problem of calculating dielectric constant
Posted: Thu Jul 07, 2011 1:56 pm
Hi,
I tried to calculate dielectric constant of cubic HfO2 by setting LEPSILON= .TRUE. but failed. Could you please help to see what's going on?
Here is the output with error:
**********
running on 8 nodes
distr: one band on 1 nodes, 8 groups
vasp.5.2.11 10Dec10 complex
POSCAR found : 2 types and 12 ions
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 ...( 1 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.545168164272E+03 0.54517E+03 -0.49082E+04 2240 0.153E+03
DAV: 2 -0.110540692224E+03 -0.65571E+03 -0.63455E+03 2840 0.398E+02
DAV: 3 -0.143729140017E+03 -0.33188E+02 -0.33050E+02 2632 0.814E+01
DAV: 4 -0.144131565201E+03 -0.40243E+00 -0.40189E+00 2752 0.986E+00
DAV: 5 -0.144137354709E+03 -0.57895E-02 -0.57881E-02 2696 0.108E+00 0.262E+01
DAV: 6 -0.121411472331E+03 0.22726E+02 -0.11598E+02 2512 0.416E+01 0.795E+00
DAV: 7 -0.121225225210E+03 0.18625E+00 -0.48707E+00 2704 0.102E+01 0.445E+00
DAV: 8 -0.121075577776E+03 0.14965E+00 -0.43066E-01 2576 0.361E+00 0.788E-01
DAV: 9 -0.121079484501E+03 -0.39067E-02 -0.82600E-02 2840 0.105E+00 0.265E-01
DAV: 10 -0.121080083557E+03 -0.59906E-03 -0.28975E-02 2672 0.672E-01 0.148E-01
DAV: 11 -0.121079050812E+03 0.10327E-02 -0.46270E-03 2584 0.266E-01 0.336E-02
DAV: 12 -0.121079083261E+03 -0.32448E-04 -0.46219E-04 2848 0.872E-02 0.289E-02
DAV: 13 -0.121079066760E+03 0.16500E-04 -0.95629E-05 2664 0.382E-02 0.555E-03
DAV: 14 -0.121079067107E+03 -0.34652E-06 -0.89280E-06 2616 0.136E-02
1 F= -.12107907E+03 E0= -.12107907E+03 d E =-.339746E-22
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.121079067211E+03 -0.10400E-06 -0.32676E-06 2728 0.668E-03
DAV: 2 -0.121079067218E+03 -0.71759E-08 -0.71237E-08 2600 0.116E-03
DAV: 3 -0.121079067218E+03 -0.11732E-09 -0.11529E-09 1600 0.133E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.343661455019E+03 -0.34366E+03 0.27174E+03 3436 0.222E+02
RMM: 2 -0.342538101256E+03 0.11234E+01 -0.90789E+01 3886 0.302E+01
RMM: 3 -0.343240338460E+03 -0.70224E+00 -0.55283E+00 4261 0.436E+00
RMM: 4 -0.343247592673E+03 -0.72542E-02 -0.23520E-01 4459 0.768E-01
RMM: 5 -0.343247504409E+03 0.88265E-04 -0.12751E-02 4223 0.169E-01
RMM: 6 -0.343247646538E+03 -0.14213E-03 -0.14287E-03 3973 0.502E-02
RMM: 7 -0.343247647289E+03 -0.75124E-06 -0.46773E-04 3728 0.249E-02
RMM: 8 -0.343247648065E+03 -0.77543E-06 -0.41496E-04 3593 0.196E-02
RMM: 9 -0.343247647990E+03 0.74577E-07 -0.41175E-04 3285 0.188E-02
RMM: 10 -0.343247647695E+03 0.29530E-06 -0.40867E-04 3004 0.187E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.358622435181E+03 -0.35862E+03 0.27159E+03 3438 0.227E+02
RMM: 2 -0.357315755504E+03 0.13067E+01 -0.92680E+01 3896 0.309E+01
RMM: 3 -0.358177311242E+03 -0.86156E+00 -0.62000E+00 4292 0.463E+00
RMM: 4 -0.358203792526E+03 -0.26481E-01 -0.25271E-01 4510 0.810E-01
RMM: 5 -0.358205808164E+03 -0.20156E-02 -0.15259E-02 4256 0.186E-01
RMM: 6 -0.358206089201E+03 -0.28104E-03 -0.19253E-03 4019 0.557E-02
RMM: 7 -0.358206097242E+03 -0.80411E-05 -0.71253E-04 3723 0.274E-02
RMM: 8 -0.358206099071E+03 -0.18291E-05 -0.64625E-04 3635 0.219E-02
RMM: 9 -0.358206099268E+03 -0.19714E-06 -0.64374E-04 3355 0.209E-02
RMM: 10 -0.358206098823E+03 0.44518E-06 -0.63914E-04 3011 0.207E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.368786364866E+03 -0.36879E+03 0.27183E+03 3486 0.227E+02
RMM: 2 -0.370041776888E+03 -0.12554E+01 -0.97082E+01 3870 0.308E+01
