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chinagoodnes新虫 (小有名气)
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[求助]
【求助】关于PWSCF结构优化效率低的问题已有3人参与
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各位大侠，最近刚接触PWSCF，感觉用它优化晶格结构的效率太低了，同样的收敛标准，VASP很快就能达到，而PWSCF则进度非常慢，求教如何提高PWSCF结构优化效率。以下是我的输入文件： &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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11楼2014-08-01 17:55:10
chinagoodnes
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接下来是每个离子步之间的能量差，可以看出，确实每个离子步后能量降低了，但是也太慢了吧？ -286.922998 -286.922999 -286.922999 -286.922999 -286.922999 -286.922999 -286.922999 -286.923000 -286.923000 -286.923000 -286.923001 -286.923001 -286.923002 -286.923002 -286.923003 -286.923004 -286.923004 -286.923005 -286.923006 -286.923007 -286.923007 -286.923008 -286.923009 -286.923010 -286.923011 -286.923012 -286.923013 -286.923014 -286.923015 -286.923016 -286.923017 -286.923018 -286.923020 -286.923021 -286.923022 -286.923023 -286.923024 -286.923025 -286.923027 -286.923028 -286.923029 -286.923030 -286.923032 -286.923033 -286.923034 -286.923035 -286.923037 -286.923038 -286.923039 -286.923040 -286.923042 -286.923043 -286.923044 -286.923045 -286.923047 -286.923048 -286.923049 -286.923050 -286.923051 -286.923052 -286.923054 -286.923055 -286.923056 -286.923057 -286.923058 -286.923059 -286.923060 -286.923061 -286.923062 -286.923063 -286.923064 -286.923065 -286.923065 -286.923066 -286.923067 -286.923068 -286.923069 -286.923070 -286.923070 -286.923071 -286.923072 -286.923073 -286.923073 -286.923074 -286.923075 -286.923076 -286.923076 -286.923077 -286.923077 -286.923078 -286.923079 -286.923079 -286.923080 -286.923080 -286.923081 -286.923081 -286.923081 -286.923082 -286.923082 -286.923082 -286.923083 -286.923083 -286.923083 -286.923084 -286.923084 -286.923084 -286.923084 -286.923084 -286.923085 -286.923085 -286.923085 -286.923085 -286.923085 -286.923085 -286.923085 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923086 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923087 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923088 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923089 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923090 -286.923091 -286.923091 -286.923091 -286.923091 -286.923091 -286.923091 -286.923091 -286.923091 -286.923091 -286.923091 -286.923092 -286.923092 -286.923092 -286.923092 -286.923092 -286.923092 -286.923092 -286.923092 -286.923092 -286.923092 -286.923093 -286.923093 -286.923093 -286.923093 -286.923093 -286.923093 -286.923093 -286.923093 -286.923093 -286.923093 -286.923094 -286.923094 -286.923094 -286.923094 -286.923094 -286.923094 -286.923094 -286.923094 -286.923094 -286.923095 -286.923095 -286.923095 -286.923095 -286.923095 -286.923095 -286.923095 -286.923095 -286.923096 -286.923096 -286.923096 -286.923096 -286.923096 -286.923096 -286.923096 -286.923096 -286.923096 -286.923097 -286.923097 -286.923097 -286.923097 -286.923097 -286.923097 -286.923097 -286.923097 -286.923098 -286.923098 -286.923098 -286.923098 -286.923098 -286.923098 -286.923098 -286.923099 -286.923099 -286.923099 -286.923099 -286.923099 -286.923099 -286.923099 -286.923099 -286.923100 -286.923100 -286.923100 -286.923100 -286.923100 -286.923100 -286.923100 -286.923101 -286.923101 -286.923101 -286.923101 -286.923101 -286.923101 -286.923101 -286.923102 -286.923102 -286.923102 -286.923102 -286.923102 -286.923102 -286.923102 -286.923103 |
2楼2014-07-26 15:26:24
huxiao.gl
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4楼2014-07-27 05:10:48
5楼2014-07-28 14:33:48