| 查看: 2777 | 回复: 12 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
chinagoodnes新虫 (小有名气)
|
[求助]
【求助】关于PWSCF结构优化效率低的问题 已有3人参与
|
|
|
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 |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有4人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有6人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有6人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有6人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有4人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有6人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有8人回复
-
两块石头
已经有9人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有6人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有9人回复
6楼2014-07-28 16:21:36
chinagoodnes
新虫 (小有名气)
- 应助: 9 (幼儿园)
- 金币: 793.2
- 散金: 100
- 帖子: 111
- 在线: 95.8小时
- 虫号: 1523153
- 注册: 2011-12-04
- 专业: 凝聚态物性 II ：电子结构
|
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
木虫 (小有名气)
- 应助: 37 (小学生)
- 金币: 2939.4
- 红花: 4
- 帖子: 191
- 在线: 373.4小时
- 虫号: 1849937
- 注册: 2012-06-06
- 性别: GG
- 专业: 理论和计算化学
4楼2014-07-27 05:10:48
5楼2014-07-28 14:33:48
