Hello,
I'm currently trying to optimize a small lithium crystal and other variants of the sort, and I keep running into this error shortly after the jobs are submitted. I have tried increasing & decreasing EDIFF, and I'm hesitant to alter the mixing parameters. Any help is greatly appreciated.
Call to ZHEGV error
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phillip_rotzell
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Call to ZHEGV error
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ferenc_karsai
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Re: Call to ZHEGV error
You did not send your POSCAR so I can't try the calculation.
You also did not set MAGMOM and MAGMOM=1 was assumed for all atoms, that is not so ideal.
Maybe first you should also try a non-spinpolarized calculation ISPIN=1 and then go to ISPIN=2 where you set appropriate MAGMOM values for each atoms.
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phillip_rotzell
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Re: Call to ZHEGV error
Apologies, here is my POSCAR.
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merzuk.kaltak
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Re: Call to ZHEGV error
Dear Phillip,
following INCAR converges successfully the "ferromagnetic" solution of your compound with vasp-6.5.1:
Code: Select all
SYSTEM=LiZnN_LiZNO2
ENCUT=500
ISMEAR=0
SIGMA=0.05
ISPIN=2
EDIFF=1E-6
ISYM=0
IBRION=2
POTIM=0.1
ISIF=3
NSW=500
EDIFFG=-1E-3
ALGO=Normal
LMAXMIX=4
LREAL=Auto ! faster for larger cells, suffices for relaxation typically
# crucial settings for magnetic systems
MAGMOM=8*0 20*2.0 61*0.0
# mix modestly, takes longer to converge, but more robust for magnetic systems
AMIX = 0.2
BMIX = 0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.8
BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions
With this setting, vasp relaxes the structure successfully and the OSZICAR of the first three ionic steps looks as follows.
Code: Select all
N E dE d eps ncg rms rms(c)
DAV: 1 0.300354798975E+04 0.30035E+04 -0.14706E+05 9600 0.169E+03
DAV: 2 0.414368673770E+03 -0.25892E+04 -0.24116E+04 9600 0.430E+02
DAV: 3 -0.107105057100E+03 -0.52147E+03 -0.48909E+03 10824 0.161E+02
DAV: 4 -0.172369020186E+03 -0.65264E+02 -0.64193E+02 11976 0.509E+01
DAV: 5 -0.176861573062E+03 -0.44926E+01 -0.44412E+01 16560 0.105E+01 0.711E+01
DAV: 6 -0.143501704581E+03 0.33360E+02 -0.51506E+01 15456 0.523E+01 0.197E+01
DAV: 7 -0.145011812733E+03 -0.15101E+01 -0.36663E+01 10872 0.114E+01 0.133E+01
DAV: 8 -0.144315171490E+03 0.69664E+00 -0.56989E+00 12432 0.735E+00 0.578E+00
DAV: 9 -0.143795051877E+03 0.52012E+00 -0.88585E-01 12720 0.255E+00 0.295E+00
DAV: 10 -0.143593979368E+03 0.20107E+00 -0.41517E-01 12552 0.198E+00 0.852E-01
DAV: 11 -0.143604622013E+03 -0.10643E-01 -0.12869E-01 10752 0.860E-01 0.590E-01
DAV: 12 -0.143604363175E+03 0.25884E-03 -0.10124E-02 14544 0.432E-01 0.273E-01
DAV: 13 -0.143605100154E+03 -0.73698E-03 -0.47115E-03 11736 0.489E-01 0.171E-01
DAV: 14 -0.143605039697E+03 0.60457E-04 -0.25059E-03 13560 0.284E-01 0.960E-02
DAV: 15 -0.143605123921E+03 -0.84224E-04 -0.77330E-04 10920 0.127E-01 0.598E-02
