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§³???????????VASP???¨²???????????????QE?????????????§¸?????¦Ë??????????? §³????VASP????????????????????: ???????????Ú…?????????????? ??????????????????????vc-relax????????????????????????????????????????????????input?????ú‘??¦Ë????е????? &control calculation = 'vc-relax' restart_mode = 'from_scratch' prefix = 'MoO3' outdir = '\Documents\peter\QE\test\MoO3' pseudo_dir = '/aracbox/app/espresso-5.1/pseudo/' / &system ibrav= 8 a = 7.5371999741 b = 7.7888998985 c = 18.2537994385 nat = 32 ntyp = 2 ecutwfc = 30 / &electrons mixing_mode = "plain", electron_maxstep = 100, conv_thr = 1D-6, / &IONS ion_dynamics="bfgs", / &CELL cell_factor = 4.0D0 cell_dofree = xy / ATOMIC_SPECIES Mo 95.94 Mo.pbe-sp-hgh.UPF O 16 O.pbe-hgh.UPF ATOMIC_POSITIONS {angstrom} Mo 2.82645000 2.18216938 1.63497461 Mo 0.94215000 1.71265449 4.61822965 Mo 6.59505000 2.18216938 1.63497461 Mo 4.71075000 1.71265449 4.61822965 Mo 2.82645000 6.07661938 1.63497461 Mo 0.94215000 5.60711228 4.61822965 Mo 6.59505000 6.07661159 1.63497461 Mo 4.71075000 5.60711228 4.61822965 O 0.94215000 1.95893951 2.17501329 O 2.82645000 1.93554165 4.07939573 O 2.82645000 0.07471892 1.85987968 O 0.94215000 3.81871074 4.39540552 O 2.82645000 2.06826451 18.20071795 O 0.94215000 1.82679303 6.30535537 O 4.71075000 1.95893951 2.17501329 O 6.59505000 1.93554165 4.07939573 O 6.59505000 0.07471892 1.85987968 O 4.71075000 3.81871074 4.39540552 O 6.59505000 2.06826451 18.20071795 O 4.71075000 1.82679303 6.30535537 O 0.94215000 5.85338951 2.17501329 O 2.82645000 5.82999165 4.07941399 O 2.82645000 3.96916892 1.85987968 O 0.94215000 7.71316853 4.39540552 O 2.82645000 5.96271451 18.20071795 O 0.94215000 5.72124303 6.30535537 O 4.71075000 5.85338951 2.17501329 O 6.59505000 5.82999165 4.07941399 O 6.59505000 3.96916113 1.85987968 O 4.71075000 7.71316853 4.39540552 O 6.59505000 5.96271451 18.20071795 O 4.71075000 5.72124303 6.30537363 K_POINTS {automatic} 3 1 1 0 0 0 output?????????CELL_PARAMETER??????????????? CELL_PARAMETERS (alat= 14.24324376) 0.693664469 0.000000000 0.000000000 0.000000000 0.768702659 0.000000000 0.000000000 0.000000000 2.421827668 ???????????????§Õ? a = 0.693664469*14.24324376*0.529177 = 5.22828 angstrom (??????7.5371999741 ??§»???) ???????b,c ????º«??¦Ë????????!!§³???????????????]???????????????¦Ë?? |
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