RMM: 3 -0.371140973717E+03 -0.10992E+01 -0.77711E+00 4271 0.471E+00
RMM: 4 -0.371164172411E+03 -0.23199E-01 -0.34327E-01 4498 0.828E-01
RMM: 5 -0.371166529311E+03 -0.23569E-02 -0.18792E-02 4264 0.193E-01
RMM: 6 -0.371166805075E+03 -0.27576E-03 -0.18905E-03 4043 0.555E-02
RMM: 7 -0.371166814491E+03 -0.94159E-05 -0.71402E-04 3694 0.268E-02
RMM: 8 -0.371166818671E+03 -0.41801E-05 -0.66756E-04 3638 0.210E-02
RMM: 9 -0.371166818342E+03 0.32918E-06 -0.65725E-04 3397 0.198E-02
RMM: 10 -0.371166818941E+03 -0.59870E-06 -0.66289E-04 3019 0.196E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128122506227E+01 -0.12812E+01 -0.47784E+00 4332 0.468E+00
RMM: 2 -0.132926488067E+01 -0.48040E-01 -0.32273E-02 3806 0.597E-01
RMM: 3 -0.132980908252E+01 -0.54420E-03 -0.92037E-04 3905 0.550E-02
RMM: 4 -0.132982817876E+01 -0.19096E-04 -0.27095E-05 3443 0.814E-03
RMM: 5 -0.132982900918E+01 -0.83043E-06 -0.37840E-06 2843 0.237E-03
change of polarisation eV/A/(eV/A) component 1 : 2.660 -0.114 -0.137
dielectric tensor component 1 : 4.706 -0.159 -0.191
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154547016944E+01 -0.15455E+01 -0.62977E+00 4382 0.485E+00
RMM: 2 -0.159330410667E+01 -0.47834E-01 -0.41104E-02 3822 0.635E-01
RMM: 3 -0.159411944720E+01 -0.81534E-03 -0.15223E-03 3908 0.631E-02
RMM: 4 -0.159415912025E+01 -0.39673E-04 -0.42900E-05 3451 0.961E-03
RMM: 5 -0.159416067035E+01 -0.15501E-05 -0.72423E-06 2848 0.290E-03
RMM: 6 -0.159416077588E+01 -0.10553E-06 -0.49644E-06 2447 0.172E-03
change of polarisation eV/A/(eV/A) component 2 : -0.114 3.188 -0.220
dielectric tensor component 2 : -0.159 5.443 -0.306
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.173367948930E+01 -0.17337E+01 -0.74671E+00 4323 0.484E+00
RMM: 2 -0.178978890969E+01 -0.56109E-01 -0.47905E-02 3831 0.641E-01
RMM: 3 -0.179089737255E+01 -0.11085E-02 -0.21570E-03 3910 0.673E-02
RMM: 4 -0.179096231953E+01 -0.64947E-04 -0.53286E-05 3430 0.102E-02
RMM: 5 -0.179096445074E+01 -0.21312E-05 -0.88049E-06 2789 0.309E-03
RMM: 6 -0.179096461751E+01 -0.16677E-06 -0.50570E-06 2414 0.169E-03
change of polarisation eV/A/(eV/A) component 3 : -0.137 -0.220 3.582
dielectric tensor component 3 : -0.191 -0.306 5.992
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152010263765E+01 -0.15201E+01 -0.61808E+00 8696 0.479E+00
RMM: 2 -0.157078549385E+01 -0.50683E-01 -0.40527E-02 7617 0.625E-01 0.192E+00
RMM: 3 -0.154845052336E+01 0.22335E-01 -0.31308E-02 7298 0.774E-01 0.109E+00
RMM: 4 -0.159787190648E+01 -0.49421E-01 -0.36259E-02 7437 0.852E-01 0.187E-01
RMM: 5 -0.161338734777E+01 -0.15515E-01 -0.21083E-03 7293 0.210E-01 0.321E-02
RMM: 6 -0.161506963772E+01 -0.16823E-02 -0.84036E-05 7150 0.375E-02 0.129E-02
RMM: 7 -0.161563647051E+01 -0.56683E-03 -0.13798E-05 7512 0.144E-02 0.345E-03
RMM: 8 -0.161582804141E+01 -0.19157E-03 -0.54897E-06 7495 0.594E-03 0.820E-04
RMM: 9 -0.161584720156E+01 -0.19160E-04 -0.40714E-06 6998 0.214E-03 0.204E-04
RMM: 10 -0.161584780812E+01 -0.60656E-06 -0.38616E-06 4918 0.149E-03 0.296E-05
change of polarisation eV/A/(eV/A) component 1 : 3.050 -0.121 -0.193
dielectric tensor component 1 : 5.250 -0.169 -0.269
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file base/pls_base_orted_cmds.c at line 275
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file pls_tm_module.c at line 572
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file errmgr_hnp.c at line 90
mpiexec noticed that job rank 2 with PID 3359 on node s43-16 exited on signal 11 (Segmentation fault).
