 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2238 | 回復(fù): 5 | ||
| 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 | ||
zuocuiping木蟲(chóng) (職業(yè)作家)
|
[求助]
vaspGW有些文件為0kb
|
|
|
wvaspwannier計(jì)算si我在GW計(jì)算時(shí) 正常結(jié)束 LDA part: xc-table for Ceperly-Alder, standard interpolation found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction calculate exact exchange contribution the WAVEDER file was read successfully energies w= 0.00 0.00 0.33 0.00 0.66 0.00 1.00 0.00 1.33 0.00 1.66 0.00 1.98 0.00 2.31 0.00 2.63 0.00 2.95 0.00 3.27 0.00 3.59 0.00 3.90 0.00 4.21 0.00 4.52 0.00 4.83 0.00 5.13 0.00 5.43 0.00 5.73 0.00 6.02 0.00 6.31 0.00 6.60 0.00 6.89 0.00 7.17 0.00 7.46 0.00 7.74 0.00 8.02 0.00 8.30 0.00 8.57 0.00 8.85 0.00 9.13 0.00 9.40 0.00 9.68 0.00 9.95 0.00 10.23 0.00 10.51 0.00 10.78 0.00 11.06 0.00 11.34 0.00 11.63 0.00 11.91 0.00 12.20 0.00 12.49 0.00 12.79 0.00 13.09 0.00 13.39 0.00 13.70 0.00 14.02 0.00 14.34 0.00 14.66 0.00 15.00 0.00 15.34 0.00 15.69 0.00 16.05 0.00 16.43 0.00 16.81 0.00 17.21 0.00 17.61 0.00 18.04 0.00 18.48 0.00 18.94 0.00 19.42 0.00 19.91 0.00 20.44 0.00 20.98 0.00 21.56 0.00 22.17 0.00 22.81 0.00 23.49 0.00 24.21 0.00 24.98 0.00 25.81 0.00 26.69 0.00 27.64 0.00 28.66 0.00 29.77 0.00 30.98 0.00 32.30 0.00 33.74 0.00 35.34 0.00 37.11 0.00 39.09 0.00 41.31 0.00 43.82 0.00 46.69 0.00 49.98 0.00 53.82 0.00 58.34 0.00 63.75 0.00 70.31 0.00 78.46 0.00 88.82 0.00 102.44 0.00 121.13 0.00 148.33 0.00 191.52 0.00 responsefunction array rank= 240 LDA part: xc-table for Ceperly-Alder, standard interpolation allocating 2 responsefunctions rank= 240 resonant part calculated as well allocating 2 responsefunctions rank= 240 allocating 96 responsefunctions rank= 240 Doing 2 frequencies on each core in blocks of 96 NQ= 1 0.0000 0.0000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 194000 updates of chi_q(r,r) total number of BLAS operations 50.99 Gflops NQ= 2 0.2500 0.0000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 904000 updates of chi_q(r,r) total number of BLAS operations 249.80 Gflops NQ= 3 0.5000 0.0000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 1467000 updates of chi_q(r,r) total number of BLAS operations 395.78 Gflops NQ= 4 0.2500 0.2500 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 2177000 updates of chi_q(r,r) total number of BLAS operations 575.91 Gflops NQ= 5 0.5000 0.2500 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 3293000 updates of chi_q(r,r) total number of BLAS operations 891.51 Gflops NQ= 6 -0.2500 0.2500 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 4261000 updates of chi_q(r,r) total number of BLAS operations 1177.19 Gflops NQ= 7 0.5000 0.5000 0.0000, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 4713000 updates of chi_q(r,r) total number of BLAS operations 1307.90 Gflops NQ= 8 -0.2500 0.5000 0.2500, |.........|.........|.........|.........|.........|.........|.........|.........|.........