What is the meaning of this error?
Posted: Thu May 19, 2005 6:06 am
I use the following INCAR file to relax a 20 atoms system:
Electronic minimisation
ISTART= 1
ICHARG= 0
ENCUT = 500
ISIF = 3
NELM = 40
NELMIN = 4
NELMDL = -12
LREAL = A
EDIFF = 1E-5
MAXMIX= 80
DOS related values
ISMEAR = -5
Ionic relaxation
ALGO = Fast
NSW = 30
IBRION = 1
NFREE = 10
EDIFFG = -0.01
LPLANE = .TRUE.
NPAR = 15
LSCALU =.FALSE.
NSIM = 4
then the stout file present a error massege like this:
N E dE d eps ncg rms rms(c)
DAV: 1 -0.167332233367E+03 -0.16733E+03 -0.23302E+00 15360 0.594E+00 0.100E+00
RMM: 2 -0.167321577232E+03 0.10656E-01 -0.36609E-01 16237 0.162E+00 0.764E-01
RMM: 3 -0.167295498666E+03 0.26079E-01 -0.13828E-01 14507 0.941E-01 0.325E-01
RMM: 4 -0.167292283054E+03 0.32156E-02 -0.80783E-03 15879 0.244E-01 0.120E-01
RMM: 5 -0.167292225916E+03 0.57138E-04 -0.26397E-03 15925 0.111E-01 0.251E-02
RMM: 6 -0.167292189929E+03 0.35988E-04 -0.36745E-04 18915 0.395E-02 0.264E-02
Error EDDRMM: Call to ZHEGV failed. Returncode = 6 3 4
RMM: 7 -0.167292193873E+03 -0.39443E-05 -0.96448E-05 14558 0.226E-02
2 F= -.16729219E+03 E0= -.16729219E+03 d E =0.149910E-01
Can anybody explain the meaning of this error and tell me how to deal with it?
Thanks!
Electronic minimisation
ISTART= 1
ICHARG= 0
ENCUT = 500
ISIF = 3
NELM = 40
NELMIN = 4
NELMDL = -12
LREAL = A
EDIFF = 1E-5
MAXMIX= 80
DOS related values
ISMEAR = -5
Ionic relaxation
ALGO = Fast
NSW = 30
IBRION = 1
NFREE = 10
EDIFFG = -0.01
LPLANE = .TRUE.
NPAR = 15
LSCALU =.FALSE.
NSIM = 4
then the stout file present a error massege like this:
N E dE d eps ncg rms rms(c)
DAV: 1 -0.167332233367E+03 -0.16733E+03 -0.23302E+00 15360 0.594E+00 0.100E+00
RMM: 2 -0.167321577232E+03 0.10656E-01 -0.36609E-01 16237 0.162E+00 0.764E-01
RMM: 3 -0.167295498666E+03 0.26079E-01 -0.13828E-01 14507 0.941E-01 0.325E-01
RMM: 4 -0.167292283054E+03 0.32156E-02 -0.80783E-03 15879 0.244E-01 0.120E-01
RMM: 5 -0.167292225916E+03 0.57138E-04 -0.26397E-03 15925 0.111E-01 0.251E-02
RMM: 6 -0.167292189929E+03 0.35988E-04 -0.36745E-04 18915 0.395E-02 0.264E-02
Error EDDRMM: Call to ZHEGV failed. Returncode = 6 3 4
RMM: 7 -0.167292193873E+03 -0.39443E-05 -0.96448E-05 14558 0.226E-02
2 F= -.16729219E+03 E0= -.16729219E+03 d E =0.149910E-01
Can anybody explain the meaning of this error and tell me how to deal with it?
Thanks!