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[求助]
VASP計算出?淼?number of electrons and magnetization 錯誤
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???}, ????M?????????????????, ???????C?????g???K?а?VASP4.6.34????c?f?е?C???????s???F???e?`, ????????????128???????graphene, VASP OUTCAR?????_??number of electrons ?? magnetization?????512.000000?c128.0000000, ?K?????@?????????M????????, ????????C???υs????? total energy-change (2. order) : 0.4029748E+04 (-0.1908991E+05) number of electron 532.5587488 magnetization 133.1396872 augmentation part 532.5587488 magnetization 133.1396872 ???M???\??, ?????\??Y????-1/2 Hartree??eigenvalues???????????????????????F?e?`, ?????????_(?f?C??????g??VASP)?c?e?`(??C??????g??VASP)?????data?? ???_?????? eigenvalue-minimisations : 9156 total energy-change (2. order) : 0.4089849E+04 (-0.1682250E+05) number of electron 512.0000000 magnetization 128.0000000 augmentation part 512.0000000 magnetization 128.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 195.76974377 Ewald energy TEWEN = 82948.21749508 -1/2 Hartree DENC = -96558.44029627 -V(xc)+E(xc) XCENC = 1780.70277592 PAW double counting = 4845.68330593 -4999.22230657 entropy T*S EENTRO = 0.00233253 eigenvalues EBANDS = -2995.17992405 atomic energy EATOM = 18872.31590677 --------------------------------------------------- free energy TOTEN = 4089.84903311 eV energy without entropy = 4089.84670059 energy(sigma->0) = 4089.84825560 ?e?`?????? eigenvalue-minimisations : 9300 total energy-change (2. order) : 0.4029748E+04 (-0.1908991E+05) number of electron 532.5587488 magnetization 133.1396872 augmentation part 532.5587488 magnetization 133.1396872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 195.76974377 Ewald energy TEWEN = 82948.21749508 -1/2 Hartree DENC = -94157.45645181 -V(xc)+E(xc) XCENC = 1759.56794579 PAW double counting = 4845.68330593 -4999.22230657 entropy T*S EENTRO = 0.00455228 eigenvalues EBANDS = -5435.13190504 atomic energy EATOM = 18872.31590677 --------------------------------------------------- free energy TOTEN = 4029.74828621 eV ??????Л]???????????^?@?????}??? VASP???????f??Intel ???g????W??]?а??b??????, ????????^??????????fOK.....??????C???????Intel ???°汾????g???????W??(Xe_2013.1.117), ????K?а汾????openmpi 1.6.3?汾???g??(?f?????C?t??Intel ???g??11.1????????W??9.0??, ????openmpi 1.4.2). ?????@???C????CPU????Intel?? Xeon 6-core E5-2620 2GHz, ?????????????CPU????w??g????}?? |
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