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stephenew金蟲 (小有名氣)
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[求助]
【求助成功】本人新手,求助一個計算實例問題,謝謝
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本人新手,在試著計算vasp官網(wǎng)上提供的實例(Handon3)3_2_Ni100clean_LDOS。遇到下面的問題,不知道什么原因,請大家?guī)兔纯矗?br />
如果單核運行(~/vasp),好像沒有問題,30多步就收斂了,作出的dos圖和handon ppt上畫的幾乎一致,電子步如下: 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提交任務(wù),60步都不收斂,而且中間提示W(wǎng)ARNING in EDDIAG: sub space matrix is not hermitian 等錯誤,電子步如下: 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! 下面是三個輸入文件 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 順便附上pbs腳本 #!/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 謝謝 [ Last edited by liliangfang on 2012-1-12 at 11:54 ] |
金蟲 (小有名氣)
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本人愚見 感覺是平行的問題。樓主的第一是單核計算的,后面的是12核并行的,樓主試試把那個pbs腳本中的12核改成單核試試看,還有樓主可以調(diào)整一下K點的數(shù)量,可能你給出的數(shù)量不利于并行分割的。如果不行你可以試試看在INCAR中加入LSCALAPACK = .FALSE.這個來進行并行計算。如果還不行就再把結(jié)果傳上來看看吧 |
金蟲 (小有名氣)
金蟲 (小有名氣)
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