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stephenew

金虫 (小有名气)

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虫号: 723881
注册: 2009-03-16
专业: 凝聚态物性 II ：电子结构

[求助] 【求助成功】本人新手，求助一个计算实例问题，谢谢

本人新手，在试着计算vasp官网上提供的实例（Handon3）3_2_Ni100clean_LDOS。遇到下面的问题，不知道什么原因，请大家帮忙看看！

如果单核运行（～／vasp），好像没有问题，30多步就收敛了，作出的dos图和handon ppt上画的几乎一致，电子步如下：

running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and 5 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.262528761434E+03 0.26253E+03 -0.13817E+04 990 0.102E+03
RMM: 2    0.325262467032E+02 -0.23000E+03 -0.27186E+03 990 0.259E+02
RMM: 3 -0.136505558469E+02 -0.46177E+02 -0.44166E+02 990 0.130E+02
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT = 49.9898979889074
RMM: 4 -0.259144417944E+02 -0.12264E+02 -0.63392E+01 990 0.484E+01
RMM: 5 -0.291718996395E+02 -0.32575E+01 -0.16103E+01 990 0.220E+01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT = 49.9922067597036
RMM: 6 -0.298381912235E+02 -0.66629E+00 -0.36570E+00 990 0.101E+01
RMM: 7 -0.299450308685E+02 -0.10684E+00 -0.87730E-01 990 0.436E+00
RMM: 8 -0.299683111612E+02 -0.23280E-01 -0.21105E-01 990 0.211E+00
RMM: 9 -0.299750557392E+02 -0.67446E-02 -0.66185E-02  2126 0.952E-01
RMM:  10 -0.299756156764E+02 -0.55994E-03 -0.52878E-03  2008 0.205E-01
RMM:  11 -0.299756409114E+02 -0.25235E-04 -0.23582E-04  1388 0.626E-02
RMM:  12 -0.299756429809E+02 -0.20695E-05 -0.20246E-05 751 0.151E-02 0.170E+01
RMM:  13 -0.305025597296E+02 -0.52692E+00 -0.48496E+01  2099 0.646E+01 0.249E+01
RMM:  14 -0.326589973616E+02 -0.21564E+01 -0.14755E+01  2129 0.311E+01 0.275E+01
RMM:  15 -0.311423670427E+02 0.15166E+01 -0.51561E+00  2126 0.190E+01 0.266E+01
RMM:  16 -0.280995091303E+02 0.30429E+01 -0.12436E+00  2093 0.914E+00 0.279E+01
RMM:  17 -0.258733291642E+02 0.22262E+01 -0.68282E-01  2037 0.632E+00 0.126E+01
RMM:  18 -0.260412514565E+02 -0.16792E+00 -0.51956E-01  2028 0.538E+00 0.144E+01
RMM:  19 -0.256809508077E+02 0.36030E+00 -0.23429E-01  2025 0.402E+00 0.844E+00
RMM:  20 -0.254643250354E+02 0.21663E+00 -0.29283E-01  2046 0.387E+00 0.455E+00
RMM:  21 -0.255190147662E+02 -0.54690E-01 -0.35461E-02  2058 0.122E+00 0.631E+00
RMM:  22 -0.255161774005E+02 0.28374E-02 -0.69029E-03  2031 0.532E-01 0.575E+00
RMM:  23 -0.254995786746E+02 0.16599E-01 -0.54022E-02  2018 0.168E+00 0.321E+00
RMM:  24 -0.254996924322E+02 -0.11376E-03 -0.48570E-02  2029 0.160E+00 0.247E+00
RMM:  25 -0.255147853919E+02 -0.15093E-01 -0.68455E-03  2020 0.507E-01 0.307E+00
RMM:  26 -0.255115181873E+02 0.32672E-02 -0.29298E-03  2009 0.394E-01 0.354E+00
RMM:  27 -0.255122629747E+02 -0.74479E-03 -0.27976E-04  1306 0.131E-01 0.338E+00
RMM:  28 -0.255280635729E+02 -0.15801E-01 -0.19994E-02  2009 0.107E+00 0.195E+00
RMM:  29 -0.255291050847E+02 -0.10415E-02 -0.47397E-03  2024 0.501E-01 0.959E-01
RMM:  30 -0.255288107995E+02 0.29429E-03 -0.23361E-03  1960 0.293E-01 0.489E-01
RMM:  31 -0.255296843870E+02 -0.87359E-03 -0.42755E-04  1421 0.139E-01 0.517E-01
RMM:  32 -0.255298850804E+02 -0.20069E-03 -0.43192E-04  1498 0.147E-01 0.347E-01
RMM:  33 -0.255283786447E+02 0.15064E-02 -0.55863E-04  1558 0.149E-01 0.102E-01
RMM:  34 -0.255283863988E+02 -0.77541E-05 -0.34854E-05  1174 0.405E-02
1 F= -.25528386E+02 E0= -.25528386E+02  d E =0.000000E+00  mag=    3.0521
writing wave functions