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file base/pls_base_orted_cmds.c at line 188
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file pls_tm_module.c at line 603
--------------------------------------------------------------------------
mpiexec was unable to cleanly terminate the daemons for this job. Returned value Timeout instead of ORTE_SUCCESS.
--------------------------------------------------------------------------
4 additional processes aborted (not shown)
[s43-16.local:03356] OOB: Connection to HNP lost
**********
here are INPUT files:
*****************
INCAR:
SYSTEM = HfO2
IBRION = 8
NELM = 200
NELMIN = 4
EDIFF = 1.0e-06
ENCUT = 500
ISTART = 0
ICHARG = 2
IALGO = 38
LREAL = .False.
ISMEAR = 0
SIGMA = 0.05
LEPSILON= .TRUE.
KPOINTS:
Automatic mesh
0
Monkhorst Pack
8 8 8
0. 0. 0.
POSCAR:
HfO2 bulk
1.00000000000000
5.0638519370101491 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.0638519370101491 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.0638519370101491
4 8
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.7500000000000000 0.2500000000000000
0.2500000000000000 0.7500000000000000 0.2500000000000000
0.2500000000000000 0.7500000000000000 0.7500000000000000
0.2500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
I tried to calculate dielectric constant of cubic HfO2 by setting LEPSILON= .TRUE. but failed. Could you please help to see what's going on?
Here is the output with error:
**********
running on 8 nodes
distr: one band on 1 nodes, 8 groups
vasp.5.2.11 10Dec10 complex
POSCAR found : 2 types and 12 ions
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 ...( 1 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.545168164272E+03 0.54517E+03 -0.49082E+04 2240 0.153E+03
DAV: 2 -0.110540692224E+03 -0.65571E+03 -0.63455E+03 2840 0.398E+02
DAV: 3 -0.143729140017E+03 -0.33188E+02 -0.33050E+02 2632 0.814E+01
DAV: 4 -0.144131565201E+03 -0.40243E+00 -0.40189E+00 2752 0.986E+00
DAV: 5 -0.144137354709E+03 -0.57895E-02 -0.57881E-02 2696 0.108E+00 0.262E+01
DAV: 6 -0.121411472331E+03 0.22726E+02 -0.11598E+02 2512 0.416E+01 0.795E+00
DAV: 7 -0.121225225210E+03 0.18625E+00 -0.48707E+00 2704 0.102E+01 0.445E+00
DAV: 8 -0.121075577776E+03 0.14965E+00 -0.43066E-01 2576 0.361E+00 0.788E-01
DAV: 9 -0.121079484501E+03 -0.39067E-02 -0.82600E-02 2840 0.105E+00 0.265E-01
DAV: 10 -0.121080083557E+03 -0.59906E-03 -0.28975E-02 2672 0.672E-01 0.148E-01
DAV: 11 -0.121079050812E+03 0.10327E-02 -0.46270E-03 2584 0.266E-01 0.336E-02
DAV: 12 -0.121079083261E+03 -0.32448E-04 -0.46219E-04 2848 0.872E-02 0.289E-02
DAV: 13 -0.121079066760E+03 0.16500E-04 -0.95629E-05 2664 0.382E-02 0.555E-03
DAV: 14 -0.121079067107E+03 -0.34652E-06 -0.89280E-06 2616 0.136E-02
1 F= -.12107907E+03 E0= -.12107907E+03 d E =-.339746E-22
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.121079067211E+03 -0.10400E-06 -0.32676E-06 2728 0.668E-03
DAV: 2 -0.121079067218E+03 -0.71759E-08 -0.71237E-08 2600 0.116E-03
DAV: 3 -0.121079067218E+03 -0.11732E-09 -0.11529E-09 1600 0.133E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.343661455019E+03 -0.34366E+03 0.27174E+03 3436 0.222E+02