|......... performed 5386000 updates of chi_q(r,r) total number of BLAS operations 1523.52 Gflops resolving degeneracies of screened two electron integrals calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1 writing wavefunctions Projection 1 done. Projection 2 done. Projection 3 done. Projection 4 done. Projection 5 done. Projection 6 done. Projection 7 done. Projection 8 done. MLWF_WANNIER90: WARNING: wannier90.win seems to contains a UNIT_CELL_CART block already, I hope it applies to the current setup ... MLWF_WANNIER90: WARNING: wannier90.win seems to contains a ATOMS_CART block already, I hope it applies to the current setup ... MLWF_WANNIER90: WARNING: wannier90.win seems to contains the MP_GRID tag already, I hope it applies to the current setup ... MLWF_WANNIER90: WARNING: wannier90.win seems to contains a KPOINTS block already, I hope it applies to the current setup ... entering main loop optical routines imaginary and real dielectric function recalculating local potential from charge density direction 1 direction 2 direction 3 但是CONTCAR CHG 以及WAVECAR.chi都是0kb 這是怎么回事 還是這是正常的呢 謝謝了 我繼續(xù)往后計(jì)算也能計(jì)算 但這些文件為零kb總覺(jué)得哪里不對(duì) 是編譯的問(wèn)題嗎？ |
回復(fù)此樓» 猜你喜歡
求調(diào)劑
已經(jīng)有3人回復(fù)
-
265求調(diào)劑
已經(jīng)有4人回復(fù)
-
085700資源與環(huán)境308求調(diào)劑
已經(jīng)有6人回復(fù)
-
一志愿吉林大學(xué)材料學(xué)碩321求調(diào)劑
已經(jīng)有12人回復(fù)
-
286分人工智能專(zhuān)業(yè)請(qǐng)求調(diào)劑愿意跨考！
已經(jīng)有3人回復(fù)
-
329求調(diào)劑
已經(jīng)有5人回復(fù)
-
申請(qǐng)回稿延期一個(gè)月，編輯同意了。但系統(tǒng)上的時(shí)間沒(méi)變，給編輯又寫(xiě)郵件了，沒(méi)回復(fù)
已經(jīng)有4人回復(fù)
-
材料學(xué)碩318求調(diào)劑
已經(jīng)有5人回復(fù)
-
一志愿中國(guó)海洋大學(xué)，生物學(xué)，301分，求調(diào)劑
已經(jīng)有6人回復(fù)
-
081700化工學(xué)碩調(diào)劑
已經(jīng)有3人回復(fù)
zuocuiping
木蟲(chóng) (職業(yè)作家)
- 應(yīng)助: 14 (小學(xué)生)
- 金幣: 5074.9
- 散金: 966
- 紅花: 60
- 帖子: 4022
- 在線: 1596.5小時(shí)
- 蟲(chóng)號(hào): 890422
- 注冊(cè): 2009-11-01
- 性別: GG
- 專(zhuān)業(yè): 半導(dǎo)體光電子器件
3樓2015-09-01 21:08:15
2樓2015-09-01 20:44:51
jx在路上
金蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 3373.7
- 散金: 932
- 紅花: 5
- 帖子: 1321
- 在線: 823.4小時(shí)
- 蟲(chóng)號(hào): 1710564
- 注冊(cè): 2012-03-22
- 性別: GG
- 專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
4樓2016-09-22 01:02:51
jx在路上
金蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 3 (幼兒園)
- 金幣: 3373.7
- 散金: 932
- 紅花: 5
- 帖子: 1321
- 在線: 823.4小時(shí)
- 蟲(chóng)號(hào): 1710564
- 注冊(cè): 2012-03-22
- 性別: GG
- 專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
5樓2016-09-22 01:10:13
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 材料學(xué)碩318求調(diào)劑 +5 | February_Feb 2026-03-19 | 5/250 |
|
|---|---|---|---|---|
|
|
[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] 【考研調(diào)劑】化學(xué)專(zhuān)業(yè) 281分，一志愿四川大學(xué)，誠(chéng)心求調(diào)劑 +5 | 吃吃吃才有意義 2026-03-19 | 5/250 |
|
|
|
[考研] 085601材料工程專(zhuān)碩求調(diào)劑 +10 | 慕寒mio 2026-03-16 | 10/500 |
|
|
|
[考研] 本人考085602 化學(xué)工程 專(zhuān)碩 +17 | 不知道叫什么！ 2026-03-15 | 19/950 |
|
|
|
[考研] 286求調(diào)劑 +6 | lemonzzn 2026-03-16 | 10/500 |
|
|
|
[考研] 317求調(diào)劑 +3 | 申子申申 2026-03-19 | 6/300 |
|
|
|
[考研] 085600材料與化工求調(diào)劑 +6 | 緒幸與子 2026-03-17 | 6/300 |
|
|
|
[考博] 環(huán)境領(lǐng)域全國(guó)重點(diǎn)實(shí)驗(yàn)室招收博士1-2名 +3 | QGZDSYS 2026-03-13 | 5/250 |
|
|
|
[考研] 生物學(xué)071000 329分求調(diào)劑 +3 | 我愛(ài)生物生物愛(ài)?/a> 2026-03-17 | 3/150 |
|
|
|
[考研] 268求調(diào)劑 +6 | 簡(jiǎn)單點(diǎn)0 2026-03-17 | 6/300 |
|
|
|
[考研] 278求調(diào)劑 +5 | 煙火先于春 2026-03-17 | 5/250 |
|
|
|
[碩博家園] 湖北工業(yè)大學(xué) 生命科學(xué)與健康學(xué)院-課題組招收2026級(jí)食品/生物方向碩士 +3 | 1喜春8 2026-03-17 | 5/250 |
|
|
|
[考研] 一志愿南京大學(xué)，080500材料科學(xué)與工程，調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
|
|
|
[考研] 275求調(diào)劑 +4 | 太陽(yáng)花天天開(kāi)心 2026-03-16 | 4/200 |
|
|
|
[考研] 302求調(diào)劑 +4 | 小賈同學(xué)123 2026-03-15 | 8/400 |
|
|
|
[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] 中科大材料與化工319求調(diào)劑 +3 | 孟鑫材料 2026-03-14 | 3/150 |
|
|
|
[考研] 一志愿哈工大材料324分求調(diào)劑 +5 | 閆旭東 2026-03-14 | 5/250 |
|
|
|
[考研] 266求調(diào)劑 +4 | 學(xué)員97LZgn 2026-03-13 | 4/200 |
|