如果用pbs提交任务，60步都不收敛，而且中间提示WARNING in EDDIAG: sub space matrix is not hermitian 等错误，电子步如下：
running on 12 nodes
distr:  one band on 12 nodes, 1 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and 5 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.462E+00
RMM: 1    0.262672029705E+03 0.26267E+03 0.32243E+12 990 0.973E+10
RMM: 2    0.325833298918E+02 -0.23009E+03 -0.27196E+03 990 0.259E+02
RMM: 3 -0.136357641588E+02 -0.46219E+02 -0.44205E+02 990 0.131E+02
RMM: 4 -0.258994908254E+02 -0.12264E+02 -0.63546E+01 990 0.484E+01
RMM: 5 -0.291733514856E+02 -0.32739E+01 -0.16123E+01 990 0.220E+01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT = 49.9916280728598
RMM: 6 -0.298380336891E+02 -0.66468E+00 -0.36603E+00 990 0.100E+01
RMM: 7 -0.299453324148E+02 -0.10730E+00 -0.87919E-01 990 0.436E+00
RMM: 8 -0.299685764794E+02 -0.23244E-01 -0.21035E-01 990 0.208E+00
RMM: 9 -0.299753676661E+02 -0.67912E-02 -0.66696E-02  2127 0.945E-01
RMM:  10 -0.298262060884E+02 0.14916E+00 0.19596E+01  2005 0.737E-01
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.847E-01
RMM:  11 -0.297041247436E+02 0.12208E+00 0.12928E+01  1424 0.429E-01
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.847E-01
RMM:  12 -0.296138350364E+02 0.90290E-01 0.92497E+00 812 0.363E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 50.00000 new 50.05187
0.169E+01
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.283E+02
RMM:  13 -0.301163477601E+02 -0.50251E+00 -0.47658E+01  2103 0.641E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 50.05187 new 50.00343
0.246E+01
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.377E+01
RMM:  14 -0.323483249751E+02 -0.22320E+01 -0.14337E+01  2146 0.310E+01 0.275E+01
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.300E+01
RMM:  15 -0.306388616838E+02 0.17095E+01 -0.47835E+00  2141 0.191E+01 0.260E+01
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.191E+01
RMM:  16 -0.278214785201E+02 0.28174E+01 -0.12644E+00  2116 0.915E+00 0.278E+01
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.708E+00
RMM:  17 -0.255348737900E+02 0.22866E+01 0.84907E-01  2060 0.636E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 50.00308 new 50.00236
0.123E+01
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.152E+02
RMM:  18 -0.257628170971E+02 -0.22794E+00 -0.88514E-01  2060 0.553E+00BRMIX: very serious problems
"niuzp.o30077" 168L, 11456C                                                                                              1,2          Top
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.694E+00
RMM:  39 -0.253349015369E+02 -0.84855E-03 0.25860E-01 654 0.576E-02 0.154E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.372E+01
RMM:  40 -0.253346791303E+02 0.22241E-03 0.26683E-01 761 0.428E-02 0.111E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.836E+00
RMM:  41 -0.253380043536E+02 -0.33252E-02 0.22931E-01 667 0.698E-02 0.105E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.267E+01
RMM:  42 -0.253375522559E+02 0.45210E-03 0.25963E-01 648 0.521E-02 0.101E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.137E+01
RMM:  43 -0.253360695856E+02 0.14827E-02 0.51495E-01 841 0.695E-02 0.137E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.390E+00
RMM:  44 -0.253314376556E+02 0.46319E-02 0.31544E-01 385 0.632E-02 0.137E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.157E+01
RMM:  45 -0.253354237001E+02 -0.39860E-02 0.26587E-01 448 0.391E-02 0.102E-02
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.234E+01
RMM:  46 -0.253354162236E+02 0.74765E-05 0.27951E-01 317 0.295E-02 0.816E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.387E+01
RMM:  47 -0.253353031049E+02 0.11312E-03 0.26774E-01 207 0.342E-02 0.651E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.173E+01
RMM:  48 -0.253344545186E+02 0.84859E-03 0.51903E-01 239 0.627E-02 0.517E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.373E+01
RMM:  49 -0.253352127943E+02 -0.75828E-03 0.24602E-01 174 0.582E-02 0.688E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.285E+01
RMM:  50 -0.253377257936E+02 -0.25130E-02 0.23726E-01 245 0.653E-02 0.594E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.245E+01
RMM:  51 -0.253377079612E+02 0.17832E-04 0.26032E-01 167 0.444E-02 0.594E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.136E-01
RMM:  52 -0.253373924109E+02 0.31555E-03 0.26826E-01 151 0.289E-02 0.500E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.187E+00
RMM:  53 -0.253364663399E+02 0.92607E-03 0.50630E-01 137 0.603E-02 0.657E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.161E+00
RMM:  54 -0.253370956766E+02 -0.62934E-03 0.25464E-01 145 0.462E-02 0.410E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.333E+00
RMM:  55 -0.253367783586E+02 0.31732E-03 0.26598E-01 144 0.299E-02 0.604E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.135E+01
RMM:  56 -0.253363142538E+02 0.46410E-03 0.26831E-01 122 0.301E-02 0.516E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1    0.191E+01
RMM:  57 -0.253360625241E+02 0.25173E-03 0.27273E-01 126 0.272E-02 0.667E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.188E+01
RMM:  58 -0.253358378683E+02 0.22466E-03 0.27251E-01 139 0.269E-02 0.487E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.120E+01
RMM:  59 -0.253353031940E+02 0.53467E-03 0.27517E-01 138 0.288E-02 0.589E-03
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.226E+01
RMM:  60 -0.253351331767E+02 0.17002E-03 0.27072E-01 125 0.315E-02
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 50.00189 new 50.76810
1 F= -.25335133E+02 E0= -.25335133E+02  d E =0.000000E+00  mag=    2.8851
writing wavefunctions

