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chinagoodnes新蟲 (小有名氣)
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[求助]
【求助】關(guān)于PWSCF結(jié)構(gòu)優(yōu)化效率低的問(wèn)題 已有3人參與
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各位大俠，最近剛接觸PWSCF，感覺(jué)用它優(yōu)化晶格結(jié)構(gòu)的效率太低了，同樣的收斂標(biāo)準(zhǔn)，VASP很快就能達(dá)到，而PWSCF則進(jìn)度非常慢，求教如何提高PWSCF結(jié)構(gòu)優(yōu)化效率。以下是我的輸入文件： &CONTROL calculation = "vc-relax" , restart_mode = 'from_scratch' , outdir='./outdir' , pseudo_dir = '/home/fpzheng/software/espresso/pseudo' wfcdir='./wfcdir' tstress = .true. , tprnfor = .true. , nstep = 1000 , etot_conv_thr = 3.0E-9 , forc_conv_thr = 1.0D-5 , / &SYSTEM ibrav = 0 , A = 1.0 , nat = 8 , ntyp = 2 , ecutwfc = 150 , occupations = 'smearing' , smearing = 'gaussian' , degauss = 0.008 , nspin = 1 , lda_plus_u = .false. , / &ELECTRONS electron_maxstep = 200 , conv_thr = 1.0d-8 , diagonalization = 'david' , / &IONS ion_dynamics='damp' / &CELL cell_dynamics = 'damp-w' , press = 0.00 , / CELL_PARAMETERS 5.964485017 0.000000000 0.000035109 0.000000000 3.949311876 0.000000000 -1.408863037 0.000000000 10.280780564 ATOMIC_SPECIES Te 127.603 Te.pbe-hgh.UPF Zr 91.224 Zr.pbe-sp-hgh.UPF ATOMIC_POSITIONS crystal Te 0.763708679 0.250000000 0.553759505 Te 0.236291321 0.750000000 0.446240495 Te 0.429497045 0.250000000 0.173131609 Te 0.570502925 0.750000000 0.826868391 Te 0.911357962 0.250000000 0.168101761 Te 0.088642038 0.750000000 0.831898239 Zr 0.288988739 0.250000000 0.666358450 Zr 0.711011261 0.750000000 0.333641550 K_POINTS automatic 10 16 6 1 1 1 |
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