Generated using modified version of ld1 code for metaGGA Author: Xiaofei Wang/Carlo Sbraccia Generation date: 2005 Info: automatically converted from PWSCF format 1 The Pseudo was generated with a Scalar-Relativistic Calculation nl pn l occ Rcut Rcut US E pseu 4S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 4P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 4D 0 2 0.20 0.00000000000 0.00000000000 0.00000000000 0 Version Number Ge Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA PW TPSS TPSS META Exchange-Correlation functional 4.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 629 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 2.00 4D 2 0.20 2.10560843721E-04 2.14814454922E-04 2.19153994768E-04 2.23581199135E-04 2.28097838962E-04 2.32705720966E-04 2.37406688362E-04 2.42202621598E-04 2.47095439112E-04 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0.00000000000E+00 1.25875744794E-08 4.86535779744E-09 -2.34706461179E-09 4.52169319762E-09 2 Number of nonzero Dij 1 1 9.40090471472E+01 2 2 1.52419016852E+02 4S 0 2.00 Wavefunction 4.09242160000E-05 4.17509400000E-05 4.25943650000E-05 4.34548280000E-05 4.43326740000E-05 4.52282540000E-05 4.61419250000E-05 4.70740540000E-05 4.80250130000E-05 4.89951830000E-05 4.99849510000E-05 5.09947140000E-05 5.20248760000E-05 5.30758490000E-05 5.41480520000E-05 5.52419150000E-05 5.63578760000E-05 5.74963810000E-05 5.86578850000E-05 5.98428530000E-05 6.10517600000E-05 6.22850870000E-05 6.35433300000E-05 6.48269900000E-05 6.61365830000E-05 6.74726310000E-05 6.88356690000E-05 7.02262420000E-05 7.16449060000E-05 7.30922300000E-05 7.45687910000E-05 7.60751810000E-05 7.76120030000E-05 7.91798700000E-05 8.07794100000E-05 8.24112630000E-05 8.40760810000E-05 8.57745320000E-05 8.75072930000E-05 8.92750580000E-05 9.10785350000E-05 9.29184440000E-05 9.47955220000E-05 9.67105200000E-05 9.86642030000E-05 1.00657350000E-04 1.02690770000E-04 1.04765260000E-04 1.06881660000E-04 1.09040810000E-04 1.11243590000E-04 1.13490860000E-04 1.15783530000E-04 1.18122510000E-04 1.20508750000E-04 1.22943190000E-04 1.25426810000E-04 1.27960600000E-04 1.30545580000E-04 1.33182770000E-04 1.35873250000E-04 1.38618070000E-04 1.41418350000E-04 1.44275190000E-04 1.47189750000E-04 1.50163180000E-04 1.53196680000E-04 1.56291460000E-04 1.59448770000E-04 1.62669850000E-04 1.65956000000E-04 1.69308540000E-04 1.72728810000E-04 1.76218170000E-04 1.79778020000E-04 1.83409780000E-04 1.87114910000E-04 1.90894890000E-04 1.94751230000E-04 1.98685480000E-04 2.02699200000E-04 2.06794010000E-04 2.10971530000E-04 2.15233450000E-04 2.19581470000E-04 2.24017320000E-04 2.28542780000E-04 2.33159670000E-04 2.37869820000E-04 2.42675130000E-04 2.47577510000E-04 2.52578920000E-04 2.57681370000E-04 2.62886900000E-04 2.68197590000E-04 2.73615570000E-04 2.79142990000E-04 2.84782080000E-04 2.90535090000E-04 2.96404320000E-04 3.02392110000E-04 3.08500870000E-04 3.14733040000E-04 3.21091110000E-04 3.27577620000E-04 3.34195170000E-04 3.40946400000E-04 3.47834020000E-04 3.54860790000E-04 