RMM: 2 -0.342538101256E+03 0.11234E+01 -0.90789E+01 3886 0.302E+01
RMM: 3 -0.343240338460E+03 -0.70224E+00 -0.55283E+00 4261 0.436E+00
RMM: 4 -0.343247592673E+03 -0.72542E-02 -0.23520E-01 4459 0.768E-01
RMM: 5 -0.343247504409E+03 0.88265E-04 -0.12751E-02 4223 0.169E-01
RMM: 6 -0.343247646538E+03 -0.14213E-03 -0.14287E-03 3973 0.502E-02
RMM: 7 -0.343247647289E+03 -0.75124E-06 -0.46773E-04 3728 0.249E-02
RMM: 8 -0.343247648065E+03 -0.77543E-06 -0.41496E-04 3593 0.196E-02
RMM: 9 -0.343247647990E+03 0.74577E-07 -0.41175E-04 3285 0.188E-02
RMM: 10 -0.343247647695E+03 0.29530E-06 -0.40867E-04 3004 0.187E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.358622435181E+03 -0.35862E+03 0.27159E+03 3438 0.227E+02
RMM: 2 -0.357315755504E+03 0.13067E+01 -0.92680E+01 3896 0.309E+01
RMM: 3 -0.358177311242E+03 -0.86156E+00 -0.62000E+00 4292 0.463E+00
RMM: 4 -0.358203792526E+03 -0.26481E-01 -0.25271E-01 4510 0.810E-01
RMM: 5 -0.358205808164E+03 -0.20156E-02 -0.15259E-02 4256 0.186E-01
RMM: 6 -0.358206089201E+03 -0.28104E-03 -0.19253E-03 4019 0.557E-02
RMM: 7 -0.358206097242E+03 -0.80411E-05 -0.71253E-04 3723 0.274E-02
RMM: 8 -0.358206099071E+03 -0.18291E-05 -0.64625E-04 3635 0.219E-02
RMM: 9 -0.358206099268E+03 -0.19714E-06 -0.64374E-04 3355 0.209E-02
RMM: 10 -0.358206098823E+03 0.44518E-06 -0.63914E-04 3011 0.207E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.368786364866E+03 -0.36879E+03 0.27183E+03 3486 0.227E+02
RMM: 2 -0.370041776888E+03 -0.12554E+01 -0.97082E+01 3870 0.308E+01
RMM: 3 -0.371140973717E+03 -0.10992E+01 -0.77711E+00 4271 0.471E+00
RMM: 4 -0.371164172411E+03 -0.23199E-01 -0.34327E-01 4498 0.828E-01
RMM: 5 -0.371166529311E+03 -0.23569E-02 -0.18792E-02 4264 0.193E-01
RMM: 6 -0.371166805075E+03 -0.27576E-03 -0.18905E-03 4043 0.555E-02
RMM: 7 -0.371166814491E+03 -0.94159E-05 -0.71402E-04 3694 0.268E-02
RMM: 8 -0.371166818671E+03 -0.41801E-05 -0.66756E-04 3638 0.210E-02
RMM: 9 -0.371166818342E+03 0.32918E-06 -0.65725E-04 3397 0.198E-02
RMM: 10 -0.371166818941E+03 -0.59870E-06 -0.66289E-04 3019 0.196E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128122506227E+01 -0.12812E+01 -0.47784E+00 4332 0.468E+00
RMM: 2 -0.132926488067E+01 -0.48040E-01 -0.32273E-02 3806 0.597E-01
RMM: 3 -0.132980908252E+01 -0.54420E-03 -0.92037E-04 3905 0.550E-02
RMM: 4 -0.132982817876E+01 -0.19096E-04 -0.27095E-05 3443 0.814E-03
RMM: 5 -0.132982900918E+01 -0.83043E-06 -0.37840E-06 2843 0.237E-03
change of polarisation eV/A/(eV/A) component 1 : 2.660 -0.114 -0.137
dielectric tensor component 1 : 4.706 -0.159 -0.191
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154547016944E+01 -0.15455E+01 -0.62977E+00 4382 0.485E+00
RMM: 2 -0.159330410667E+01 -0.47834E-01 -0.41104E-02 3822 0.635E-01
RMM: 3 -0.159411944720E+01 -0.81534E-03 -0.15223E-03 3908 0.631E-02
RMM: 4 -0.159415912025E+01 -0.39673E-04 -0.42900E-05 3451 0.961E-03
RMM: 5 -0.159416067035E+01 -0.15501E-05 -0.72423E-06 2848 0.290E-03
RMM: 6 -0.159416077588E+01 -0.10553E-06 -0.49644E-06 2447 0.172E-03
change of polarisation eV/A/(eV/A) component 2 : -0.114 3.188 -0.220
dielectric tensor component 2 : -0.159 5.443 -0.306
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.173367948930E+01 -0.17337E+01 -0.74671E+00 4323 0.484E+00
