 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 4 | 1/1 | 返回列表 |
| 查看: 2665 | 回復(fù): 3 | ||
xiehui0608金蟲 (小有名氣)
|
[求助]
VASP 計(jì)算能帶出錯，請高手過來幫忙！
|
|
vasp 計(jì)算能帶時出錯，不知道是什么原因，急需幫助！每次計(jì)算到OUTCAR里那步就被Kill掉了。 OUTCAR: 13.08525168 15.03541587 3.46102656 15.23871524 13.79125627 3.48099218 17.41985474 12.53589544 3.48691187 19.56939680 11.29312248 3.47510805 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 149771 k-point 2 : -.16650.33300.0000 plane waves: 149807 k-point 3 : -.33300.66600.0000 plane waves: 149965 k-point 4 : -.33300.66600.0000 plane waves: 149965 k-point 5 : -.16650.58300.0000 plane waves: 149869 k-point 6 : 0.00000.50000.0000 plane waves: 149878 k-point 7 : 0.00000.50000.0000 plane waves: 149878 k-point 8 : 0.00000.25000.0000 plane waves: 149787 k-point 9 : 0.00000.00000.0000 plane waves: 149771 maximum and minimum number of plane-waves per node : 149965 149771 maximum number of plane-waves: 149965 maximal index in each direction: IXMAX= 41 IYMAX= 41 IZMAX= 24 IXMIN=-41 IYMIN=-41 IZMIN=-24 WARNING: aliasing errors must be expected set NGX to 166 to avoid them WARNING: aliasing errors must be expected set NGY to 166 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) log文件如下： running on 12 nodes distr: one band on 1 nodes, 12 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR C F POSCAR found : 2 types and 367 ions LDA part: xc-table for Pade appr. of Perdew WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) mpirun: killing job... forrtl: error (78): process killed (SIGTERM) forrtl: error (78): process killed (SIGTERM) forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source vasp-intel-openmp 000000000050F37B Unknown Unknown Unknown vasp-intel-openmp 000000000043DDC7 Unknown Unknown Unknown vasp-intel-openmp 000000000042A22C Unknown Unknown Unknown libc.so.6 000000349141D994 Unknown Unknown Unknown vasp-intel-openmp 000000000042A139 Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source vasp-intel-openmp 000000000050F37B Unknown Unknown Unknown vasp-intel-openmp 000000000043DDC7 Unknown Unknown Unknown vasp-intel-openmp 000000000042A22C Unknown Unknown Unknown libc.so.6 000000349141D994 Unknown Unknown Unknown vasp-intel-openmp 000000000042A139 Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source vasp-intel-openmp 000000000071137D Unknown Unknown Unknown vasp-intel-openmp 000000000043FDE1 Unknown Unknown Unknown vasp-intel-openmp 000000000042A22C Unknown Unknown Unknown libc.so.6 000000349141D994 Unknown Unknown Unknown vasp-intel-openmp 000000000042A139 Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) "vasp_22127.bnode41.log" 59L, 3743C INCAR: SYSTEM = Band & BandStr for nanotubes ISTART = 0 ICHARG = 11 ISYM = 0 IBRION = -1 NSW = 0 ISPIN = 2 ENCUT = 400 NELM = 100 NELMIN = 2 EDIFF = 1.0e-4 EDIFFG = -.02 ISMEAR = 0 SIGMA = 0.1 LWAVE = .TRUE. LCHARG = .TRUE. IALGO = 48 NEDOS = 2001 EMIN =-7 EMAX = 2 LORBIT = 11 LREAL = Auto KPOINTS: k-points along high symmetry lines 3 ! 