WARNING in EDDRMM: call to ZHEGV failed, returncode
Posted: Fri Dec 18, 2015 3:36 am
I have a problem as follows.
INCAR:
SYSTEM=Typical ENCUT Run
NSW=3000
ENCUT = 500 eV
PREC= Medium
ALGO=FAST
IALGO=38
LREAL=.TRUE.
ISTART=0
ICHARG=2
ISMEAR=-5
LWAVE=.F.
LCHARG=.F.
IBRION=2
POTIM=0.1
ISIF=3
EDIFF=1E-6
EDIFFG=-0.01
NPAR=2
POSCAR:
Y2ZrO3
10.6940000000000
1.0015097844326768 0.0000000000000000 -0.0000000000000000
-0.0000000000000000 1.0015097844326768 -0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0015097844326768
O Y Zr
48 31 1
Direct
0.3908015982070110 0.1517329900908677 0.3799017547285076
0.8908015982070109 0.6517329900908676 0.8799017547285076
0.1091984017929890 0.8482670099091324 0.8799017547285076
0.6091984017929891 0.3482670099091323 0.3799017547285076
0.6091984017929891 0.6517329900908676 0.1200982452714924
0.1091984017929890 0.1517329900908677 0.6200982452714924
0.8908015982070109 0.3482670099091323 0.6200982452714924
0.3908015982070110 0.8482670099091324 0.1200982452714924
0.3799017547285076 0.3908015982070110 0.1517329900908677
0.8799017547285076 0.8908015982070109 0.6517329900908676
0.8799017547285076 0.1091984017929890 0.8482670099091324
0.3799017547285076 0.6091984017929891 0.3482670099091323
0.1200982452714924 0.6091984017929891 0.6517329900908676
0.6200982452714924 0.1091984017929890 0.1517329900908677
0.6200982452714924 0.8908015982070109 0.3482670099091323
0.1200982452714924 0.3908015982070110 0.8482670099091324
0.1517329900908677 0.3799017547285076 0.3908015982070110
0.6517329900908676 0.8799017547285076 0.8908015982070109
0.8482670099091324 0.8799017547285076 0.1091984017929890
0.3482670099091323 0.3799017547285076 0.6091984017929891
0.6517329900908676 0.1200982452714924 0.6091984017929891
0.1517329900908677 0.6200982452714924 0.1091984017929890
0.3482670099091323 0.6200982452714924 0.8908015982070109
0.8482670099091324 0.1200982452714924 0.3908015982070110
0.6091984017929891 0.8482670099091324 0.6200982452714924
0.1091984017929890 0.3482670099091323 0.1200982452714924
0.8908015982070109 0.1517329900908677 0.1200982452714924
0.3908015982070110 0.6517329900908676 0.6200982452714924
0.3908015982070110 0.3482670099091323 0.8799017547285076
0.8908015982070109 0.8482670099091324 0.3799017547285076
0.1091984017929890 0.6517329900908676 0.3799017547285076
0.6091984017929891 0.1517329900908677 0.8799017547285076
0.6200982452714924 0.6091984017929891 0.8482670099091324
0.1200982452714924 0.1091984017929890 0.3482670099091323
0.1200982452714924 0.8908015982070109 0.1517329900908677
0.6200982452714924 0.3908015982070110 0.6517329900908676
0.8799017547285076 0.3908015982070110 0.3482670099091323
0.3799017547285076 0.8908015982070109 0.8482670099091324
0.3799017547285076 0.1091984017929890 0.6517329900908676
0.8799017547285076 0.6091984017929891 0.1517329900908677
0.8482670099091324 0.6200982452714924 0.6091984017929891
0.3482670099091323 0.1200982452714924 0.1091984017929890
0.1517329900908677 0.1200982452714924 0.8908015982070109
0.6517329900908676 0.6200982452714924 0.3908015982070110
0.3482670099091323 0.8799017547285076 0.3908015982070110
0.8482670099091324 0.3799017547285076 0.8908015982070109
0.6517329900908676 0.3799017547285076 0.1091984017929890
0.1517329900908677 0.8799017547285076 0.6091984017929891
0.2500000000000000 0.7500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.2500000000000000
0.7500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.7500000000000000 0.2500000000000000 0.2500000000000000
0.2500000000000000 0.2500000000000000 0.7500000000000000
0.2500000000000000 0.7500000000000000 0.2500000000000000
0.9671562349282432 0.0000000000000000 0.2500000000000000
0.5328437650717568 0.0000000000000000 0.7500000000000000
0.0328437650717568 0.5000000000000000 0.2500000000000000
0.4671562349282433 0.5000000000000000 0.7500000000000000
0.2500000000000000 0.9671562349282432 -0.0000000000000000
0.7500000000000000 0.5328437650717568 -0.0000000000000000
0.2500000000000000 0.0328437650717568 0.5000000000000000
0.7500000000000000 0.4671562349282433 0.5000000000000000
0.0000000000000000 0.2500000000000000 0.9671562349282432
