentials are printed out to 'prefix.esm1'. - Requires cell with a_3 lattice vector along z, normal to the xy plane, with the slab centered around z=0. - For bc2 with an electric field and bc3 boundary conditions, the inversion symmetry along z-direction is automatically eliminated. - In case of calculation='vc-relax', use "cell_dofree"='2Dxy' or other parameters so that c-vector along z-axis should not be moved. See "esm_bc", "esm_efield", "esm_w", "esm_nfit". '2D' : Truncation of the Coulomb interaction in the z direction for structures periodic in the x-y plane. Total energy, forces and stresses are computed in a two-dimensional framework. Linear-response calculations () done on top of a self-consistent calculation with this flag will automatically be performed in the 2D framework as well. Please refer to: Sohier, T., Calandra, M., & Mauri, F. (2017), "Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene", PRB, 96, 075448 (2017). NB: - The length of the unit-cell along the z direction should be larger than twice the thickness of the 2D material (including electrons). A reasonable estimate for a layer's thickness could be the interlayer distance in the corresponding layered bulk material. Otherwise, the atomic thickness + 10 bohr should be a safe estimate. There is also a lower limit of 20 bohr imposed by the cutoff radius used to read pseudopotentials (see read_pseudo.f90 in Modules). - As for ESM above, only in-plane stresses make sense and one should use "cell_dofree"= '2Dxy' in a vc-relax calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: esm_bc Type: CHARACTER See: assume_isolated Default: 'pbc' Description: If "assume_isolated" = 'esm', determines the boundary conditions used for either side of the slab. Currently available choices: 'pbc' : (default): regular periodic calculation (no ESM). 'bc1' : Vacuum-slab-vacuum (open boundary conditions). 'bc2' : Metal-slab-metal (dual electrode configuration). See also "esm_efield". 'bc3' : Vacuum-slab-metal +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: esm_w Type: REAL See: assume_isolated Default: 0.d0 Description: If "assume_isolated" = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] ). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: esm_efield Type: REAL See: assume_isolated Default: 0.d0 Description: If "assume_isolated" = 'esm' and "esm_bc" = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: esm_nfit Type: INTEGER See: assume_isolated Default: 4 Description: If "assume_isolated" = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lgcscf Type: LOGICAL Default: .FALSE. Description: If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF. (JCP 146, 114104 (2017), R.Sundararaman, et al.) NB: - The total energy displayed in output includes the potentiostat contribution (-mu*N). - "assume_isolated" = 'esm' and "esm_bc" = 'bc2' or 'bc3' must be set in "SYSTEM" namelist. - ESM-RISM is also supported ("assume_isolated" = 'esm' and "esm_bc" = 'bc1' and "trism" = .TRUE.). - "mixing_mode" has to be 'TF' or 'local-TF', also its default is 'TF.' - The default of "mixing_beta" is 0.1 with ESM-RISM, 0.2 without ESM-RISM. - The default of "diago_thr_init" is 1.D-5. - "diago_full_acc" is always .TRUE. . - "diago_rmm_conv" is always .TRUE. . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: gcscf_mu Type: REAL Status: REQUIRED Description: The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving "tot_charge" . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: gcscf_conv_thr Type: REAL Default: 1.D-2 Description: Convergence threshold of Fermi energy (eV) for GC-SCF. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: gcscf_beta Type: REAL Default: 0.05D0 Description: Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vdw_corr Type: CHARACTER Default: 'none' See: london_s6, london_rcut, london_c6, london_rvdw, dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2 Description: Type of the van der Waals correction. Allowed values: 'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' : Semiempirical Grimme's DFT-D2. Optional variables: "london_s6", "london_rcut", "london_c6", "london_rvdw" S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi:10.1002/jcc.20495 V. Barone et al., J. Comp. Chem. 30, 934 (2009), doi:10.1002/jcc.21112 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' : Semiempirical Grimme's DFT-D3. Optional variables: "dftd3_version", "dftd3_threebody" S. Grimme et al, J. Chem. Phys 132, 154104 (2010), doi:10.1063/1.3382344 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' : Tkatchenko-Scheffler dispersion corrections with first-principle derived C6 coefficients. Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated" See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009). J. Hermann et al., J. Chem. Phys. 159, 174802 (2023), doi:10.1063/5.0170972 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' : Many-body dipersion (MBD) correction to long-range interactions. Optional variables: "ts_vdw_isolated" A. Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014), doi:10.1063/1.4865104 J. Hermann et al., J. Chem. Phys. 159, 174802 (2023), doi:10.1063/5.0170972 'XDM', 'xdm' : Exchange-hole dipole-moment model. Optional variables: "xdm_a1", "xdm_a2" A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), doi:10.1063/1.2795701 A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012), doi:10.1063/1.4705760 Note that non-local functionals (eg vdw-DF) are NOT specified here but in "input_dft" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: london Type: LOGICAL Default: .FALSE. Status: OBSOLESCENT, same as "vdw_corr"='DFT-D' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: london_s6 Type: REAL Default: 0.75 Description: global scaling parameter for DFT-D. Default is good for PBE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: london_c6(i), i=1,ntyp Type: REAL Default: standard Grimme-D2 values Description: atomic C6 coefficient of each atom type ( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi:10.1002/jcc.20495 are used; see file Modules/mm_dispersion.f90 ) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: london_rvdw(i), i=1,ntyp Type: REAL Default: standard Grimme-D2 values Description: atomic vdw radii of each atom type ( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi:10.1002/jcc.20495 are used; see file Modules/mm_dispersion.f90 ) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: london_rcut Type: REAL Default: 200 Description: cutoff radius (a.u.) for dispersion interactions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dftd3_version Type: integer Default: 3 Description: Version of Grimme implementation of Grimme-D3: dftd3_version = 2 : Original Grimme-D2 parametrization dftd3_version = 3 : Grimme-D3 (zero damping) dftd3_version = 4 : Grimme-D3 (BJ damping) dftd3_version = 5 : Grimme-D3M (zero damping) dftd3_version = 6 : Grimme-D3M (BJ damping) NOTE: not all functionals are parametrized. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dftd3_threebody Type: LOGICAL Default: TRUE Description: Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ts_vdw_econv_thr Type: REAL Default: 1.D-6 Description: Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ts_vdw_isolated Type: LOGICAL Default: .FALSE. Description: Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: xdm Type: LOGICAL Default: .FALSE. Status: OBSOLESCENT, same as "vdw_corr"='xdm' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: xdm_a1 Type: REAL Default: 0.6836 Description: Damping function parameter a1 (adimensional). It is NOT necessary to give a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals in this list, the coefficients are given in: https://github.com/aoterodelaroza/postg/blob/master/xdm.param or https://erin-r-johnson.github.io/software/ A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013), doi:10.1063/1.4705760 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: xdm_a2 Type: REAL Default: 1.5045 Description: Damping function parameter a2 (angstrom). It is NOT necessary to give a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals in this list, the coefficients are given in: https://github.com/aoterodelaroza/postg/blob/master/xdm.param or https://erin-r-johnson.github.io/software/ A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013), doi:10.1063/1.4705760 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: space_group Type: INTEGER Default: 0 Description: The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA). This allows to give in input only the inequivalent atomic positions. The positions of all the symmetry equivalent atoms are calculated by the code. Used only when the atomic positions are of type crystal_sg. See also "uniqueb", "origin_choice", "rhombohedral" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: uniqueb Type: LOGICAL Default: .FALSE. Description: Used only for monoclinic lattices. If .TRUE. the b unique "ibrav" (-12 or -13) are used, and symmetry equivalent positions are chosen assuming that the twofold axis or the mirror normal is parallel to the b axis. If .FALSE. it is parallel to the c axis. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: origin_choice Type: INTEGER Default: 1 Description: Used only for space groups that in the ITA allow the use of two different origins. "origin_choice"=1, means the first origin, while "origin_choice"=2 is the second origin. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rhombohedral Type: LOGICAL Default: .TRUE. Description: Used only for rhombohedral space groups. When .TRUE. the coordinates of the inequivalent atoms are given with respect to the rhombohedral axes, when .FALSE. the coordinates of the inequivalent atoms are given with respect to the hexagonal axes. They are converted internally to the rhombohedral axes and "ibrav"=5 is used in both cases. +-------------------------------------------------------------------- ///--- VARIABLES USED ONLY IF "GATE" = .TRUE. +-------------------------------------------------------------------- Variable: zgate Type: REAL Default: 0.5 Description: used only if "gate" = .TRUE. Specifies the position of the charged plate which represents the counter charge in doped systems ("tot_charge" .ne. 0). In units of the unit cell length in z direction, "zgate" in ]0,1[ Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: relaxz Type: LOGICAL Default: .FALSE. Description: used only if "gate" = .TRUE. Allows the relaxation of the system towards the charged plate. Use carefully and utilize either a layer of fixed atoms or a potential barrier ("block"=.TRUE.) to avoid the atoms moving to the position of the plate or the dipole of the dipole correction ("dipfield"=.TRUE.). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: block Type: LOGICAL Default: .FALSE. Description: used only if "gate" = .TRUE. Adds a potential barrier to the total potential seen by the electrons to mimic a dielectric in field effect configuration and/or to avoid electrons spilling into the vacuum region for electron doping. Potential barrier is from "block_1" to "block_2" and has a height of block_height. If "dipfield" = .TRUE. then "eopreg" is used for a smooth increase and decrease of the potential barrier. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: block_1 Type: REAL Default: 0.45 Description: used only if "gate" = .TRUE. and "block" = .TRUE. lower beginning of the potential barrier, in units of the unit cell size along z, "block_1" in ]0,1[ +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: block_2 Type: REAL Default: 0.55 Description: used only if "gate" = .TRUE. and "block" = .TRUE. upper beginning of the potential barrier, in units of the unit cell size along z, "block_2" in ]0,1[ +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: block_height Type: REAL Default: 0.1 Description: used only if "gate" = .TRUE. and "block" = .TRUE. Height of the potential barrier in Rydberg. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: nextffield Type: INTEGER Default: 0 Description: Number of activated external ionic force fields. See Doc/ExternalForceFields.tex for further explanation and parameterizations +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &ELECTRONS +-------------------------------------------------------------------- Variable: electron_maxstep Type: INTEGER Default: 100 Description: maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: exx_maxstep Type: INTEGER Default: 100 Description: maximum number of outer iterations in a scf calculation with exact exchange. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: scf_must_converge Type: LOGICAL Default: .TRUE. Description: If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: conv_thr Type: REAL Default: 1.D-6 Description: Convergence threshold for selfconsistency: estimated energy error < conv_thr (note that conv_thr is extensive, like the total energy). For non-self-consistent calculations, conv_thr is used to set the default value of the threshold (ethr) for iterative diagonalization: see "diago_thr_init" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: adaptive_thr Type: LOGICAL Default: .FALSE Description: If .TRUE. this turns on the use of an adaptive "conv_thr" for the inner scf loops when using EXX. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: conv_thr_init Type: REAL Default: 1.D-3 Description: When "adaptive_thr" = .TRUE. this is the convergence threshold used for the first scf cycle. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: conv_thr_multi Type: REAL Default: 1.D-1 Description: When "adaptive_thr" = .TRUE. the convergence threshold for each scf cycle is given by: max( "conv_thr", "conv_thr_multi" * dexx ) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mixing_mode Type: CHARACTER Default: 'plain' Description: Available options are: 'plain' : charge density Broyden mixing 'TF' : as above, with simple Thomas-Fermi screening (for highly homogeneous systems) 'local-TF' : as above, with local-density-dependent TF screening (for highly inhomogeneous systems) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mixing_beta Type: REAL Default: 0.7D0 Description: mixing factor for self-consistency +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mixing_ndim Type: INTEGER Default: 8 Description: number of iterations used in mixing scheme. If you are tight with memory, you may reduce it to 4 or so. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mixing_fixed_ns Type: INTEGER Default: 0 Description: For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term ). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diagonalization Type: CHARACTER Default: 'david' Description: Available options are: 'david' : Davidson iterative diagonalization with overlap matrix (default). Fast, may in some rare cases fail. 'cg' : Conjugate-gradient-like band-by-band diagonalization. MUCH slower than 'david' but uses less memory and is (a little bit) more robust. 'ppcg' : PPCG iterative diagonalization (end support on Dec 2024) 'paro', 'ParO' : ParO iterative diagonalization 'rmm-davidson', 'rmm-paro' : RMM-DIIS iterative diagonalization. To stabilize the SCF loop RMM-DIIS is alternated with calls to Davidson or ParO solvers depending on the string used. Other variables that can be used to tune the behavior of RMM-DIIS are: "diago_rmm_ndim" and "diago_rmm_conv" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_thr_init Type: REAL Description: Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence). For scf calculations: default is 1.D-2 if starting from a superposition of atomic orbitals; 1.D-5 if starting from a charge density. During self consistency the threshold is automatically reduced (but never below 1.D-13) when approaching convergence. For non-scf calculations: default is ("conv_thr"/N elec)/10. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_cg_maxiter Type: INTEGER Description: For conjugate gradient diagonalization: max number of iterations +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_david_ndim Type: INTEGER Default: 2 Description: For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed). A larger value may yield a smaller number of iterations in the algorithm but uses more memory and more CPU time in subspace diagonalization (cdiaghg/rdiaghg). You may try "diago_david_ndim"=4 if you are not tight on memory and if the time spent in subspace diagonalization is small compared to the time spent in h_psi +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_rmm_ndim Type: INTEGER Default: 4 Description: For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_rmm_conv Type: LOGICAL Default: .FALSE. Description: If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_gs_nblock Type: INTEGER Default: 16 Description: For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: diago_full_acc Type: LOGICAL Default: .FALSE. Description: If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: efield Type: REAL Default: 0.D0 Description: Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if "lelfield"==.TRUE. and if k-points ("K_POINTS" card) are not automatic. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: efield_cart(i), i=1,3 Type: REAL Default: (0.D0, 0.D0, 0.D0) Description: Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in cartesian axis. Used only if "lelfield"==.TRUE. and if k-points ("K_POINTS" card) are automatic. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: efield_phase Type: CHARACTER Default: 'none' Description: Available options are: 'read' : set the zero of the electronic polarization (with "lelfield"==.true..) to the result of a previous calculation 'write' : write on disk data on electronic polarization to be read in another calculation 'none' : none of the above points +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: startingpot Type: CHARACTER Description: Available options are: 'atomic' : starting potential from atomic charge superposition (default for scf, *relax, *md) 'file' : start from existing "charge-density.xml" file in the directory specified by variables "prefix" and "outdir" For nscf and bands calculation this is the default and the only sensible possibility. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: startingwfc Type: CHARACTER Default: 'atomic+random' Description: Available options are: 'atomic' : Start from superposition of atomic orbitals. If not enough atomic orbitals are available, fill with random numbers the remaining wfcs The scf typically starts better with this option, but in some high-symmetry cases one can "loose" valence states, ending up in the wrong ground state. 'atomic+random' : As above, plus a superimposed "randomization" of atomic orbitals. Prevents the "loss" of states mentioned above. 'random' : Start from random wfcs. Slower start of scf but safe. It may also reduce memory usage in conjunction with "diagonalization"='cg'. 'file' : Start from an existing wavefunction file in the directory specified by variables "prefix" and "outdir". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tqr Type: LOGICAL Default: .FALSE. Description: If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: real_space Type: LOGICAL Default: .FALSE. Description: If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing! +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &IONS REQUIRED IF "CALCULATION" == 'RELAX', 'MD', 'VC-HRELAX', OR 'VC-MD' OPTIONAL FOR "CALCULATION" == 'SCF' (ONLY "ION_POSITIONS" IS USED) +-------------------------------------------------------------------- Variable: ion_positions Type: CHARACTER Default: 'default' Description: Available options are: 'default' : if restarting, use atomic positions read from the restart file; in all other cases, use atomic positions from standard input. 