3 intersections Line-mode rec 0.000 0.000 0.000 ! gamma -0.333 0.666 0.000 ! K -0.333 0.666 0.000 ! K 0.000 0.500 0.000 ! M 0.000 0.500 0.000 ! M 0.000 0.000 0.000 ! gamma POSCAR:C:test 1.00000000000000 21.8190581464824014 -12.5982608119992001 0.0000000000000000 0.0000000000000000 25.1965216239984002 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0000000000000000 C F 200 167 Direct 0.0000269385182358 0.9999700055360143 0.3221857572598506 0.0674070194382284 0.0339751395793347 0.3545425744583194 0.1006994156838247 0.0011135264162898 0.3200875994910607 0.1678649861425880 0.0348838760932861 0.3533729886381604 0.2012171537511909 0.0021493619559502 0.3183599886540674 0.2679917161856386 0.0356412520917351 0.3524320315083172 0.3012978323512417 0.0026210807986148 0.3174945030154572 0.3677088964765418 0.0356586019013055 0.3519944713819373 0.4008679182661318 0.0020945252909704 0.3177377298448976 0.4670728271052630 0.0349235146317146 0.3521924315284151 0.5003659225344304 0.0010578149878130 0.3188572708218904 0.5666090110008497 0.0340219392078739 0.3528785956730743 0.5999405202709477 0.9999511429931012 0.3206522534320903 0.6663550617851852 0.0332195245553920 0.3542363310634579 0.6996077559549114 0.9991352370398894 0.3223021749465396 0.7663182214427223 0.0328123342096104 0.3549194778960608 0.7994666985095699 0.9988865384241969 0.3229110946107163 ................................... ....................................... |
回復(fù)此樓» 猜你喜歡
0856材料專碩353求調(diào)劑
已經(jīng)有4人回復(fù)
-
山東省面上項(xiàng)目限額評審
已經(jīng)有4人回復(fù)
-
一志愿北京化工大學(xué)070300 學(xué)碩336求調(diào)劑
已經(jīng)有5人回復(fù)
-
生物學(xué)071000 329分求調(diào)劑
已經(jīng)有4人回復(fù)
-
一志愿華中科技大學(xué)071000，求調(diào)劑
已經(jīng)有4人回復(fù)
-
生物學(xué)一志愿985，分?jǐn)?shù)349求調(diào)劑
已經(jīng)有4人回復(fù)
-
生物學(xué)調(diào)劑
已經(jīng)有4人回復(fù)
-
求調(diào)劑院校信息
已經(jīng)有4人回復(fù)
-
085600材料與化工306
已經(jīng)有4人回復(fù)
-
286求調(diào)劑
已經(jīng)有10人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- ＶＡＳＰ計(jì)算出錯，請高手指點(diǎn)
已經(jīng)有19人回復(fù)
- VASP并行計(jì)算出錯
已經(jīng)有9人回復(fù)
- vasp能帶計(jì)算，DOS計(jì)算
已經(jīng)有3人回復(fù)
- 用vasp計(jì)算純石墨烯的能帶時，dirac點(diǎn)是打開的，帶隙不為零
已經(jīng)有7人回復(fù)
- vasp計(jì)算能帶，剛開始就服務(wù)器就卡了
已經(jīng)有20人回復(fù)
- vasp計(jì)算石墨烯能帶時，dirac點(diǎn)是打開的，帶隙不為零，與靜態(tài)的DOSCAR也對不上
已經(jīng)有10人回復(fù)
- VASP計(jì)算能帶時是否讀取WAVECAR
已經(jīng)有16人回復(fù)
- vasp并行出錯，急于求助�。�！
已經(jīng)有13人回復(fù)
- 能帶計(jì)算 vasp
已經(jīng)有11人回復(fù)
- 用vasp如何計(jì)算能帶圖和態(tài)密度圖呢？
已經(jīng)有11人回復(fù)
- 用vasp計(jì)算能帶結(jié)構(gòu)時報錯
已經(jīng)有5人回復(fù)
- 【求助】VASP計(jì)算體系性能沒有f能帶電子
已經(jīng)有24人回復(fù)