0.0000000000000000 0.7500000000000000 0.5328437650717568
0.5000000000000000 0.2500000000000000 0.0328437650717568
0.5000000000000000 0.7500000000000000 0.4671562349282433
0.0328437650717568 0.0000000000000000 0.7500000000000000
0.5328437650717568 0.5000000000000000 0.2500000000000000
0.4671562349282433 0.0000000000000000 0.2500000000000000
0.9671562349282432 0.5000000000000000 0.7500000000000000
0.7500000000000000 0.0328437650717568 -0.0000000000000000
0.2500000000000000 0.5328437650717568 0.5000000000000000
0.2500000000000000 0.4671562349282433 -0.0000000000000000
0.7500000000000000 0.9671562349282432 0.5000000000000000
0.0000000000000000 0.7500000000000000 0.0328437650717568
0.5000000000000000 0.2500000000000000 0.5328437650717568
0.0000000000000000 0.2500000000000000 0.4671562349282433
0.5000000000000000 0.7500000000000000 0.9671562349282432
0.2500000000000000 0.2500000000000000 0.2500000000000000
The error is :
running on 12 total cores
distrk: each k-point on 12 cores, 1 groups
distr: one band on 6 cores, 2 groups
using from now: INCAR
vasp.5.3.5 31Mar14 (build Dec 15 2015 14:02:22) complex
POSCAR found type information on POSCAR O Y Zr
POSCAR found : 3 types and 80 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.524021553910E+04 0.52402E+04 -0.32791E+05 17824 0.162E+03
DAV: 2 -0.321388495474E+03 -0.55616E+04 -0.53344E+04 20952 0.443E+02
DAV: 3 -0.827701420755E+03 -0.50631E+03 -0.50269E+03 21456 0.121E+02
DAV: 4 -0.871502056359E+03 -0.43801E+02 -0.43695E+02 29592 0.255E+01
DAV: 5 -0.874323531313E+03 -0.28215E+01 -0.28203E+01 24848 0.716E+00 0.664E+01
RMM: 6 -0.736580952066E+03 0.13774E+03 -0.86179E+02 18375 0.320E+01 0.223E+01
RMM: 7 -0.729876383311E+03 0.67046E+01 -0.33877E+01 26043 0.608E+00 0.145E+01
RMM: 8 -0.729523138103E+03 0.35325E+00 -0.21470E+01 20011 0.644E+00 0.517E+00
RMM: 9 -0.728796076587E+03 0.72706E+00 -0.87575E+00 22895 0.289E+00 0.195E+00
RMM: 10 -0.728814802647E+03 -0.18726E-01 -0.12053E+00 27893 0.908E-01 0.247E+00
RMM: 11 -0.728723327892E+03 0.91475E-01 -0.57464E-01 23059 0.744E-01 0.112E+00
RMM: 12 -0.728716218299E+03 0.71096E-02 -0.34494E-01 23329 0.570E-01 0.206E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 13 -0.728714951049E+03 0.12672E-02 -0.51117E-02 25447 0.170E-01 0.115E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 21
RMM: 14 -0.728716974470E+03 -0.20234E-02 -0.26274E-02 29727 0.978E-02 0.105E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 24
RMM: 15 -0.728718238769E+03 -0.12643E-02 -0.14878E-02 30563 0.689E-02 0.167E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 16 -0.728718918728E+03 -0.67996E-03 -0.92741E-03 24805 0.677E-02 0.880E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 17 -0.728719302215E+03 -0.38349E-03 -0.47961E-03 28992 0.429E-02 0.587E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 29
num prob num prob num prob num prob num prob num prob num prob num prob num prob WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
num prob WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 24
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 29
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 18 -0.728719563771E+03 -0.26156E-03 -0.30476E-03 22976 0.298E-02 0.643E-02
RMM: 19 -0.728719708678E+03 -0.14491E-03 -0.16851E-03 26022 0.270E-02 0.250E-02
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 20 -0.728719802345E+03 -0.93667E-04 -0.10769E-03 21819 0.181E-02 0.215E-02
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 21 -0.728719857182E+03 -0.54836E-04 -0.60763E-04 20598 0.148E-02 0.849E-03
RMM: 30 -0.728719944985E+03 -0.70643E-06 -0.91598E-06 11181 0.211E-03
1 F= -.72871994E+03 E0= -.72871994E+03 d E =-.728720E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.624E-01 g(S)= 0.595E-02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.683E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
I took the geometry from one of the published data and was optimising the geometry using IBROIN=2
please help
INCAR:
SYSTEM=Typical ENCUT Run
NSW=3000
ENCUT = 500 eV
PREC= Medium
ALGO=FAST
IALGO=38
LREAL=.TRUE.