'from_input' : read atomic positions from standard input, even if restarting. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ion_velocities Type: CHARACTER Default: 'default' Description: Initial ionic velocities. Available options are: 'default' : start a new simulation from random thermalized distribution of velocities if "tempw" is set, with zero velocities otherwise; restart from atomic velocities read from the restart file 'from_input' : start or continue the simulation with atomic velocities read from standard input - see card "ATOMIC_VELOCITIES" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ion_dynamics Type: CHARACTER Description: Specify the type of ionic dynamics. For different type of calculation different possibilities are allowed and different default values apply: CASE ( "calculation" == 'relax' ) 'bfgs' : (default) use BFGS quasi-newton algorithm, based on the trust radius procedure, for structural relaxation 'damp' : use damped (quick-min Verlet) dynamics for structural relaxation Can be used for constrained optimisation: see "CONSTRAINTS" card 'fire' : use the FIRE minimization algorithm employing the semi-implicit Euler integration scheme see: Bitzek et al.,PRL, 97, 170201, (2006), doi: 10.1103/PhysRevLett.97.170201 Guenole et al.,CMS, 175, 109584, (2020), doi: 10.1016/j.commatsci.2020.109584 Can be used for constrained optimisation: see "CONSTRAINTS" card CASE ( "calculation" == 'md' ) 'verlet' : (default) use Verlet algorithm to integrate Newton's equation. For constrained dynamics, see "CONSTRAINTS" card 'velocity-verlet' : use velocity-Verlet algorithm to integrate Newton's equation. For constrained dynamics, see "CONSTRAINTS" card. 'langevin' : ion dynamics is over-damped Langevin 'langevin-smc' : over-damped Langevin with Smart Monte Carlo: see R.J. Rossky, JCP, 69, 4628 (1978), doi:10.1063/1.436415 CASE ( "calculation" == 'vc-relax' ) 'bfgs' : (default) use BFGS quasi-newton algorithm; "cell_dynamics" must be 'bfgs' too 'damp' : use damped (Beeman) dynamics for structural relaxation CASE ( "calculation" == 'vc-md' ) 'beeman' : (default) use Beeman algorithm to integrate Newton's equation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pot_extrapolation Type: CHARACTER Default: 'atomic' Description: Used to extrapolate the potential from preceding ionic steps. 'none' : no extrapolation 'atomic' : extrapolate the potential as if it was a sum of atomic-like orbitals 'first_order' : extrapolate the potential with first-order formula 'second_order' : as above, with second order formula Note: 'first_order' and 'second-order' extrapolation make sense only for molecular dynamics calculations +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfc_extrapolation Type: CHARACTER Default: 'none' Description: Used to extrapolate the wavefunctions from preceding ionic steps. 'none' : no extrapolation 'first_order' : extrapolate the wave-functions with first-order formula. 'second_order' : as above, with second order formula. Note: 'first_order' and 'second-order' extrapolation make sense only for molecular dynamics calculations +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: remove_rigid_rot Type: LOGICAL Default: .FALSE. Description: This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells. BEWARE: since the potential energy is no longer consistent with the forces (it still contains the spurious interaction with the repeated images), the total energy is not conserved anymore. However the dynamical and thermodynamical properties should be in closer agreement with those of an isolated system. Also the final energy of a structural relaxation will be higher, but the relaxation itself should be faster. +-------------------------------------------------------------------- ///--- VARIABLES USED FOR MOLECULAR DYNAMICS +-------------------------------------------------------------------- Variable: ion_temperature Type: CHARACTER Default: 'not_controlled' Description: Available options are: 'rescaling' : control ionic temperature via velocity rescaling (first method) see parameters "tempw", "tolp", and "nraise" (for VC-MD only). 'rescale-v' : control ionic temperature via velocity rescaling (second method) see parameters "tempw" and "nraise" 'rescale-T' : scale temperature of the thermostat every "nraise" steps by "delta_t", starting from "tempw". The temperature is controlled via velocitiy rescaling. 'reduce-T' : reduce temperature of the thermostat every "nraise" steps by the (negative) value "delta_t", starting from "tempw". If "delta_t" is positive, the target temperature is augmented. The temperature is controlled via velocitiy rescaling. 'nose' : control ionic temperature using Nose-Hoover thermostat. See also parameters "fnosep" , "tempw" , "nhpcl", "ndega" , "nhptyp" 'berendsen' : control ionic temperature using "soft" velocity rescaling - see parameters "tempw" and "nraise" 'andersen' : control ionic temperature using Andersen thermostat see parameters "tempw" and "nraise" 'svr' : control ionic temperature using stochastic-velocity rescaling (Donadio, Bussi, Parrinello, J. Chem. Phys. 126, 014101, 2007), with parameters "tempw" and "nraise". 'initial' : initialize ion velocities to temperature "tempw" and leave uncontrolled further on 'not_controlled' : (default) ionic temperature is not controlled +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tempw Type: REAL Default: 300.D0 Description: Starting temperature (Kelvin) in MD runs target temperature for most thermostats. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fnosep Type: REAL Default: 1.D0 Description: oscillation frequency of the Nose thermorstat (in THz) [note that 3 THz = 100 cm^-1], meaningful only with "ion_temperature = 'nose'" for Nose-Hoover chain one can ser frequncies for all "nhpcl" thermostats ( fnosep = X Y Z etc.) If only first is set, the defaults for the others will be the same. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nhpcl Type: INTEGER Default: 1 Description: number of thermostats in the Nose-Hoover chain; currently maximum allowed is 4 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nhptyp Type: INTEGER Default: 0 Description: type of the "massive" Nose-Hoover chain thermostat: * nhptyp = 0 usese one NH chain for all atoms. * nhtyp=1 uses a NH chain per each atomic type * nhptyp=2 use a NH chaing per atom, this one is usefulf for extremely rapid equipartioning. * nhptyp =3 together with "nhgrp" allows fine grained thermostat control +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nhgrp(i), i=1,ntyp Type: INTEGER Default: 0 Description: specifies which thermostat group to use for given atomic type when >0 assigns all the atoms in this type to thermostat labeled nhgrp(i), when =0 each atom in the type gets its own thermostat. Finally, when <0, then this atomic type will have temperature "not controlled". Example: HCOOLi, with types H (1), C(2), O(3), Li(4); setting nhgrp={2 2 0 -1} will add a common thermostat for both H & C, one thermostat per each O (2 in total), and a non-updated thermostat for Li which will effectively make temperature for Li "not controlled" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fnhscl(i), i=1,ntyp Type: REAL Default: (Nat_{total}-1)/Nat_{total} Description: these are the scaling factors to be used together with nhptyp=3 and nhgrp(i) in order to take care of possible reduction in the degrees of freedom due to constraints. Suppose that with the previous example HCOOLi, C-H bond is constrained. Then, these 2 atoms will have 5 degrees of freedom in total instead of 6, and one can set fnhscl={5/6 5/6 1. 1.}. This way the target kinetic energy for H&C will become 6(kT/2)*5/6 = 5(kT/2). This option is to be used for simulations with many constraints, such as rigid water with something else in there +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ndega Type: INTEGER Default: 0 Description: number of degrees of freedom used for temperature calculation ndega <= 0 sets the number of degrees of freedom to [3*nat-abs(ndega)], ndega > 0 is used as the target number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tolp Type: REAL Default: 100.D0 Description: Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: delta_t Type: REAL Default: 1.D0 Description: if "ion_temperature" == 'rescale-T' : at each step the instantaneous temperature is multiplied by delta_t; this is done rescaling all the velocities. if "ion_temperature" == 'reduce-T' : every 'nraise' steps the instantaneous temperature is reduced by -"delta_t" (i.e. "delta_t" < 0 is added to T) The instantaneous temperature is calculated at the end of every ionic move and BEFORE rescaling. This is the temperature reported in the main output. For "delta_t" < 0, the actual average rate of heating or cooling should be roughly C*delta_t/(nraise*dt) (C=1 for an ideal gas, C=0.5 for a harmonic solid, theorem of energy equipartition between all quadratic degrees of freedom). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nraise Type: INTEGER Default: 1 Description: if "ion_temperature" == 'reduce-T' : every "nraise" steps the instantaneous temperature is reduced by -"delta_t" (i.e. "delta_t" is added to the temperature) if "ion_temperature" == 'rescale-v' : every "nraise" steps the average temperature, computed from the last "nraise" steps, is rescaled to "tempw" if "ion_temperature" == 'rescaling' and "calculation" == 'vc-md' : every "nraise" steps the instantaneous temperature is rescaled to "tempw" if "ion_temperature" == 'berendsen' : the "rise time" parameter is given in units of the time step: tau = nraise*dt, so dt/tau = 1/nraise if "ion_temperature" == 'andersen' : the "collision frequency" parameter is given as nu=1/tau defined above, so nu*dt = 1/nraise if "ion_temperature" == 'svr' : the "characteristic time" of the thermostat is set to tau = nraise*dt +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: refold_pos Type: LOGICAL Default: .FALSE. Description: This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell. +-------------------------------------------------------------------- \\\--- ///--- KEYWORDS USED ONLY IN BFGS CALCULATIONS +-------------------------------------------------------------------- Variable: upscale Type: REAL Default: 100.D0 Description: Max reduction factor for "conv_thr" during structural optimization "conv_thr" is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but "conv_thr" will not be reduced to less that "conv_thr" / "upscale". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bfgs_ndim Type: INTEGER Default: 1 Description: Number of old forces and displacements vectors used in the PULAY (GDIIS) mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm. The variable "tgdiis_step" in this case sets whether to use to full GDIIS step or the BFGS trust_radius. When "bfgs_ndim" = 1, the standard quasi-Newton BFGS method is used. (bfgs only) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tgdiis_step Type: LOGICAL Default: .true. Description: When G-DIIS ("bfgs_ndim" > 1) is used for the structural relaxation this variable selects whether to use to full gdiis step or the BFGS trus radius. (bfgs only) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: trust_radius_max Type: REAL Default: 0.8D0 Description: Maximum ionic displacement in the structural relaxation. (bfgs only) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: trust_radius_min Type: REAL Default: 1.D-3 Description: Minimum ionic displacement in the structural relaxation BFGS is reset when "trust_radius" < "trust_radius_min". (bfgs only) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: trust_radius_ini Type: REAL Default: 0.5D0 Description: Initial ionic displacement in the structural relaxation. (bfgs only) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: w_1 Type: REAL Default: 0.01D0 See: w_2 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: w_2 Type: REAL Default: 0.5D0 Description: Parameters used in line search based on the Wolfe conditions. (bfgs only) +-------------------------------------------------------------------- \\\--- ///--- KEYWORDS USED ONLY IN THE FIRE MINIMIZATION ALGORITHM +-------------------------------------------------------------------- Variable: fire_alpha_init Type: REAL Default: 0.2D0 Description: Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fire_falpha Type: REAL Default: 0.99D0 Description: Scaling of the alpha mixing parameter for steps with P > 0; +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fire_nmin Type: INTEGER Default: 5 Description: Minimum number of steps with P > 0 before increase of "dt" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fire_f_inc Type: REAL Default: 1.1D0 Description: Factor for increasing "dt" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fire_f_dec Type: REAL Default: 0.5D0 Description: Factor for decreasing "dt" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fire_dtmax Type: REAL Default: 10.D0 Description: Determines the maximum value of "dt" in the FIRE minimization; dtmax = fire_dtmax*"dt" +-------------------------------------------------------------------- \\\--- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &CELL INPUT THIS NAMELIST ONLY IF "CALCULATION" == 'VC-RELAX' OR 'VC-MD' +-------------------------------------------------------------------- Variable: cell_dynamics Type: CHARACTER Description: Specify the type of dynamics for the cell. For different type of calculation different possibilities are allowed and different default values apply: CASE ( "calculation" == 'vc-relax' ) 'none' : no dynamics 'sd' : steepest descent ( not implemented ) 'damp-pr' : damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian 'damp-w' : damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian 'bfgs' : BFGS quasi-newton algorithm (default) "ion_dynamics" must be 'bfgs' too CASE ( "calculation" == 'vc-md' ) 'none' : no dynamics 'pr' : (Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian 'w' : (Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: press Type: REAL Default: 0.D0 Description: Target pressure [KBar] in a variable-cell md or relaxation run. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wmass Type: REAL Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD Description: Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax') +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: cell_factor Type: REAL Default: 2.0 for variable-cell calculations, 1.0 otherwise Description: Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: press_conv_thr Type: REAL Default: 0.5D0 Kbar Description: Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: cell_dofree Type: CHARACTER Default: 'all' Description: Select which of the cell parameters should be moved: 'all' : all axis and angles are moved 'ibrav' : all axis and angles are moved, but the lattice remains consistent with the initial ibrav choice. You can use this option in combination with any other one by specifying "ibrav+option". Please note that some combinations do not make sense for some crystals and will guarantee that the relax will never converge. E.g. 'ibrav+2Dxy' is not a problem for hexagonal cells, but will never converge for cubic ones. 'a' : the x component of axis 1 (v1_x) is fixed 'b' : the y component of axis 2 (v2_y) is fixed 'c' : the z component of axis 3 (v3_z) is fixed 'fixa' : axis 1 (v1_x,v1_y,v1_z) is fixed 'fixb' : axis 2 (v2_x,v2_y,v2_z) is fixed 'fixc' : axis 3 (v3_x,v3_y,v3_z) is fixed 'x' : only the x component of axis 1 (v1_x) is moved 'y' : only the y component of axis 2 (v2_y) is moved 'z' : only the z component of axis 3 (v3_z) is moved 'xy' : only v1_x and v2_y are moved 'xz' : only v1_x and v3_z are moved 'yz' : only v2_y and v3_z are moved 'xyz' : only v1_x, v2_y, v3_z are moved 'shape' : all axis and angles, keeping the volume fixed 'volume' : the volume changes, keeping all angles fixed (i.e. only celldm(1) changes) '2Dxy' : only x and y components are allowed to change '2Dshape' : as above, keeping the area in xy plane fixed 'epitaxial_ab' : fix axis 1 and 2 while allowing axis 3 to move 'epitaxial_ac' : fix axis 1 and 3 while allowing axis 2 to move 'epitaxial_bc' : fix axis 2 and 3 while allowing axis 1 to move BEWARE: if axis are not orthogonal, some of these options do not work (symmetry is broken). If you are not happy with them, edit subroutine init_dofree in file Modules/cell_base.f90 +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &FCP INPUT THIS NAMELIST ONLY IF "LFCP" = .TRUE. +-------------------------------------------------------------------- Variable: fcp_mu Type: REAL Status: REQUIRED Description: The target Fermi energy (eV). One can start with appropriate total charge of the system by giving "tot_charge" . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_dynamics Type: CHARACTER Description: Specify the type of dynamics for the Fictitious Charge Particle (FCP). For different type of calculation different possibilities are allowed and different default values apply: CASE ( "calculation" == 'relax' ) 'bfgs' : (default) BFGS quasi-newton algorithm, coupling with ions relaxation "ion_dynamics" must be 'bfgs' too 'newton' : Newton-Raphson algorithm with DIIS "ion_dynamics" must be 'damp' too 'damp' : damped (quick-min Verlet) dynamics for FCP relaxation "ion_dynamics" must be 'damp' too 'lm' : Line-Minimization algorithm for FCP relaxation "ion_dynamics" must be 'damp' too CASE ( "calculation" == 'md' ) 'velocity-verlet' : (default) Velocity-Verlet algorithm to integrate Newton's equation. "ion_dynamics" must be 'verlet' too 'verlet' : Verlet algorithm to integrate Newton's equation. "ion_dynamics" must be 'verlet' too +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_conv_thr Type: REAL Default: 1.D-2 Description: Convergence threshold on force (eV) for FCP relaxation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_ndiis Type: INTEGER Default: 4 Description: Size of DIIS for FCP relaxation, used only if "fcp_dynamics" = 'newton'. +-------------------------------------------------------------------- ///--- VARIABLES USED FOR FCP DYNAMICS. +-------------------------------------------------------------------- Variable: fcp_mass Type: REAL Default: 5.D+6 / (xy area) for ESM only; 5.D+4 / (xy area) for ESM-RISM Description: Mass of the FCP. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_velocity Type: REAL Default: determined by "fcp_temperature" Description: Initial velocity of the FCP. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_temperature Type: CHARACTER Default: "ion_temperature" Description: Available options are: 'rescaling' : control FCP's temperature via velocity rescaling (first method) see parameters "fpc_tempw" and "fcp_tolp". 