- 【求助】vasp計(jì)算Partial Charge，能帶交叉的如何確定IBAND？
已經(jīng)有13人回復(fù)
- 【求助】VASP求助
已經(jīng)有5人回復(fù)
- 【求助】VASP中的GW方法能計(jì)算能帶嗎？
已經(jīng)有5人回復(fù)
- 【求助】VASP計(jì)算能帶時KPOINTS設(shè)置出錯
已經(jīng)有14人回復(fù)
- 【求助成功】VASP算出來的能帶和DOS圖對應(yīng)不上，哪里出了問題？
已經(jīng)有20人回復(fù)
- 【求助】Vasp計(jì)算能帶結(jié)構(gòu)，高對稱點(diǎn)如何在origin中表示
已經(jīng)有17人回復(fù)
- 【求助】求VASP計(jì)算ZnO能帶和態(tài)密度的詳細(xì)輸入設(shè)置
已經(jīng)有15人回復(fù)
- 【求助】castep計(jì)算能帶出錯？
已經(jīng)有3人回復(fù)
TCHL4
鐵蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 36.5
- 帖子: 14
- 在線: 19.9小時
- 蟲號: 1842848
- 注冊: 2012-06-01
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2013-01-27 13:33:20
TCHL4
鐵蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 36.5
- 帖子: 14
- 在線: 19.9小時
- 蟲號: 1842848
- 注冊: 2012-06-01
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2013-01-27 13:42:12
liliangfang
榮譽(yù)版主 (著名寫手)
- 1ST強(qiáng)帖: 7
- 應(yīng)助: 138 (高中生)
- 貴賓: 0.952
- 金幣: 10648.7
- 散金: 4575
- 紅花: 42
- 沙發(fā): 3
- 帖子: 1856
- 在線: 825.2小時
- 蟲號: 1275010
- 注冊: 2011-04-23
- 性別: GG
- 專業(yè): 微/納機(jī)械系統(tǒng)
- 管轄: 第一性原理
【答案】應(yīng)助回帖
★ ★
franch: 金幣+2, 謝謝回帖交流，， 2013-01-28 22:17:54
franch: 金幣+2, 謝謝回帖交流，， 2013-01-28 22:17:54
| 5.2不支持Line-mode的k，所以你算不了�？梢詤⒖家幌�http://www.gaoyang168.com/bbs/viewthread.php?tid=3723568 |
4樓2013-01-27 17:26:05
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 xiehui0608 的主題更新
| 4 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[基金申請] 山東省面上項(xiàng)目限額評審 +4 | 石瑞0426 2026-03-19 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 求調(diào)劑院校信息 +4 | CX 330 2026-03-21 | 4/200 |
|
|
|
[考研] 廣西大學(xué)材料導(dǎo)師推薦 +3 | 夏夏夏小正 2026-03-17 | 5/250 |
|
|
|
[考研] 0805 316求調(diào)劑 +3 | 大雪深藏 2026-03-18 | 3/150 |
|
|
[考研] 求助 +5 | 夢里的無言 2026-03-21 | 6/300 |
|
|
|
[考研] 278求調(diào)劑 +9 | 煙火先于春 2026-03-17 | 9/450 |
|
|
|
[考研] 302求調(diào)劑 +12 | 呼呼呼。。。。 2026-03-17 | 12/600 |
|
|
|
[基金申請]
學(xué)校已經(jīng)提交到NSFC，還能修改嗎？
 40+4
|
babangida 2026-03-19 | 9/450 |
|
|
|
[考研] 化學(xué)求調(diào)劑 +4 | 臨澤境llllll 2026-03-17 | 5/250 |
|
|
|
[考研] 華東師范大學(xué)-071000生物學(xué)-293分-求調(diào)劑 +3 | 研究生何瑤明 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿武理材料305分求調(diào)劑 +6 | 想上岸的鯉魚 2026-03-18 | 7/350 |
|
|
|
[考研] 一志愿南昌大學(xué)，327分，材料與化工085600 +9 | Ncdx123456 2026-03-19 | 9/450 |
|
|
|
[考研] 304求調(diào)劑 +7 | 司空. 2026-03-18 | 7/350 |
|
|
|
[考研] 一志愿 西北大學(xué) ，070300化學(xué)學(xué)碩，總分287，雙非一本，求調(diào)劑。 +4 | 晨昏線與星海 2026-03-19 | 4/200 |
|
|
|
[考研] 材料學(xué)碩297已過四六級求調(diào)劑推薦 +11 | adaie 2026-03-19 | 11/550 |
|
|
|
[考研] 一志愿西安交通大學(xué) 學(xué)碩 354求調(diào)劑211或者雙一流 +3 | 我想要讀研究生 2026-03-20 | 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] 0703化學(xué)調(diào)劑 +4 | 18889395102 2026-03-18 | 4/200 |
|
|
|
[考研] 材料工程專碩調(diào)劑 +5 | 204818@lcx 2026-03-17 | 6/300 |
|
|
|
[考研] 277調(diào)劑 +5 | 自由煎餅果子 2026-03-16 | 6/300 |
|