3.62029500000E-04 3.69343040000E-04 3.76804330000E-04 3.84416350000E-04 3.92182140000E-04 4.00104820000E-04 4.08187550000E-04 4.16433570000E-04 4.24846170000E-04 4.33428720000E-04 4.42184660000E-04 4.51117490000E-04 4.60230780000E-04 4.69528170000E-04 4.79013400000E-04 4.88690240000E-04 4.98562580000E-04 5.08634360000E-04 5.18909620000E-04 5.29392460000E-04 5.40087070000E-04 5.50997750000E-04 5.62128840000E-04 5.73484810000E-04 5.85070200000E-04 5.96889640000E-04 6.08947870000E-04 6.21249710000E-04 6.33800070000E-04 6.46603990000E-04 6.59666580000E-04 6.72993080000E-04 6.86588810000E-04 7.00459210000E-04 7.14609840000E-04 7.29046360000E-04 7.43774540000E-04 7.58800280000E-04 7.74129590000E-04 7.89768610000E-04 8.05723590000E-04 8.22000910000E-04 8.38607100000E-04 8.55548800000E-04 8.72832790000E-04 8.90465990000E-04 9.08455440000E-04 9.26808370000E-04 9.45532100000E-04 9.64634130000E-04 9.84122120000E-04 1.00400390000E-03 1.02428730000E-03 1.04498060000E-03 1.06609200000E-03 1.08762990000E-03 1.10960300000E-03 1.13202020000E-03 1.15489020000E-03 1.17822240000E-03 1.20202610000E-03 1.22631070000E-03 1.25108610000E-03 1.27636200000E-03 1.30214880000E-03 1.32845660000E-03 1.35529600000E-03 1.38267780000E-03 1.41061300000E-03 1.43911260000E-03 1.46818820000E-03 1.49785140000E-03 1.52811410000E-03 1.55898830000E-03 1.59048650000E-03 1.62262140000E-03 1.65540560000E-03 1.68885250000E-03 1.72297540000E-03 1.75778800000E-03 1.79330430000E-03 1.82953840000E-03 1.86650490000E-03 1.90421860000E-03 1.94269470000E-03 1.98194860000E-03 2.02199600000E-03 2.06285300000E-03 2.10453600000E-03 2.14706170000E-03 2.19044720000E-03 2.23470980000E-03 2.27986750000E-03 2.32593810000E-03 2.37294040000E-03 2.42089310000E-03 2.46981550000E-03 2.51972730000E-03 2.57064840000E-03 2.62259950000E-03 2.67560130000E-03 2.72967510000E-03 2.78484270000E-03 2.84112640000E-03 2.89854860000E-03 2.95713250000E-03 3.01690180000E-03 3.07788040000E-03 3.14009290000E-03 3.20356430000E-03 3.26832030000E-03 3.33438680000E-03 3.40179060000E-03 3.47055880000E-03 3.54071920000E-03 3.61230000000E-03 3.68533020000E-03 3.75983920000E-03 3.83585710000E-03 3.91341460000E-03 3.99254310000E-03 4.07327460000E-03 4.15564170000E-03 4.23967770000E-03 4.32541680000E-03 4.41289360000E-03 4.50214360000E-03 4.59320290000E-03 4.68610860000E-03 4.78089830000E-03 4.87761060000E-03 4.97628470000E-03 5.07696090000E-03 5.17968000000E-03 5.28448390000E-03 5.39141540000E-03 5.50051800000E-03 5.61183640000E-03 5.72541590000E-03 5.84130300000E-03 5.95954530000E-03 6.08019100000E-03 6.20328970000E-03 6.32889190000E-03 6.45704920000E-03 6.58781430000E-03 6.72124110000E-03 6.85738460000E-03 6.99630100000E-03 7.13804770000E-03 7.28268340000E-03 7.43026800000E-03 7.58086280000E-03 7.73453020000E-03 7.89133440000E-03 8.05134070000E-03 8.21461590000E-03 8.38122830000E-03 8.55124770000E-03 8.72474550000E-03 8.90179460000E-03 9.08246980000E-03 9.26684730000E-03 9.45500510000E-03 9.64702310000E-03 9.84298290000E-03 1.00429680000E-02 1.02470640000E-02 