 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2328 | 回復(fù): 12 | ||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | ||
chinagoodnes新蟲 (小有名氣)
|
[求助]
【求助】關(guān)于PWSCF結(jié)構(gòu)優(yōu)化效率低的問題 已有3人參與
|
|
|
各位大俠，最近剛接觸PWSCF，感覺用它優(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 |
回復(fù)此樓» 猜你喜歡
268求調(diào)劑
已經(jīng)有7人回復(fù)
-
一志愿重慶大學(xué)085700資源與環(huán)境總分308求調(diào)劑
已經(jīng)有4人回復(fù)
-
302求調(diào)劑
已經(jīng)有11人回復(fù)
-
306求調(diào)劑
已經(jīng)有4人回復(fù)
-
材料學(xué)學(xué)碩080502 337求調(diào)劑-一志愿華中科技大學(xué)
已經(jīng)有4人回復(fù)
-
求調(diào)劑
已經(jīng)有6人回復(fù)
-
313求調(diào)劑
已經(jīng)有3人回復(fù)
-
南昌大學(xué)材料專碩311分求調(diào)劑
已經(jīng)有6人回復(fù)
-
316求調(diào)劑
已經(jīng)有6人回復(fù)
-
346求調(diào)劑[0856]
已經(jīng)有7人回復(fù)
chinagoodnes
新蟲 (小有名氣)
- 應(yīng)助: 9 (幼兒園)
- 金幣: 793.2
- 散金: 100
- 帖子: 111
- 在線: 95.8小時(shí)
- 蟲號(hào): 1523153
- 注冊(cè): 2011-12-04
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
8樓2014-07-30 12:41:39
chinagoodnes
新蟲 (小有名氣)
- 應(yīng)助: 9 (幼兒園)
- 金幣: 793.2
- 散金: 100
- 帖子: 111
- 在線: 95.8小時(shí)
- 蟲號(hào): 1523153
- 注冊(cè): 2011-12-04
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
|
接下來是每個(gè)離子步之間的能量差，可以看出，確實(shí)每個(gè)離子步后能量降低了，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樓2014-07-26 15:26:24
huxiao.gl
木蟲 (小有名氣)
- 應(yīng)助: 37 (小學(xué)生)
- 金幣: 2939.4
- 紅花: 4
- 帖子: 191
- 在線: 373.4小時(shí)
- 蟲號(hào): 1849937
- 注冊(cè): 2012-06-06
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
4樓2014-07-27 05:10:48
5樓2014-07-28 14:33:48
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 一志愿重慶大學(xué)085700資源與環(huán)境總分308求調(diào)劑 +4 | 墨墨漠 2026-03-20 | 4/200 |
|
|---|---|---|---|---|
|
[考研] 材料學(xué)學(xué)碩080502 337求調(diào)劑-一志愿華中科技大學(xué) +3 | 順順順mr 2026-03-18 | 4/200 |
|
|
|
[考研] 南昌大學(xué)材料專碩311分求調(diào)劑 +6 | 77chaselx 2026-03-20 | 6/300 |
|
|
|
[考研] 307求調(diào)劑 +3 | wyyyqx 2026-03-17 | 3/150 |
|
|
|
[考研] 279分求調(diào)劑 一志愿211 +11 | chaojifeixia 2026-03-19 | 12/600 |
|
|
|
[考研] 324分 085600材料化工求調(diào)劑 +4 | llllkkkhh 2026-03-18 | 4/200 |
|
|
|
[考研]
 271材料工程求調(diào)劑
+8
|
.6lL 2026-03-18 | 8/400 |
|
|
|
[考研] 317求調(diào)劑 +8 | 申子申申 2026-03-19 | 13/650 |
|
|
|
[考研] 296求調(diào)劑 +6 | www_q 2026-03-18 | 10/500 |
|
|
|
[考研] 287求調(diào)劑 +7 | 晨昏線與星海 2026-03-19 | 8/400 |
|
|
|
[考研] 290求調(diào)劑 +7 | ^O^乜 2026-03-19 | 7/350 |
|
|
|
[考研] 求調(diào)劑一志愿南京航空航天大學(xué)289分 +3 | @taotao 2026-03-19 | 3/150 |
|
|
|
[考研] 086500 325 求調(diào)劑 +3 | 領(lǐng)帶小熊 2026-03-19 | 3/150 |
|
|
|
[考研] 廣西大學(xué)家禽遺傳育種課題組2026年碩士招生（接收計(jì)算機(jī)專業(yè)調(diào)劑） +3 | 123阿標(biāo) 2026-03-17 | 3/150 |
|
|
|
[考研] 288求調(diào)劑，一志愿華南理工大學(xué)071005 +5 | ioodiiij 2026-03-17 | 5/250 |
|
|
|
[考研] 293求調(diào)劑 +11 | zjl的號(hào) 2026-03-16 | 16/800 |
|
|
|
[考研]
11408 一志愿西電，277分求調(diào)劑
+3
|
zhouzhen654 2026-03-16 | 3/150 |
|
|
|
[考研] 東南大學(xué)364求調(diào)劑 +5 | JasonYuiui 2026-03-15 | 5/250 |
|
|
|
[考研] 一志愿211 0703方向310分求調(diào)劑 +3 | 努力奮斗112 2026-03-15 | 3/150 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 290分有科研經(jīng)歷，論文在投 +7 | 膩膩gk 2026-03-14 | 7/350 |
|