ISTART=0
ICHARG=2
ISMEAR=-5
LWAVE=.F.
LCHARG=.F.
IBRION=2
POTIM=0.1
ISIF=3
EDIFF=1E-6
EDIFFG=-0.01
NPAR=2
POSCAR:
Y2ZrO3
10.6940000000000
1.0015097844326768 0.0000000000000000 -0.0000000000000000
-0.0000000000000000 1.0015097844326768 -0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0015097844326768
O Y Zr
48 31 1
Direct
0.3908015982070110 0.1517329900908677 0.3799017547285076
0.8908015982070109 0.6517329900908676 0.8799017547285076
0.1091984017929890 0.8482670099091324 0.8799017547285076
0.6091984017929891 0.3482670099091323 0.3799017547285076
0.6091984017929891 0.6517329900908676 0.1200982452714924
0.1091984017929890 0.1517329900908677 0.6200982452714924
0.8908015982070109 0.3482670099091323 0.6200982452714924
0.3908015982070110 0.8482670099091324 0.1200982452714924
0.3799017547285076 0.3908015982070110 0.1517329900908677
0.8799017547285076 0.8908015982070109 0.6517329900908676
0.8799017547285076 0.1091984017929890 0.8482670099091324
0.3799017547285076 0.6091984017929891 0.3482670099091323
0.1200982452714924 0.6091984017929891 0.6517329900908676
0.6200982452714924 0.1091984017929890 0.1517329900908677
0.6200982452714924 0.8908015982070109 0.3482670099091323
0.1200982452714924 0.3908015982070110 0.8482670099091324
0.1517329900908677 0.3799017547285076 0.3908015982070110
0.6517329900908676 0.8799017547285076 0.8908015982070109
0.8482670099091324 0.8799017547285076 0.1091984017929890
0.3482670099091323 0.3799017547285076 0.6091984017929891
0.6517329900908676 0.1200982452714924 0.6091984017929891
0.1517329900908677 0.6200982452714924 0.1091984017929890
0.3482670099091323 0.6200982452714924 0.8908015982070109
0.8482670099091324 0.1200982452714924 0.3908015982070110
0.6091984017929891 0.8482670099091324 0.6200982452714924
0.1091984017929890 0.3482670099091323 0.1200982452714924
0.8908015982070109 0.1517329900908677 0.1200982452714924
0.3908015982070110 0.6517329900908676 0.6200982452714924
0.3908015982070110 0.3482670099091323 0.8799017547285076
0.8908015982070109 0.8482670099091324 0.3799017547285076
0.1091984017929890 0.6517329900908676 0.3799017547285076
0.6091984017929891 0.1517329900908677 0.8799017547285076
0.6200982452714924 0.6091984017929891 0.8482670099091324
0.1200982452714924 0.1091984017929890 0.3482670099091323
0.1200982452714924 0.8908015982070109 0.1517329900908677
0.6200982452714924 0.3908015982070110 0.6517329900908676
0.8799017547285076 0.3908015982070110 0.3482670099091323
0.3799017547285076 0.8908015982070109 0.8482670099091324
0.3799017547285076 0.1091984017929890 0.6517329900908676
0.8799017547285076 0.6091984017929891 0.1517329900908677
0.8482670099091324 0.6200982452714924 0.6091984017929891
0.3482670099091323 0.1200982452714924 0.1091984017929890
0.1517329900908677 0.1200982452714924 0.8908015982070109
0.6517329900908676 0.6200982452714924 0.3908015982070110
0.3482670099091323 0.8799017547285076 0.3908015982070110
0.8482670099091324 0.3799017547285076 0.8908015982070109
0.6517329900908676 0.3799017547285076 0.1091984017929890
0.1517329900908677 0.8799017547285076 0.6091984017929891
0.2500000000000000 0.7500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.2500000000000000
0.7500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.7500000000000000 0.2500000000000000 0.2500000000000000
0.2500000000000000 0.2500000000000000 0.7500000000000000
0.2500000000000000 0.7500000000000000 0.2500000000000000
0.9671562349282432 0.0000000000000000 0.2500000000000000
0.5328437650717568 0.0000000000000000 0.7500000000000000
0.0328437650717568 0.5000000000000000 0.2500000000000000
0.4671562349282433 0.5000000000000000 0.7500000000000000
0.2500000000000000 0.9671562349282432 -0.0000000000000000
0.7500000000000000 0.5328437650717568 -0.0000000000000000
0.2500000000000000 0.0328437650717568 0.5000000000000000
0.7500000000000000 0.4671562349282433 0.5000000000000000
0.0000000000000000 0.2500000000000000 0.9671562349282432
0.0000000000000000 0.7500000000000000 0.5328437650717568