DAV: 16 -0.143605150056E+03 -0.26135E-04 -0.18113E-04 11280 0.760E-02 0.396E-02
DAV: 17 -0.143605167502E+03 -0.17446E-04 -0.58908E-05 10968 0.497E-02 0.201E-02
DAV: 18 -0.143605173457E+03 -0.59545E-05 -0.29899E-05 11376 0.388E-02 0.116E-02
DAV: 19 -0.143605172737E+03 0.72039E-06 -0.16301E-05 11304 0.262E-02 0.625E-03
DAV: 20 -0.143605172058E+03 0.67897E-06 -0.63419E-06 10920 0.141E-02
1 F= -.14360517E+03 E0= -.14360032E+03 d E =-.143605E+03 mag= -0.0001
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159478026282E+03 -0.15873E+02 -0.16695E+02 12000 0.504E+01 0.249E+01
DAV: 2 -0.151844234689E+03 0.76338E+01 -0.21407E+01 12864 0.236E+01 0.136E+01
DAV: 3 -0.149273915776E+03 0.25703E+01 -0.79258E+00 13560 0.149E+01 0.663E+00
DAV: 4 -0.148749670708E+03 0.52425E+00 -0.11615E+00 13536 0.361E+00 0.316E+00
DAV: 5 -0.148612917982E+03 0.13675E+00 -0.27330E-01 12480 0.161E+00 0.881E-01
DAV: 6 -0.148596729646E+03 0.16188E-01 -0.37494E-02 12360 0.659E-01 0.306E-01
DAV: 7 -0.148595826698E+03 0.90295E-03 -0.60439E-03 11136 0.238E-01 0.176E-01
DAV: 8 -0.148595947639E+03 -0.12094E-03 -0.11028E-03 15552 0.165E-01 0.101E-01
DAV: 9 -0.148596019229E+03 -0.71589E-04 -0.44822E-04 13248 0.165E-01 0.515E-02
DAV: 10 -0.148596018469E+03 0.76021E-06 -0.26061E-04 12768 0.105E-01 0.235E-02
DAV: 11 -0.148596016111E+03 0.23572E-05 -0.90346E-05 10872 0.515E-02 0.183E-02
DAV: 12 -0.148596012837E+03 0.32746E-05 -0.15684E-05 11664 0.235E-02 0.131E-02
DAV: 13 -0.148596009904E+03 0.29323E-05 -0.85717E-06 10896 0.160E-02 0.520E-03
DAV: 14 -0.148596009809E+03 0.95737E-07 -0.22864E-06 6768 0.117E-02
2 F= -.14859601E+03 E0= -.14859224E+03 d E =-.499084E+01 mag= 0.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.285379106804E+03 -0.13678E+03 -0.14949E+03 11856 0.148E+02 0.969E+01
DAV: 2 -0.181658218337E+03 0.10372E+03 -0.41028E+02 12384 0.128E+02 0.377E+01
DAV: 3 -0.171147150840E+03 0.10511E+02 -0.70574E+01 11616 0.436E+01 0.248E+01
DAV: 4 -0.164579842024E+03 0.65673E+01 -0.11790E+01 11232 0.102E+01 0.146E+01
DAV: 5 -0.161469302650E+03 0.31105E+01 -0.18318E+00 13776 0.890E+00 0.576E+00
DAV: 6 -0.160996766091E+03 0.47254E+00 -0.13700E+00 12528 0.431E+00 0.177E+00
DAV: 7 -0.160985418586E+03 0.11348E-01 -0.58391E-01 11376 0.489E+00 0.952E-01
DAV: 8 -0.160989618917E+03 -0.42003E-02 -0.62372E-02 11280 0.104E+00 0.757E-01
DAV: 9 -0.160988879782E+03 0.73913E-03 -0.86220E-03 13392 0.538E-01 0.429E-01
DAV: 10 -0.160989809478E+03 -0.92970E-03 -0.46518E-03 13872 0.452E-01 0.137E-01
DAV: 11 -0.160989764334E+03 0.45144E-04 -0.18658E-03 12864 0.287E-01 0.940E-02
DAV: 12 -0.160989676750E+03 0.87584E-04 -0.53955E-04 13440 0.167E-01 0.680E-02
DAV: 13 -0.160989664394E+03 0.12356E-04 -0.32766E-04 11184 0.821E-02 0.519E-02
DAV: 14 -0.160989658954E+03 0.54404E-05 -0.70815E-05 12048 0.667E-02 0.370E-02
DAV: 15 -0.160989651769E+03 0.71848E-05 -0.20816E-05 11616 0.312E-02 0.243E-02
DAV: 16 -0.160989648381E+03 0.33879E-05 -0.13036E-05 12096 0.249E-02 0.141E-02
DAV: 17 -0.160989647011E+03 0.13697E-05 -0.22867E-06 7872 0.121E-02 0.861E-03
DAV: 18 -0.160989646756E+03 0.25482E-06 -0.14692E-06 6864 0.680E-03
3 F= -.16098965E+03 E0= -.16098589E+03 d E =-.173845E+02 mag= 0.0000
N E dE d eps ncg rms rms(c)