不知道是什么原因造成的！
下面是三个输入文件

INCAR
general:
SYSTEM = clean (100) Ni surface
ISMEAR = -5
ALGO=V

spin:
ISPIN=2
MAGMOM = 5*1
RWIGS = 1.4
NPAR=1
for consistency with parallel run:
NGX= 10;NGY= 10;NGZ= 72 NGXF= 18 ; NGYF= 18 ; NGZF= 140

POSCAR
fcc (100) surface
3.55000000000000
   0.5000000000000000 0.5000000000000000 0.0000000000000000
-0.5000000000000000 0.5000000000000000 0.0000000000000000
   0.0000000000000000 0.0000000000000000 5.0000000000000000
5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000 F F F
  0.5000000000000000  0.5000000000000000  0.1000000000000014 F F F
  0.0000000000000000  0.0000000000000000  0.2000000000000028 F F F
  0.5000000000000000  0.5000000000000000  0.3017001896389905 T T T
  0.0000000000000000  0.0000000000000000  0.3969957263425581 T T T

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

KPOINTS
K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

顺便附上pbs脚本
#!/bin/bash
#PBS -l nodes=1:ppn=12
#PBS -N niuzp
#PBS -j oe
#PBS -q batch
cd $PBS_O_WORKDIR
cat $PBS_NODEFILE > NODEFILE
/opt/openmpi/openmpi-1.4.3/bin/mpirun -np 12 -machinefile NODEFILE ~/vasp

谢谢

[ Last edited by liliangfang on 2012-1-12 at 11:54 ]

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1楼2012-01-10 17:42:04

已阅关注TA 给TA发消息送TA红花 TA的回帖

likai0106

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【答案】应助回帖

★
感谢参与，应助指数 +1
liliangfang(金币+1): 多谢指教 2012-01-11 10:08:14
stephenew(金币+3): ★有帮助 2012-01-11 14:18:21

本人愚见
感觉是平行的问题。楼主的第一是单核计算的，后面的是12核并行的，楼主试试把那个pbs脚本中的12核改成单核试试看，还有楼主可以调整一下K点的数量，可能你给出的数量不利于并行分割的。如果不行你可以试试看在INCAR中加入LSCALAPACK = .FALSE.这个来进行并行计算。如果还不行就再把结果传上来看看吧

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2楼2012-01-11 09:35:23

已阅关注TA 给TA发消息送TA红花 TA的回帖

stephenew

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专业: 凝聚态物性 II ：电子结构

★
WDD880227(金币+1): 感谢分享您的成功经验 2012-01-11 14:40:01

引用回帖:

楼: Originally posted by likai0106 at 2012-01-11 09:35:23:
本人愚见
感觉是平行的问题。楼主的第一是单核计算的，后面的是12核并行的，楼主试试把那个pbs脚本中的12核改成单核试试看，还有楼主可以调整一下K点的数量，可能你给出的数量不利于并行分割的。如果不行你可以试 ...

谢谢参与！问题好像是解决了！
做的尝试：
改ALGO ：问题依旧
改用vasp4.6：问题依旧
调整（增加）k点数量：问题依旧
加入LSCALAPACK = .FALSE.：问题依旧

增加ENMAX(400以上）：问题解决，没有错误提示，30多步收敛

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3楼2012-01-11 14:17:48

已阅关注TA 给TA发消息送TA红花 TA的回帖

stephenew

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★
WDD880227(金币+1): 问题解决了，请您注明求助成功吧~~谢谢~ 2012-01-12 10:15:06

问题已解决，谢谢关注

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4楼2012-01-12 09:54:13

已阅关注TA 给TA发消息送TA红花 TA的回帖

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