'rescale-v' : control FCP's temperature via velocity rescaling (second method) see parameters "fcp_tempw" and "fcp_nraise" 'rescale-T' : control FCP's temperature via velocity rescaling (third method) see parameter "fcp_delta_t" 'reduce-T' : reduce FCP's temperature every "fcp_nraise" steps by the (negative) value "fcp_delta_t" 'berendsen' : control FCP's temperature using "soft" velocity rescaling - see parameters "fcp_tempw" and "fcp_nraise" 'andersen' : control FCP's temperature using Andersen thermostat see parameters "fcp_tempw" and "fcp_nraise" 'initial' : initialize FCP's velocities to temperature "fcp_tempw" and leave uncontrolled further on 'not_controlled' : (default) FCP's temperature is not controlled +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_tempw Type: REAL Default: "tempw" Description: Starting temperature (Kelvin) in FCP dynamics runs target temperature for most thermostats. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_tolp Type: REAL Default: "tolp" Description: Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_delta_t Type: REAL Default: "delta_t" Description: if "fcp_temperature" == 'rescale-T' : at each step the instantaneous temperature is multiplied by fcp_delta_t; this is done rescaling all the velocities. if "fcp_temperature" == 'reduce-T' : every "fcp_nraise" steps the instantaneous temperature is reduced by -"fcp_delta_t" (i.e. "fcp_delta_t" < 0 is added to T) The instantaneous temperature is calculated at the end of FCP's move and BEFORE rescaling. This is the temperature reported in the main output. For "fcp_delta_t" < 0, the actual average rate of heating or cooling should be roughly C*fcp_delta_t/(fcp_nraise*dt) (C=1 for an ideal gas, C=0.5 for a harmonic solid, theorem of energy equipartition between all quadratic degrees of freedom). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fcp_nraise Type: INTEGER Default: "nraise" Description: if "fcp_temperature" == 'reduce-T' : every "fcp_nraise" steps the instantaneous temperature is reduced by -"fcp_delta_t" (i.e. "fcp_delta_t" is added to the temperature) if "fcp_temperature" == 'rescale-v' : every "fcp_nraise" steps the average temperature, computed from the last "fcp_nraise" steps, is rescaled to "fcp_tempw" if "fcp_temperature" == 'berendsen' : the "rise time" parameter is given in units of the time step: tau = fcp_nraise*dt, so dt/tau = 1/fcp_nraise if "fcp_temperature" == 'andersen' : the "collision frequency" parameter is given as nu=1/tau defined above, so nu*dt = 1/fcp_nraise +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: freeze_all_atoms Type: LOGICAL Default: .FALSE. Description: If .TRUE., freeze all atoms to perform relaxation or dynamics only with FCP. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &RISM INPUT THIS NAMELIST ONLY IF "TRISM" = .TRUE. +-------------------------------------------------------------------- Variable: nsolv Type: INTEGER Status: REQUIRED Description: The number of solvents (i.e. molecular species) in the unit cell +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: closure Type: CHARACTER Default: 'kh' Description: Specify the type of closure equation: 'kh' : The Kovalenko and Hirata's model. [A.Kovalenko, F.Hirata, JCP 110, 10095 (1999), doi:10.1063/1.478883] 'hnc' : The HyperNetted-Chain model, which is suitable only for solvents without charge. [J.P.Hansen et al., Theory of simple liquids. Academic Press, London, 1990] +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tempv Type: REAL Default: 300.D0 Description: Temperature (Kelvin) of solvents. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecutsolv Type: REAL Default: 4 * "ecutwfc" Description: Kinetic energy cutoff (Ry) for solvent's correlation functions. If a solute is an isolated system or slab, you may allowed to use default value. For a frameworked or porous solute (e.g. Zeolite, MOF), it is desirable to apply a larger value. Solvents confined in a framework often have a high frequency. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: solute_lj(i), i=1,ntyp Type: CHARACTER Default: 'uff' Description: Specify the Lennard-Jones potential of solute on atomic type 'i': 'none' : The Lennard-Jones potential is not specified here. you must set "solute_epsilon" and "solute_sigma". 'uff' : Universal Force Field. [A.K.Rappe et al., JACS 144, 10024 (1992), doi:10.1021/ja00051a040] 'clayff' : Clay's Force Field [R.T.Cygan et al., JPC B 108, 1255 (2004), doi:10.1021/jp0363287] 'opls-aa' : OPLS-AA (generic parameters for QM/MM) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: solute_epsilon(i), i=1,ntyp Type: REAL Description: The Lennard-Jones potential of solute on atomic type 'i'. Here, you can set the parameter 'epsilon' (kcal/mol). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: solute_sigma(i), i=1,ntyp Type: REAL Description: The Lennard-Jones potential of solute on atomic type 'i'. Here, you can set the parameter 'sigma' (Angstrom). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: starting1d Type: CHARACTER Description: 'zero' : Starting correlation functions of 1D-RISM from zero. ( default for scf, *relax, *md ) 'file' : Start from existing "1d-rism_csvv_r.xml" file in the directory specified by variables "prefix" and "outdir". 'fix' : Read from existing "1d-rism_csvv_r.xml" file in the directory specified by variables "prefix" and "outdir", and never calculate 1D-RISM. For nscf and bands calculation this is the default. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: starting3d Type: CHARACTER Description: 'zero' : Starting correlation functions of 3D-RISM from zero. ( default for scf, *relax, *md ) 'file' : Start from existing "3d-rism_csuv_r.dat" file in the directory specified by variables "prefix" and "outdir". For nscf and bands calculation this is the default. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: smear1d Type: REAL Default: 2.D0 Description: Coulomb smearing radius (a.u.) for 1D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: smear3d Type: REAL Default: 2.D0 Description: Coulomb smearing radius (a.u.) for 3D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism1d_maxstep Type: INTEGER Default: 50000 Description: Maximum number of iterations in a 1D-RISM step. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism3d_maxstep Type: INTEGER Default: 5000 Description: Maximum number of iterations in a 3D-RISM step. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism1d_conv_thr Type: REAL Default: 1.D-8 Description: Convergence threshold for 1D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism3d_conv_thr Type: REAL Default: 1.D-5 if "lgcscf" == .FALSE.; 5.D-6 if "lgcscf" == .TRUE. Description: Convergence threshold for 3D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mdiis1d_size Type: INTEGER Default: 20 Description: Size of Modified DIIS (MDIIS) for 1D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mdiis3d_size Type: INTEGER Default: 10 Description: Size of Modified DIIS (MDIIS) for 3D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mdiis1d_step Type: REAL Default: 0.5D0 Description: Step of Modified DIIS (MDIIS) for 1D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: mdiis3d_step Type: REAL Default: 0.8D0 Description: Step of Modified DIIS (MDIIS) for 3D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism1d_bond_width Type: REAL Description: Gaussian width of bonds to smear intra-molecular correlation for 1D-RISM. If 3D-RISM calculation, default is 0. If Laue-RISM calculation, default is 2 / SQRT("ecutwfc"). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism1d_dielectric Type: REAL Default: -1.0D0 Description: Dielectric constant for 1D-RISM. If "rism1d_dielectric" > 0, dielectrically consistent RISM (DRISM) is performed. For details of DRISM, see: J.S.Perkyns and B.M.Pettitt, CPL 1992, 190, 626, doi:10.1016/0009-2614(92)85201-K +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism1d_molesize Type: REAL Default: 2.0D0 Description: Size of solvent molecules (a.u.) for 1D-RISM. This is used only if "rism1d_dielectric" > 0. If you have large molecules, you have to set ~ 20 a.u. . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism1d_nproc Type: INTEGER Default: 128 Description: Number of processes to calculate 1D-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rism3d_conv_level Type: REAL Default: 0.1 if "laue_both_hands" == .FALSE. .AND. "lgcscf" == .FALSE.; 0.3 if "laue_both_hands" == .FALSE. .AND. "lgcscf" == .TRUE.; 0.5 if "laue_both_hands" == .TRUE. Description: Convergence level of 3D-RISM. 0.0 : Convergence level is 'low'. Convergence threshold of 3D-RISM is greater than "rism3d_conv_thr", when estimated energy error >> "conv_thr" . The threshold becomes "rism3d_conv_thr", when estimated energy error is enough small. 0.0 0.0; -1.0 if "laue_expand_right" <= 0.0 Description: If positive value, set the buffering length [in a.u.] of the solvent region on right-hand side of the unit cell. Then correlation functions are defined inside of [ "laue_starting_right" - "laue_buffer_right" , L_z/2 + "laue_expand_right" ]. This is only for Laue-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_buffer_left Type: REAL Default: 8.0 if "laue_expand_left" > 0.0; -1.0 if "laue_expand_left" <= 0.0 Description: If positive value, set the buffering length [in a.u.] of the solvent region on left-hand side of the unit cell. Then correlation functions are defined inside of [ -L_z/2 - "laue_expand_left" , "laue_starting_left" + "laue_buffer_left" ]. This is only for Laue-RISM. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_both_hands Type: LOGICAL Default: .FALSE. Description: If .TRUE., you can set different densities to the solvent regions of right-hand side and left-hand side. See "SOLVENTS" card. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_wall Type: CHARACTER Default: 'auto' Description: Set the repulsive wall with (1/r)^12 term of Lennard-Jones potential. This is only for Laue-RISM. 'none' : The repulsive wall is not defined. 'auto' : The repulsive wall is defined, whose edge position is set automatically. One does not have to set "laue_wall_z" (the edge position). 