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wenxuan5788金虫 (正式写手)
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【求助】Error EDDRMM: Call to ZHEGV failed. Returncode = 6 369
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我用vasp优化一个体系的时候出现下面得错误： running on 8 nodes distr: one band on 8 nodes, 1 groups vasp.4.4.5 26Nov01 POSCAR found : 2 types and 55 ions LDA part: xc-table for CA standard interpolation file io ok, starting setup WARNING: wrap around errors must be expected entering main loop N E dE d eps ncg rms rms(c) RMM: 1 0.980944968635E+02 0.98094E+02 -0.25532E+05 1566 0.164E+03 RMM: 2 -0.119374996313E+04 -0.12918E+04 -0.59154E+04 1566 0.442E+02 RMM: 3 -0.325161973744E+03 0.86859E+03 -0.76772E+03 1566 0.168E+02 RMM: 4 -0.523480604295E+03 -0.19832E+03 -0.21890E+03 1566 0.946E+01 RMM: 5 -0.603402467644E+03 -0.79922E+02 -0.85283E+02 1566 0.606E+01 RMM: 6 -0.640788284582E+03 -0.37386E+02 -0.39542E+02 1566 0.388E+01 RMM: 7 -0.659768147470E+03 -0.18980E+02 -0.19402E+02 1566 0.279E+01 RMM: 8 -0.669691762510E+03 -0.99236E+01 -0.10019E+02 1566 0.180E+01 RMM: 9 -0.675027750868E+03 -0.53360E+01 -0.52717E+01 1566 0.136E+01 RMM: 10 -0.681681132540E+03 -0.66534E+01 -0.66150E+01 3789 0.880E+00 RMM: 11 -0.681713429046E+03 -0.32297E-01 -0.42587E+00 4330 0.156E+00 RMM: 12 -0.681750943569E+03 -0.37515E-01 -0.35523E-01 3588 0.399E-01 0.484E+01 RMM: 13 -0.602022494039E+03 0.79728E+02 -0.52244E+02 4171 0.318E+01 0.104E+01 RMM: 14 -0.598859724071E+03 0.31628E+01 -0.17341E+01 4017 0.673E+00 0.639E+00 RMM: 15 -0.597929332180E+03 0.93039E+00 -0.26259E+00 3743 0.240E+00 0.270E+00 RMM: 16 -0.597827812814E+03 0.10152E+00 -0.81294E-01 3846 0.134E+00 0.154E+00 RMM: 17 -0.597738926716E+03 0.88886E-01 -0.46303E-01 3958 0.984E-01 0.263E-01 RMM: 18 -0.597749897149E+03 -0.10970E-01 -0.10409E-01 4075 0.361E-01 0.574E-01 RMM: 19 -0.597737031479E+03 0.12866E-01 -0.56371E-02 3904 0.339E-01 0.632E-02 RMM: 20 -0.597737586373E+03 -0.55489E-03 -0.85216E-03 4100 0.115E-01 0.110E-01 RMM: 21 -0.597737086166E+03 0.50021E-03 -0.27311E-03 3944 0.750E-02 0.964E-03 RMM: 22 -0.597737070788E+03 0.15378E-04 -0.86069E-05 2876 0.139E-02 0.123E-02 RMM: 23 -0.597737059892E+03 0.10896E-04 -0.16572E-05 2065 0.902E-03 0.222E-03 RMM: 24 -0.597737058946E+03 0.94612E-06 0.11207E-06 1796 0.433E-03 1 F= -.59773706E+03 E0= -.59773902E+03 d E =-.597737E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.327E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.365154249729E+03 -0.36515E+03 -0.17228E+03 4141 0.723E+01 0.298E+01 RMM: 2 -0.429422829576E+03 -0.64269E+02 -0.69950E+02 4331 0.555E+01 0.155E+01 RMM: 3 -0.345262539231E+03 0.84160E+02 0.60951E+00 3951 0.323E+01 0.115E+01 RMM: 4 -0.346133552665E+03 -0.87101E+00 -0.56272E+01 4494 0.944E+00 0.773E+00 RMM: 5 -0.344152741718E+03 0.19808E+01 -0.15850E+01 4310 0.629E+00 0.468E+00 RMM: 6 -0.344091642770E+03 0.61099E-01 -0.39641E+00 4903 0.249E+00 0.349E+00 RMM: 7 -0.343742519529E+03 0.34912E+00 -0.24141E+00 4411 0.248E+00 0.172E+00 RMM: 8 -0.343697137129E+03 0.45382E-01 -0.31371E-01 4834 0.792E-01 0.134E+00 Error EDDRMM: Call to ZHEGV failed. Returncode = 8 4** RMM: 9 -0.343641290158E+03 0.55847E-01 -0.15310E-01 4192 0.655E-01 0.239E-01 RMM: 10 -0.343641866290E+03 -0.57613E-03 -0.22908E-02 4863 0.253E-01 0.111E-01 RMM: 11 -0.343641530223E+03 0.33607E-03 -0.39610E-03 4700 0.766E-02 0.670E-02 RMM: 12 -0.343641615360E+03 -0.85138E-04 -0.24842E-03 4270 0.634E-02 0.636E-02 Error EDDRMM: Call to ZHEGV failed. Returncode = 6 369 Error EDDRMM: Call to ZHEGV failed. Returncode = 6 319RMM: 13 -0.343641457469E+03 0.15789E-03 -0.19941E-04 3967 0.304E-02 0.115E-02 RMM: 14 -0.343641454946E+03 0.25227E-05 -0.53482E-05 3023 0.124E-02 2 F= -.34364145E+03 E0= -.34364179E+03 d E =0.254096E+03 trial-energy change: 254.095604 1 .order -2.092818 -32.713940 28.528304 step: 0.5342(harm= 0.5342) dis= 0.33816 next Energy= -606.474507 (dE=-0.874E+01) bond charge predicted 我在网上搜索了一下，有人给出下面的意见，但是试了一下都不合适，请问高手该如何解决？ 1) the RMM-DIIS diagonalisation algorithm is not stable for your specific setup of the calculation. --> use ALGO = Normal (blocked Davidson) or ALGO = Fast (5 steps blocked Davidson, RMM-DIIS) 2) a) maybe your input geometry was not reasonable (error occurs at the very first ionic step, please have a look for the geometry data of your run in OUTCAR ) or b) the last ionic relaxation step lead to an unreasonable geometry (compare the input and output geometries of the last ionic relaxation steps in XDATCAR). In that case (2b) it can be helpful to --> switch to a different relaxation algorithm (IBRION-tag) --> reduce the step size of the first step by setting POTIM smaller than the default value 3) The installation of the LAPACK on your machine was not done properly: use the LAPACK which is delivered with the code (vasp.4.lib/lapack_double.o) 4) If the error persist although you switched to the Davidson algorithm: on some architectures (especially SGI) some LAPACK routines are not working properly. However, it is possible to avoid the usage of the ZHEGV subroutine by commenting the line #define USE_ZHEEVX in davidson.F, subrot.F, and wavpre_noio.F and recompiling VASP. |
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