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. 返回小木虫查看更多