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hy1987007木虫 (著名写手)
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[求助]
截断能测试
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测试截断能，发些到90Ry都没有收敛 32 total energy = -525.63704651 Ry 34 total energy = -526.31383806 Ry 36 total energy = -526.88757969 Ry 38 total energy = -527.38765500 Ry 40 total energy = -527.83299363 Ry 42 total energy = -528.22002913 Ry 44 total energy = -528.57466912 Ry 46 total energy = -528.88604075 Ry 48 total energy = -529.16455667 Ry 60 total energy = -530.29438591 Ry 70 total energy = -530.74965918 Ry 80 total energy = -530.99867823 Ry 90 total energy = -531.11640615 Ry 可别人VASP里面的到38Ry就收敛了 我用的是norm-conserving pseudopotentials，换了其他的赝势也要超过100Ry才收敛 这么大的差别正常吗，还是有的参数弄错了？请多多指教！ &control calculation='scf' restart_mode='from_scratch' pseudo_dir = './', outdir = './' wfcdir = './' prefix='a', nstep = 200, verbosity = 'high' wf_collect = .true. / &system ibrav = 0, nat= 50, ntyp= 6, ecutwfc = 38 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 diagonalization = 'david' / CELL_PARAMETERS {angstrom} 18.58 0 0 0 6.267 0 0 0 6.466 ATOMIC_SPECIES Pb 207.2 Pb.rel-pbe-n-nc.UPF I 126.9 I.rel-pbe-n-nc.UPF S 32.065 S.rel-pbe-n-nc.UPF C 12.017 C.rel-pbe-nc.UPF N 14.006 N.rel-pbe-nc.UPF H 1.007 H.rel-pbe-n-nc.UPF ATOMIC_POSITIONS {crystal} Pb 0.500000000 0.394727599 0.217545602 Pb -0.000000000 0.605272431 0.717545631 I 0.500000000 0.884561011 0.296939592 I 0.000000000 0.115438989 0.796939592 I 0.500000000 0.344483771 0.733856670 I -0.000000000 0.655516259 0.233856640 S 0.343479961 0.321804295 0.220015148 S 0.156520039 0.678195675 0.720015133 S 0.843479931 0.678195675 0.720015133 S 0.656520069 0.321804295 0.220015148 C 0.311365212 0.561857292 0.267952701 C 0.188634788 0.438142708 0.767952701 C 0.811365242 0.438142708 0.767952701 C 0.688634758 0.561857292 0.267952701 C 0.358918877 0.845233902 0.813741632 C 0.141081123 0.154766083 0.313741632 C 0.858918877 0.154766083 0.313741632 C 0.641081123 0.845233902 0.813741632 N 0.287089254 0.737337360 0.302407531 N 0.212910746 0.262662640 0.802407561 N 0.787089284 0.262662640 0.802407561 N 0.712910716 0.737337360 0.302407531 N 0.335805706 0.010666556 0.649089402 N 0.164194294 0.989333448 0.149089402 N 0.835805706 0.989333448 0.149089402 N 0.664194294 0.010666556 0.649089402 H 0.292551441 0.107328769 0.703937407 H 0.207448559 0.892671261 0.203937407 H 0.792551411 0.892671261 0.203937407 H 0.707448589 0.107328769 0.703937407 H 0.318986940 0.929479720 0.512734746 H 0.181013060 0.070520276 0.012734746 H 0.818986940 0.070520276 0.012734746 H 0.681013060 0.929479720 0.512734746 H 0.379460721 0.111293329 0.612489917 H 0.120539279 0.888706679 0.112489917 H 0.879460691 0.888706679 0.112489917 H 0.620539309 0.111293329 0.612489917 H 0.379992995 0.930697521 0.949130018 H 0.120007005 0.069302501 0.449130018 H 0.879992965 0.069302501 0.449130018 H 0.620007035 0.930697521 0.949130018 H 0.401037203 0.743481616 0.746125985 H 0.098962797 0.256518369 0.246125985 H 0.901037233 0.256518369 0.246125985 H 0.598962767 0.743481616 0.746125985 H 0.311406405 0.750091955 0.855379639 H 0.188593595 0.249908060 0.355379639 H 0.811406405 0.249908060 0.355379639 H 0.688593595 0.750091955 0.855379639 K_POINTS {automatic} 1 4 4 0 0 0 |
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