'manual' : The repulsive wall is defined, whose edge position is set manually. One have to set "laue_wall_z" (the edge position). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_wall_z Type: REAL Default: 0.0 Description: Set the edge position [in a.u.] of the repulsive wall. If "laue_expand_right" > 0.0, the repulsive wall is defined on [ -inf , "laue_wall_z" ]. If "laue_expand_left" > 0.0, the repulsive wall is defined on [ "laue_wall_z" , inf ]. This is only for Laue-RISM and "laue_wall" == 'manual' . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_wall_rho Type: REAL Default: 0.01 Description: The density (1/bohr^3) of the repulsive wall. This is only for Laue-RISM and "laue_wall" /= 'none' . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_wall_epsilon Type: REAL Default: 0.1 Description: The Lennard-Jones potential of the repulsive wall. Here, you can set the parameter 'epsilon' (kcal/mol). This is only for Laue-RISM and "laue_wall" /= 'none' . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_wall_sigma Type: REAL Default: 4.0 Description: The Lennard-Jones potential of the repulsive wall. Here, you can set the parameter 'sigma' (Angstrom). This is only for Laue-RISM and "laue_wall" /= 'none' . +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: laue_wall_lj6 Type: LOGICAL Default: .FALSE. Description: If .TRUE., the attractive term -(1/r)^6 of Lennard-Jones potential is added. This is only for Laue-RISM and "laue_wall" /= 'none' . +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: ATOMIC_SPECIES ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// ATOMIC_SPECIES X(1) Mass_X(1) PseudoPot_X(1) X(2) Mass_X(2) PseudoPot_X(2) . . . X(ntyp) Mass_X(ntyp) PseudoPot_X(ntyp) ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: X Type: CHARACTER Description: label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Mass_X Type: REAL Description: mass of the atomic species [amu: mass of C = 12] Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: PseudoPot_X Type: CHARACTER Description: File containing PP for this species. The pseudopotential file is assumed to be in the new UPF format. If it doesn't work, the pseudopotential format is determined by the file name: *.vdb or *.van Vanderbilt US pseudopotential code *.RRKJ3 Andrea Dal Corso's code (old format) none of the above old PWscf norm-conserving format +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } ________________________________________________________________________ * IF calculation == 'bands' OR calculation == 'nscf' : Specified atomic positions will be IGNORED and those from the previous scf calculation will be used instead !!! * ELSE : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } X(1) x(1) y(1) z(1) { if_pos(1)(1) if_pos(2)(1) if_pos(3)(1) } X(2) x(2) y(2) z(2) { if_pos(1)(2) if_pos(2)(2) if_pos(3)(2) } . . . X(nat) x(nat) y(nat) z(nat) { if_pos(1)(nat) if_pos(2)(nat) if_pos(3)(nat) } ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: { alat | bohr | angstrom | crystal | crystal_sg } Default: (DEPRECATED) alat Description: Units for ATOMIC_POSITIONS: alat : atomic positions are in cartesian coordinates, in units of the lattice parameter (either celldm(1) or A). If no option is specified, 'alat' is assumed; not specifying units is DEPRECATED and will no longer be allowed in the future bohr : atomic positions are in cartesian coordinate, in atomic units (i.e. Bohr radii) angstrom : atomic positions are in cartesian coordinates, in Angstrom crystal : atomic positions are in crystal coordinates, i.e. in relative coordinates of the primitive lattice vectors as defined either in card "CELL_PARAMETERS" or via the ibrav + celldm / a,b,c... variables crystal_sg : atomic positions are in crystal coordinates, i.e. in relative coordinates of the primitive lattice. This option differs from the previous one because in this case only the symmetry inequivalent atoms are given. The variable "space_group" must indicate the space group number used to find the symmetry equivalent atoms. The other variables that control this option are uniqueb, origin_choice, and rhombohedral. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: X Type: CHARACTER Description: label of the atom as specified in "ATOMIC_SPECIES" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: x, y, z Type: REAL Description: atomic positions NOTE: each atomic coordinate can also be specified as a simple algebraic expression. To be interpreted correctly expression must NOT contain any blank space and must NOT start with a "+" sign. The available expressions are: + (plus), - (minus), / (division), * (multiplication), ^ (power) All numerical constants included are considered as double-precision numbers; i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are not available, although sqrt can be replaced with ^(1/2). Example: C 1/3 1/2*3^(-1/2) 0 is equivalent to C 0.333333 0.288675 0.000000 Please note that this feature is NOT supported by XCrysDen (which will display a wrong structure, or nothing at all). When atomic positions are of type crystal_sg coordinates can be given in the following four forms (Wyckoff positions): C 1a C 8g x C 24m x y C 48n x y z The first form must be used when the Wyckoff letter determines uniquely all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3 coordinates respectively are needed. The forms: C 8g x x x C 24m x x y are not allowed, but C x x x C x x y C x y z are correct. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: if_pos(1), if_pos(2), if_pos(3) Type: INTEGER Default: 1 Description: component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run. With crystal_sg atomic coordinates the constraints are copied in all equivalent atoms. +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } ________________________________________________________________________ * IF tpiba OR crystal OR tpiba_b OR crystal_b OR tpiba_c OR crystal_c : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c nks xk_x(1) xk_y(1) xk_z(1) wk(1) xk_x(2) xk_y(2) xk_z(2) wk(2) . . . xk_x(nks) xk_y(nks) xk_z(nks) wk(nks) ///////////////////////////////////////// * ELSE IF automatic : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// K_POINTS automatic nk1 nk2 nk3 sk1 sk2 sk3 ///////////////////////////////////////// * ELSE IF gamma : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// K_POINTS gamma ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } Default: tbipa Description: K_POINTS options are: tpiba : read k-points in cartesian coordinates, in units of 2 pi/a (default) automatic : automatically generated uniform grid of k-points, i.e, generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset. nk1, nk2, nk3 as in Monkhorst-Pack grids k1, k2, k3 must be 0 ( no offset ) or 1 ( grid displaced by half a grid step in the corresponding direction ) BEWARE: only grids having the full symmetry of the crystal work with tetrahedra. Some grids with offset may not work. crystal : read k-points in crystal coordinates, i.e. in relative coordinates of the reciprocal lattice vectors gamma : use k = 0 (no need to list k-point specifications after card) In this case wavefunctions can be chosen as real, and specialized subroutines optimized for calculations at the gamma point are used (memory and cpu requirements are reduced by approximately one half). tpiba_b : Used for band-structure plots. See Doc/brillouin_zones.pdf for usage of BZ labels; otherwise, k-points are in units of 2 pi/a. nks points specify nks-1 lines in reciprocal space. Every couple of points identifies the initial and final point of a line. pw.x generates N intermediate points of the line where N is the weight of the first point. crystal_b : As tpiba_b, but k-points are in crystal coordinates. See Doc/brillouin_zones.pdf for usage of BZ labels. tpiba_c : Used for band-structure contour plots. k-points are in units of 2 pi/a. nks must be 3. 3 k-points k_0, k_1, and k_2 specify a rectangle in reciprocal space of vertices k_0, k_1, k_2, k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+ \beta (k_2-k_0) with 0 <\alpha,\beta < 1. The code produces a uniform mesh n1 x n2 k points in this rectangle. n1 and n2 are the weights of k_1 and k_2. The weight of k_0 is not used. crystal_c : As tpiba_c, but k-points are in crystal coordinates. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nks Type: INTEGER Description: Number of supplied special k-points. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: xk_x, xk_y, xk_z, wk Type: REAL Description: Special k-points (xk_x/y/z) in the irreducible Brillouin Zone (IBZ) of the lattice (with all symmetries) and weights (wk) See the literature for lists of special points and the corresponding weights. If the symmetry is lower than the full symmetry of the lattice, additional points with appropriate weights are generated. Notice that such procedure assumes that ONLY k-points in the IBZ are provided in input In a non-scf calculation, weights do not affect the results. If you just need eigenvalues and eigenvectors (for instance, for a band-structure plot), weights can be set to any value (for instance all equal to 1). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nk1, nk2, nk3 Type: INTEGER Description: These parameters specify the k-point grid (nk1 x nk2 x nk3) as in Monkhorst-Pack grids. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: sk1, sk2, sk3 Type: INTEGER Description: The grid offsets; sk1, sk2, sk3 must be 0 ( no offset ) or 1 ( grid displaced by half a grid step in the corresponding direction ). +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: ADDITIONAL_K_POINTS { tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c } Optional card. Adds a list of k-points with zero weight, after those used for the scf calculation. When doing an EXX calculation and "nq1x", "nq2x" or "nq3x" are different from one, also include the required k+q points. The main use of this card is to do band plots with EXX. ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// ADDITIONAL_K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c nks_add k_x(1) k_y(1) k_z(1) wk_(1) k_x(2) k_y(2) k_z(2) wk_(2) . . . k_x(nks_add) k_y(nks_add) k_z(nks_add) wk_(nks_add) ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: { tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c } Default: tbipa Description: for the explanation of the K_POINTS' options, see "K_POINTS" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nks_add Type: INTEGER Description: Number of supplied "additional" k-points. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: k_x, k_y, k_z, wk_ Type: REAL Description: for the respective explanation, see the "xk_x", "xk_y", "xk_z", "wk" +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: CELL_PARAMETERS { alat | bohr | angstrom } OPTIONAL CARD, MUST BE PRESENT IF "IBRAV" == 0, MUST BE ABSENT OTHERWISE ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// CELL_PARAMETERS { alat | bohr | angstrom } v1(1) v1(2) v1(3) v2(1) v2(2) v2(3) v3(1) v3(2) v3(3) ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: { alat | bohr | angstrom } Description: Unit for lattice vectors; options are: 'bohr' / 'angstrom': lattice vectors in bohr-radii / angstrom. In this case the lattice parameter alat = sqrt(v1*v1). 'alat' / nothing specified: lattice vectors in units of the lattice parameter (either "celldm"(1) or "A"). Not specifying units is DEPRECATED and will not be allowed in the future. If neither unit nor lattice parameter are specified, 'bohr' is assumed - DEPRECATED, will no longer be allowed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: v1, v2, v3 Type: REAL Description: Crystal lattice vectors (in cartesian axis): v1(1) v1(2) v1(3) ... 1st lattice vector v2(1) v2(2) v2(3) ... 2nd lattice vector v3(1) v3(2) v3(3) ... 3rd lattice vector +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: CONSTRAINTS OPTIONAL CARD, USED FOR CONSTRAINED DYNAMICS OR CONSTRAINED OPTIMIZATIONS (ONLY IF "ION_DYNAMICS"=='DAMP','VERLET' OR 'VELOCITY-VERLET', VARIABLE-CELL EXCEPTED) When this card is present the SHAKE algorithm is automatically used. ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// CONSTRAINTS nconstr { constr_tol } constr_type(1) constr(1)(1) constr(2)(1) [ constr(3)(1) constr(4)(1) ] { constr_target(1) } constr_type(2) constr(1)(2) constr(2)(2) [ constr(3)(2) constr(4)(2) ] { constr_target(2) } . . . constr_type(nconstr) constr(1)(nconstr) constr(2)(nconstr) [ constr(3)(nconstr) constr(4)(nconstr) ] { constr_target(nconstr) } ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nconstr Type: INTEGER Description: Number of constraints. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: constr_tol Type: REAL Description: Tolerance for keeping the constraints satisfied. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: constr_type Type: CHARACTER Description: Type of constraint : 'type_coord' : constraint on global coordination-number, i.e. the average number of atoms of type B surrounding the atoms of type A. The coordination is defined by using a Fermi-Dirac. (four indexes must be specified). 'atom_coord' : constraint on local coordination-number, i.e. the average number of atoms of type A surrounding a specific atom. The coordination is defined by using a Fermi-Dirac. (four indexes must be specified). 'distance' : constraint on interatomic distance (two atom indexes must be specified). 'planar_angle' : constraint on planar angle (three atom indexes must be specified). 'torsional_angle' : constraint on torsional angle (four atom indexes must be specified). 'bennett_proj' : constraint on the projection onto a given direction of the vector defined by the position of one atom minus the center of mass of the others. G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010), doi:10.1016/j.jnucmat.2010.06.001 'potential_wall' : (experimental) add a potential wall at the origin normal to the the z-axis. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: constr(1), constr(2), constr(3), constr(4) Description: These variables have different meanings for different constraint types: 'type_coord' : constr(1) is the first index of the atomic type involved constr(2) is the second index of the atomic type involved constr(3) is the cut-off radius for estimating the coordination constr(4) is a smoothing parameter 'atom_coord' : constr(1) is the atom index of the atom with constrained coordination constr(2) is the index of the atomic type involved in the coordination constr(3) is the cut-off radius for estimating the coordination constr(4) is a smoothing parameter 'distance' : atoms indices object of the constraint, as they appear in the "ATOMIC_POSITIONS" card 'planar_angle', 'torsional_angle' : atoms indices object of the constraint, as they appear in the "ATOMIC_POSITIONS" card (beware the order) 'bennett_proj' : constr(1) is the index of the atom whose position is constrained. constr(2:4) are the three coordinates of the vector that specifies the constraint direction. 'potential_wall' : Formula is: External force = prefac * exponent * Exp(-exponent). Force is only applied on atoms within the cutoff. constr(1) is the prefactor constr(2) is the value in the exponent constr(3) is the cutoff (in a.u.) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: constr_target Type: REAL Description: Target for the constrain ( angles are specified in degrees ). This variable is optional. +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: OCCUPATIONS OPTIONAL CARD, USED ONLY IF "OCCUPATIONS" == 'FROM_INPUT', IGNORED OTHERWISE ! ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// OCCUPATIONS f_inp1(1) f_inp1(2) . . . f_inp1(nbnd) [ f_inp2(1) f_inp2(2) . . . f_inp2(nbnd) ] ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: f_inp1 Type: REAL Description: Occupations of individual states (MAX 10 PER ROW). For spin-polarized calculations, these are majority spin states. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: f_inp2 Type: REAL Description: Occupations of minority spin states (MAX 10 PER ROW) To be specified only for spin-polarized calculations. +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: ATOMIC_VELOCITIES { a.u } OPTIONAL CARD, READS VELOCITIES FROM STANDARD INPUT ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// ATOMIC_VELOCITIES { a.u } V(1) vx(1) vy(1) vz(1) V(2) vx(2) vy(2) vz(2) . . . V(nat) vx(nat) vy(nat) vz(nat) ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: { a.u } +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: V Type: CHARACTER Description: label of the atom as specified in ATOMIC_SPECIES +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: vx, vy, vz Type: REAL Description: atomic velocities along x y and z direction +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: ATOMIC_FORCES OPTIONAL CARD USED TO SPECIFY EXTERNAL FORCES ACTING ON ATOMS. BEWARE: if the sum of external forces is not zero, the center of mass of the system will move ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// ATOMIC_FORCES X(1) fx(1) fy(1) fz(1) X(2) fx(2) fy(2) fz(2) . . . X(nat) fx(nat) fy(nat) fz(nat) ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: X Type: CHARACTER Description: label of the atom as specified in "ATOMIC_SPECIES" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: fx, fy, fz Type: REAL Description: external force on atom X (cartesian components, Ry/a.u. units) +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: SOLVENTS { 1/cell | mol/L | g/cm^3 } OPTIONAL CARD, USED ONLY IF "TRISM" = .TRUE., IGNORED OTHERWISE ! ________________________________________________________________________ * IF laue_both_hands = .FALSE. : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// SOLVENTS { 1/cell | mol/L | g/cm^3 } X(1) Density(1) Molecule(1) X(2) Density(2) Molecule(2) . . . X(nsolv) Density(nsolv) Molecule(nsolv) ///////////////////////////////////////// * ELSE IF laue_both_hands = .TRUE. : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// SOLVENTS { 1/cell | mol/L | g/cm^3 } X(1) Density_Left(1) Density_Right(1) Molecule(1) X(2) Density_Left(2) Density_Right(2) Molecule(2) . . . X(nsolv) Density_Left(nsolv) Density_Right(nsolv) Molecule(nsolv) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: { 1/cell | mol/L | g/cm^3 } Description: 1/cell : solvent's densities are specified as number of molecules in the unit cell. mol/L : solvent's densities are specified as molar concentrations. g/cm^3 : solvent's densities are in gram per cm^3. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: X Type: CHARACTER Description: label of the solvent molecule. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Density Type: REAL Description: density of the solvent molecule. if not positive value is set, density is read from MOL-file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Molecule Type: CHARACTER Description: MOL-file of the solvent molecule. in the MOL-file, molecular structure and some other data are written. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: X Type: CHARACTER Description: label of the solvent molecule. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Density_Left Type: REAL Description: density of the solvent molecule in the left-hand side. if not positive value is set, density is read from MOL-file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Density_Right Type: REAL Description: density of the solvent molecule in the right-hand side. if not positive value is set, density is read from MOL-file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: Molecule Type: CHARACTER Description: MOL-file of the solvent molecule. in the MOL-file, molecular structure and some other data are written. +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== CARD: HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo ________________________________________________________________________ * IF DFT+U : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo U label(1)-manifold(1) u_val(1) [ ALPHA label(1)-manifold(1) alpha_val(1) ] [ J0 label(1)-manifold(1) j0_val(1) ] . . . U label(n)-manifold(n) u_val(n) [ ALPHA label(n)-manifold(n) alpha_val(n) ] [ J0 label(n)-manifold(n) j0_val(n) ] ///////////////////////////////////////// * ELSE IF DFT+U+J : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo paramType(1) label(1)-manifold(1) paramValue(1) . . . paramType(n) label(n)-manifold(n) paramValue(n) ///////////////////////////////////////// * ELSE IF DFT+U+V : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo U label(I)-manifold(I) u_val(I) [ J0 label(I)-manifold(I) j0_val(I) ] V label(I)-manifold(I) label(J)-manifold(J) I J v_val(I,J) . . . U label(N)-manifold(N) u_val(N) [ J0 label(N)-manifold(N) j0_val(N) ] V label(N)-manifold(N) label(M)-manifold(M) N M v_val(N,M) ///////////////////////////////////////// * ELSE IF DFT+U (orbital-resolved) : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo U label(1)-shell(1) u_val(1) eigenstate(1,m) [ ALPHA label(1)-shell(1) alpha_val(1) eigenstate(1,m) ] . . . U label(n)-shell(n) u_val(n) eigenstate(n,m) [ ALPHA label(n)-shell(n) alpha_val(n) eigenstate(n,m) ] ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Card's flags: atomic | ortho-atomic | norm-atomic | wf | pseudo Description: HUBBARD options are: atomic : use atomic orbitals (read from pseudopotential) to build the Hubbard projectors ortho-atomic : use Lowdin orthogonalized atomic orbitals. This option is recommended to be used whenever possible instead of atomic because it allows to avoid applying Hubbard corrections twice in the orbital overlap regions. norm-atomic : Lowdin normalization of atomic orbitals. Keep in mind: atomic orbitals are not orthogonalized in this case. This is a "quick and dirty" trick to be used when atomic orbitals from the pseudopotential are not normalized (and thus produce occupation whose value exceeds unity). wf : use Wannier functions to built Hubbard projectors. The information about the Wannier functionas are read from file "prefix".hub that must be generated using pmw.x (see PP/src/poormanwannier.f90 for details). Note: these are not maximally localized Wannier functions. (see PP/examples/example05) pseudo : use the pseudopotential projectors. The charge density outside the atomic core radii is excluded. N.B.: for atoms with +U, a pseudopotential with the all-electron atomic orbitals are required (i.e., as generated by ld1.x with lsave_wfc flag). NB: forces and stress are currently implemented only for the 'atomic', 'ortho-atomic', and 'pseudo' Hubbard projectors. Check Doc/Hubbard_input.pdf to see how to specify Hubbard parameters U, ALPHA, J0, J, B, E2, E3, V in the HUBBARD card. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(1)-manifold(1), u_val(1) Type: CHARACTER-LITERAL, CHARACTER, REAL Description: Syntax: U label-manifold u_val Where: U = string constant "U"; indicates the specs for the U parameter will be given label = label of the atom (as defined in "ATOMIC_SPECIES") manifold = specs of the manifold (e.g., 3d, 2p...) u_val = value of the U parameter (in eV) Example: HUBBARD (ortho-atomic) U Mn-3d 5.0 U Ni-3d 6.0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(1)-manifold(1), alpha_val(1) Type: CHARACTER-LITERAL, CHARACTER, REAL Description: Remark: specs of ALPHA parameters are optional ALPHA is the perturbation used to compute U (and V) with the linear-response method of Cococcioni and de Gironcoli, PRB 71, 035105 (2005). Syntax: ALPHA label-manifold alpha_val Where: ALPHA = string constant "ALPHA"; indicates that specs for the ALPHA parameter will be given label = label of the atom (as defined in "ATOMIC_SPECIES") manifold = specs of the manifold (e.g., 3d, 2p...) alpha_val = value of the ALPHA parameter (in eV) Example: HUBBARD (ortho-atomic) U Ni-3d 5.00 ALPHA Ni-3d 0.05 U Mn-3d 5.00 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(1)-manifold(1), j0_val(1) Type: CHARACTER-LITERAL, CHARACTER, REAL Description: Remark: specs of J0 parameters are optional Syntax: J0 label-manifold j0_val Where: J0 = string constant "J0"; indicates the specs for the J0 parameter will be given label = label of the atom (as defined in "ATOMIC_SPECIES") manifold = specs of the manifold (e.g., 3d, 2p...) j0_val = value of the J0 parameter (in eV) Example: HUBBARD (ortho-atomic) U Mn-3d 5.0 J0 Mn-3d 1.0 U Ni-3d 6.0 J0 Ni-3d 1.2 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: paramType(1), label(1)-manifold(1), paramValue(1) Type: CHARACTER, CHARACTER, REAL Description: Syntax of the line: paramType label-manifold paramValue Where: paramType = character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals) label = label of the atom (as defined in "ATOMIC_SPECIES") manifold = specs of the manifold (e.g., 3d, 2p...) paramValue = value of the parameter (in eV) Example: HUBBARD (ortho-atomic) U Mn-3d 5.0 J Mn-3d 1.0 B Mn-3d 1.1 U Ni-3d 6.0 J Ni-3d 1.2 B Ni-3d 1.3 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(I)-manifold(I), u_val(I) Type: CHARACTER, REAL Description: Syntax of the line: U label-manifold u_val Where: U = string constant "U"; indicates the specs for the U parameter will be given label = label of the atom (as defined in "ATOMIC_SPECIES") manifold = specs of the manifold (e.g., 3d, 2p...) u_val = value of the U parameter (in eV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(I)-manifold(I), j0_val(I) Type: CHARACTER, REAL Description: Remark: specs of J0 parameters are optional Syntax of the line: J0 label(I)-manifold(I) j0_val(I) Where: J0 = string constant "J0"; indicates the specs for the J0 parameter will be given label = label of the atom (as defined in "ATOMIC_SPECIES") manifold = specs of the manifold (e.g., 3d, 2p...) j0_val = value of the J0 parameter (in eV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(I)-manifold(I), label(J)-manifold(J), I, J, v_val(I,J) Type: CHARACTER, CHARACTER, INTEGER, INTEGER, REAL Description: Syntax of the line: V label(I)-manifold(J) label(J)-manifold(J) I J v_val(I,J) Where: V = string constant "V"; indicates the specs for the V parameter will be given label(I) = label of the atom I (as defined in "ATOMIC_SPECIES") manifold(I) = specs of the manifold for atom I (e.g., 3d, 2p...) label(J) = label of the atom J (as defined in "ATOMIC_SPECIES") manifold(J) = specs of the manifold for atom J (e.g., 3d, 2p...) I = index of the atom I J = index of the atom J v_val(I,J) = value of the V parameter for the atom pair I,J (in eV) Example: HUBBARD (ortho-atomic) U Co-3d 7.70 V Co-3d O-2p 1 19 0.75 V Co-3d O-2p 1 46 0.75 V Co-3d O-2p 1 43 0.75 V Co-3d O-2p 1 54 0.75 V Co-3d O-2p 1 11 0.75 V Co-3d O-2p 1 22 0.75 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(1)-shell(1), u_val(1), eigenstate(1,m) Type: CHARACTER-LITERAL, CHARACTER, REAL, INTEGER Description: Syntax of the eigenstate parameter: CASE ( "nspin" == 1 ): Provide one up to 2l+1 (e.g., 5 for a d-shell) eigenstate indices varying between 1 and 2l+1. These values correspond to the m-th eigenstate(s) of the shell occupancy matrix, to be targeted by Hubbard U corrections (see PW/examples/example15). Example: HUBBARD (ortho-atomic) U Mn-3d 4.70 3 4 5 U Ni-3d 3.50 1 2 CASE ( "nspin" == 2 ): Provide one up to 2*(2l+1) (e.g., 10 for a d-shell) eigenstate indices varying between 1 and 2*(2l+1). These values correspond to the m-th eigenstate(s) of the shell collinear occupancy matrix, to be targeted by Hubbard U corrections. Indices from 1 to 2l+1 target spin-up eigenstates, while those from (2l+2) to 2*(2l+1) target the spin-down ones (see PW/examples/example16). Example: HUBBARD (ortho-atomic) U Mn-3d 4.70 3 4 5 8 9 10 U Ni-3d 3.50 1 2 6 7 CASE ( "noncolin" = .true. ): Provide one up to 2*(2l+1) (e.g., 10 for a d-shell) eigenstate indices varying between 1 and 2*(2l+1). These values correspond to the m-th eigenstate(s) of the noncollinear occupancy matrix of the shell, to be targeted by Hubbard U corrections. Example: HUBBARD (ortho-atomic) U Mn-3d 4.70 3 4 5 8 9 10 U Ni-3d 3.50 1 2 6 7 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: label(1)-shell(1), alpha_val(1), eigenstate(1,m) Type: CHARACTER-LITERAL, CHARACTER, REAL, INTEGER Description: Remark: specs of (orbital-resolved) ALPHA parameters are optional ALPHA is the perturbation used to compute U with the orbital-resolved linear-response method of Macke et al., arXiv:2312.13580 (2023), based on Cococcioni and de Gironcoli, PRB 71, 035105 (2005). Syntax of the line: ALPHA label-shell alpha_val eigenstate(1) [... eigenstate(m)] Where: ALPHA = string constant "ALPHA"; indicates that specs for an ALPHA parameter will be given label = label of the atom (as defined in "ATOMIC_SPECIES") shell = specs of the nl-subshell (e.g., 3d, 2p...) alpha_val = value of the ALPHA parameter (in eV) eigenstate(m) = index/indices of the m-th eigenstate(s) belonging to the shell that will be targeted by ALPHA (same syntax as for orbital-resolved Hubbard U) Example: HUBBARD (ortho-atomic) U Mn-3d 4.70 3 4 5 U Ni-3d 3.50 1 2 ALPHA Ni-3d 0.05 1 2 +-------------------------------------------------------------------- ===END OF CARD========================================================== This file has been created by helpdoc utility on Wed Sep 03 14:22:44 CEST 2025