RMM: 2 -0.178978890969E+01 -0.56109E-01 -0.47905E-02 3831 0.641E-01
RMM: 3 -0.179089737255E+01 -0.11085E-02 -0.21570E-03 3910 0.673E-02
RMM: 4 -0.179096231953E+01 -0.64947E-04 -0.53286E-05 3430 0.102E-02
RMM: 5 -0.179096445074E+01 -0.21312E-05 -0.88049E-06 2789 0.309E-03
RMM: 6 -0.179096461751E+01 -0.16677E-06 -0.50570E-06 2414 0.169E-03
change of polarisation eV/A/(eV/A) component 3 : -0.137 -0.220 3.582
dielectric tensor component 3 : -0.191 -0.306 5.992
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152010263765E+01 -0.15201E+01 -0.61808E+00 8696 0.479E+00
RMM: 2 -0.157078549385E+01 -0.50683E-01 -0.40527E-02 7617 0.625E-01 0.192E+00
RMM: 3 -0.154845052336E+01 0.22335E-01 -0.31308E-02 7298 0.774E-01 0.109E+00
RMM: 4 -0.159787190648E+01 -0.49421E-01 -0.36259E-02 7437 0.852E-01 0.187E-01
RMM: 5 -0.161338734777E+01 -0.15515E-01 -0.21083E-03 7293 0.210E-01 0.321E-02
RMM: 6 -0.161506963772E+01 -0.16823E-02 -0.84036E-05 7150 0.375E-02 0.129E-02
RMM: 7 -0.161563647051E+01 -0.56683E-03 -0.13798E-05 7512 0.144E-02 0.345E-03
RMM: 8 -0.161582804141E+01 -0.19157E-03 -0.54897E-06 7495 0.594E-03 0.820E-04
RMM: 9 -0.161584720156E+01 -0.19160E-04 -0.40714E-06 6998 0.214E-03 0.204E-04
RMM: 10 -0.161584780812E+01 -0.60656E-06 -0.38616E-06 4918 0.149E-03 0.296E-05
change of polarisation eV/A/(eV/A) component 1 : 3.050 -0.121 -0.193
dielectric tensor component 1 : 5.250 -0.169 -0.269
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file base/pls_base_orted_cmds.c at line 275
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file pls_tm_module.c at line 572
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file errmgr_hnp.c at line 90
mpiexec noticed that job rank 2 with PID 3359 on node s43-16 exited on signal 11 (Segmentation fault).
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file base/pls_base_orted_cmds.c at line 188
[s43-16.local:03355] [0,0,0] ORTE_ERROR_LOG: Timeout in file pls_tm_module.c at line 603
--------------------------------------------------------------------------
mpiexec was unable to cleanly terminate the daemons for this job. Returned value Timeout instead of ORTE_SUCCESS.
--------------------------------------------------------------------------
4 additional processes aborted (not shown)
[s43-16.local:03356] OOB: Connection to HNP lost
**********
here are INPUT files:
*****************
INCAR:
SYSTEM = HfO2
IBRION = 8
NELM = 200
NELMIN = 4
EDIFF = 1.0e-06
ENCUT = 500
ISTART = 0
ICHARG = 2
IALGO = 38
LREAL = .False.
ISMEAR = 0
SIGMA = 0.05
LEPSILON= .TRUE.
KPOINTS:
Automatic mesh
0
Monkhorst Pack
8 8 8
0. 0. 0.
POSCAR:
HfO2 bulk
1.00000000000000
5.0638519370101491 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.0638519370101491 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.0638519370101491
4 8
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.7500000000000000 0.2500000000000000
0.2500000000000000 0.7500000000000000 0.2500000000000000
0.2500000000000000 0.7500000000000000 0.7500000000000000
0.2500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.2500000000000000 0.7500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000