0.5000000000000000 0.2500000000000000 0.0328437650717568
0.5000000000000000 0.7500000000000000 0.4671562349282433
0.0328437650717568 0.0000000000000000 0.7500000000000000
0.5328437650717568 0.5000000000000000 0.2500000000000000
0.4671562349282433 0.0000000000000000 0.2500000000000000
0.9671562349282432 0.5000000000000000 0.7500000000000000
0.7500000000000000 0.0328437650717568 -0.0000000000000000
0.2500000000000000 0.5328437650717568 0.5000000000000000
0.2500000000000000 0.4671562349282433 -0.0000000000000000
0.7500000000000000 0.9671562349282432 0.5000000000000000
0.0000000000000000 0.7500000000000000 0.0328437650717568
0.5000000000000000 0.2500000000000000 0.5328437650717568
0.0000000000000000 0.2500000000000000 0.4671562349282433
0.5000000000000000 0.7500000000000000 0.9671562349282432
0.2500000000000000 0.2500000000000000 0.2500000000000000
The error is :
running on 12 total cores
distrk: each k-point on 12 cores, 1 groups
distr: one band on 6 cores, 2 groups
using from now: INCAR
vasp.5.3.5 31Mar14 (build Dec 15 2015 14:02:22) complex
POSCAR found type information on POSCAR O Y Zr
POSCAR found : 3 types and 80 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.524021553910E+04 0.52402E+04 -0.32791E+05 17824 0.162E+03
DAV: 2 -0.321388495474E+03 -0.55616E+04 -0.53344E+04 20952 0.443E+02
DAV: 3 -0.827701420755E+03 -0.50631E+03 -0.50269E+03 21456 0.121E+02
DAV: 4 -0.871502056359E+03 -0.43801E+02 -0.43695E+02 29592 0.255E+01
DAV: 5 -0.874323531313E+03 -0.28215E+01 -0.28203E+01 24848 0.716E+00 0.664E+01
RMM: 6 -0.736580952066E+03 0.13774E+03 -0.86179E+02 18375 0.320E+01 0.223E+01
RMM: 7 -0.729876383311E+03 0.67046E+01 -0.33877E+01 26043 0.608E+00 0.145E+01
RMM: 8 -0.729523138103E+03 0.35325E+00 -0.21470E+01 20011 0.644E+00 0.517E+00
RMM: 9 -0.728796076587E+03 0.72706E+00 -0.87575E+00 22895 0.289E+00 0.195E+00
RMM: 10 -0.728814802647E+03 -0.18726E-01 -0.12053E+00 27893 0.908E-01 0.247E+00
RMM: 11 -0.728723327892E+03 0.91475E-01 -0.57464E-01 23059 0.744E-01 0.112E+00
RMM: 12 -0.728716218299E+03 0.71096E-02 -0.34494E-01 23329 0.570E-01 0.206E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 13 -0.728714951049E+03 0.12672E-02 -0.51117E-02 25447 0.170E-01 0.115E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 21
RMM: 14 -0.728716974470E+03 -0.20234E-02 -0.26274E-02 29727 0.978E-02 0.105E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 24
RMM: 15 -0.728718238769E+03 -0.12643E-02 -0.14878E-02 30563 0.689E-02 0.167E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 16 -0.728718918728E+03 -0.67996E-03 -0.92741E-03 24805 0.677E-02 0.880E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 17 -0.728719302215E+03 -0.38349E-03 -0.47961E-03 28992 0.429E-02 0.587E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 29
num prob num prob num prob num prob num prob num prob num prob num prob num prob WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
num prob WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 24
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 29
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 18 -0.728719563771E+03 -0.26156E-03 -0.30476E-03 22976 0.298E-02 0.643E-02
RMM: 19 -0.728719708678E+03 -0.14491E-03 -0.16851E-03 26022 0.270E-02 0.250E-02
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 20 -0.728719802345E+03 -0.93667E-04 -0.10769E-03 21819 0.181E-02 0.215E-02
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 21 -0.728719857182E+03 -0.54836E-04 -0.60763E-04 20598 0.148E-02 0.849E-03
RMM: 30 -0.728719944985E+03 -0.70643E-06 -0.91598E-06 11181 0.211E-03
1 F= -.72871994E+03 E0= -.72871994E+03 d E =-.728720E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.624E-01 g(S)= 0.595E-02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.683E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
I took the geometry from one of the published data and was optimising the geometry using IBROIN=2
please help