1.04553580000E-02 1.06679400000E-02 1.08849010000E-02 1.11063350000E-02 1.13323370000E-02 1.15630070000E-02 1.17984450000E-02 1.20387540000E-02 1.22840380000E-02 1.25344070000E-02 1.27899710000E-02 1.30508430000E-02 1.33171400000E-02 1.35889810000E-02 1.38664880000E-02 1.41497870000E-02 1.44390050000E-02 1.47342750000E-02 1.50357320000E-02 1.53435150000E-02 1.56577660000E-02 1.59786320000E-02 1.63062620000E-02 1.66408110000E-02 1.69824370000E-02 1.73313030000E-02 1.76875760000E-02 1.80514290000E-02 1.84230380000E-02 1.88025850000E-02 1.91902580000E-02 1.95862480000E-02 1.99907550000E-02 2.04039830000E-02 2.08261410000E-02 2.12574480000E-02 2.16981250000E-02 2.21484040000E-02 2.26085220000E-02 2.30787250000E-02 2.35592650000E-02 2.40504030000E-02 2.45524090000E-02 2.50655630000E-02 2.55901510000E-02 2.61264730000E-02 2.66748350000E-02 2.72355570000E-02 2.78089680000E-02 2.83954120000E-02 2.89952400000E-02 2.96088210000E-02 3.02365350000E-02 3.08787770000E-02 3.15359550000E-02 3.22084960000E-02 3.28968400000E-02 3.36014470000E-02 3.43227940000E-02 3.50613770000E-02 3.58177120000E-02 3.65923360000E-02 3.73858090000E-02 3.81987140000E-02 3.90316590000E-02 3.98852790000E-02 4.07602330000E-02 4.16572140000E-02 4.25769410000E-02 4.35201690000E-02 4.44876850000E-02 4.54803130000E-02 4.64989140000E-02 4.75443920000E-02 4.86176900000E-02 4.97198000000E-02 5.08517590000E-02 5.20146560000E-02 5.32096320000E-02 5.44378870000E-02 5.57006800000E-02 5.69993350000E-02 5.83352400000E-02 5.97098590000E-02 6.11247300000E-02 6.25814720000E-02 6.40817900000E-02 6.56274780000E-02 6.72204290000E-02 6.88626360000E-02 7.05562040000E-02 7.23033490000E-02 7.41064130000E-02 7.59678670000E-02 7.78903190000E-02 7.98765260000E-02 8.19293990000E-02 8.40520160000E-02 8.62476270000E-02 8.85196720000E-02 9.08717880000E-02 9.33078200000E-02 9.58318360000E-02 9.84481400000E-02 1.01161280000E-01 1.03976090000E-01 1.06897640000E-01 1.09931340000E-01 1.13082880000E-01 1.16358300000E-01 1.19763960000E-01 1.23306620000E-01 1.26993380000E-01 1.30831760000E-01 1.34829700000E-01 1.38995570000E-01 1.43338170000E-01 1.47866810000E-01 1.52591230000E-01 1.57521700000E-01 1.62668980000E-01 1.68044330000E-01 1.73659520000E-01 1.79526830000E-01 1.85659040000E-01 1.92069410000E-01 1.98771630000E-01 2.05779820000E-01 2.13108450000E-01 2.20772300000E-01 2.28786340000E-01 2.37165650000E-01 2.45925290000E-01 2.55080140000E-01 2.64644720000E-01 2.74632970000E-01 2.85057980000E-01 2.95931740000E-01 3.07264760000E-01 3.19065730000E-01 3.31341070000E-01 3.44094470000E-01 3.57326390000E-01 3.71033490000E-01 3.85208040000E-01 3.99837350000E-01 4.14903100000E-01 4.30380760000E-01 4.46238960000E-01 4.62439010000E-01 4.78934400000E-01 4.95670510000E-01 5.12584380000E-01 5.29604800000E-01 5.46652540000E-01 5.63640890000E-01 5.80476520000E-01 5.97060680000E-01 6.13290670000E-01 6.29061730000E-01 6.44269140000E-01 6.58810530000E-01 6.72588350000E-01 6.85512280000E-01 6.97501520000E-01 7.08486630000E-01 7.18410910000E-01 7.27231070000E-01 7.34916940000E-01 7.41450390000E-01 7.46823200000E-01 7.51034430000E-01 7.54087400000E-01 7.55987480000E-01 7.56741630000E-01 7.56360220000E-01 7.54858040000E-01 7.52254480000E-01 7.48573470000E-01 7.43843140000E-01 7.38095350000E-01 7.31365110000E-01 7.23689910000E-01 7.15109050000E-01 7.05663150000E-01 6.95393610000E-01 6.84342380000E-01 6.72551730000E-01 6.60064170000E-01 6.46922460000E-01 6.33169640000E-01 6.18849050000E-01 6.04004470000E-01 5.88680100000E-01 5.72920670000E-01 5.56771430000E-01 5.40278170000E-01 5.23487240000E-01 5.06445520000E-01 4.89200390000E-01 4.71799720000E-01 4.54291760000E-01 4.36725020000E-01 4.19148160000E-01 4.01609730000E-01 3.84157900000E-01 3.66840150000E-01 3.49702860000E-01 3.32790880000E-01 3.16147100000E-01 2.99812030000E-01 2.83823380000E-01 2.68215710000E-01 2.53020200000E-01 2.38264420000E-01 2.23972200000E-01 2.10163640000E-01 1.96855120000E-01 1.84059380000E-01 1.71785690000E-01 1.60040010000E-01 1.48825220000E-01 1.38141340000E-01 1.27985750000E-01 1.18353470000E-01 1.09237370000E-01 1.00628400000E-01 9.25158650000E-02 8.48875850000E-02 7.77301290000E-02 7.10289990000E-02 6.47688130000E-02 5.89334610000E-02 5.35062650000E-02 4.84701170000E-02 4.38076020000E-02 3.95011200000E-02 3.55329880000E-02 3.18855360000E-02 2.85411990000E-02 2.54825900000E-02 2.26925760000E-02 2.01543420000E-02 1.78514520000E-02 1.57678980000E-02 1.38881540000E-02 1.21972150000E-02 1.06806360000E-02 9.32456520000E-03 8.11576980000E-03 7.04165920000E-03 6.09030130000E-03 5.25043450000E-03 4.51147320000E-03 3.86350950000E-03 3.29730820000E-03 2.80429880000E-03 2.37656180000E-03 2.00681140000E-03 1.68837430000E-03 1.41516570000E-03 1.18166270000E-03 9.82874400000E-04 8.14312280000E-04 6.71957730000E-04 5.52229850000E-04 4.51952750000E-04 3.68323180000E-04 2.98878610000E-04 2.41466320000E-04 1.94213600000E-04 1.55499390000E-04 1.23927450000E-04 9.83012650000E-05 7.76006890000E-05 6.09604520000E-05 4.76504810000E-05 3.70580350000E-05 2.86716130000E-05 2.20665440000E-05 1.68921970000E-05 1.28606880000E-05 9.73700190000E-06 7.33038620000E-06 5.48692160000E-06 4.08319350000E-06 3.02063150000E-06 2.22174270000E-06 1.62443120000E-06 1.18016310000E-06 8.51815050000E-07 6.10755150000E-07 4.34960200000E-07 3.07633220000E-07 2.16051790000E-07 1.50647430000E-07 1.04275410000E-07 7.16397550000E-08 4.88441710000E-08 3.30438700000E-08 2.21778920000E-08 1.47649180000E-08 9.74881920000E-09 6.38278940000E-09 4.14316540000E-09 2.66588530000E-09 1.70004520000E-09 1.07426150000E-09 6.72522590000E-10 4.17034280000E-10 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 4P 1 2.00 Wavefunction 1.20013000000E-08 1.24910830000E-08 1.30008540000E-08 1.35314280000E-08 1.40836570000E-08 1.46584210000E-08 1.52566430000E-08 1.58792780000E-08 1.65273240000E-08 1.72018170000E-08 1.79038360000E-08 1.86345060000E-08 1.93949940000E-08 2.01865190000E-08 2.10103470000E-08 2.18677950000E-08 2.27602370000E-08 2.36891000000E-08 2.46558700000E-08 2.56620950000E-08 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