XDATCAR changes into unphysical values
Posted: Mon Sep 16, 2013 11:22 am
I am doing a simple ionic relaxation for SiC.
my POSCAR has somehow exact positions.
for INCAR:
ISMEAR = -1
SIGMA = 0.001
ISPIN = 1
ENCUT = 420.00 eV
ENAUG = 840.00 eV
NELM = 40
EDIFF = 1E-05
NSW = 10
ADDGRID = .TRUE.
IBRION = 1
ISIF = 3
EDIFFG = -1E-03
but after each ionic step I receive this error:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.129828706002E+04 0.12983E+04 -0.39023E+04 17072 0.226E+03
DAV: 2 0.244602139079E+03 -0.10537E+04 -0.99785E+03 11096 0.856E+02
DAV: 3 -0.328803301434E+02 -0.27748E+03 -0.27512E+03 13144 0.249E+02
DAV: 4 -0.586889148843E+02 -0.25809E+02 -0.25784E+02 13584 0.921E+01
DAV: 5 -0.604665811512E+02 -0.17777E+01 -0.17775E+01 14344 0.309E+01 0.157E+01
DAV: 6 -0.533393637525E+02 0.71272E+01 -0.77105E+00 16728 0.191E+01 0.583E+00
DAV: 7 -0.532262676304E+02 0.11310E+00 -0.14832E+00 14320 0.425E+00 0.326E+00
DAV: 8 -0.532189642026E+02 0.73034E-02 -0.11581E-01 15696 0.288E+00 0.554E-01
DAV: 9 -0.532109608027E+02 0.80034E-02 -0.12442E-02 15624 0.127E+00 0.921E-02
DAV: 10 -0.532115058272E+02 -0.54502E-03 -0.22443E-03 15320 0.215E-01 0.847E-02
DAV: 11 -0.532115310038E+02 -0.25177E-04 -0.21751E-04 12624 0.993E-02 0.124E-02
DAV: 12 -0.532115340379E+02 -0.30341E-05 -0.17904E-05 11056 0.301E-02
1 F= -.53211534E+02 E0= -.53211534E+02 d E =-.532115E+02
BRION: g(F)= 0.682E-03 g(S)= 0.200E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 15639
In the XDATCAR I noticed this strange values:(by strange I mean the lattice vectors has become 1/3!!!!)
PBE calculation of SiC primitive c
1
3.093313 0.000000 0.000000
-1.546657 2.678888 0.000000
0.000000 0.000000 10.131661
Si C
4 4
PBE calculation of SiC primitive c
1
1.132618 0.000000 0.000000
-0.566309 0.980876 0.000000
0.000000 0.000000 3.693102
Si C
4 4
Direct configuration= 1
0.00000000 0.00000000 0.00007817
0.33333333 0.66666667 0.24982966
0.66666667 0.33333333 0.50007817
0.33333333 0.66666667 0.74982966
0.00000000 0.00000000 0.18802582
0.33333333 0.66666667 0.43741162
0.66666667 0.33333333 0.68802582
0.33333333 0.66666667 0.93741162
my POSCAR has somehow exact positions.
for INCAR:
ISMEAR = -1
SIGMA = 0.001
ISPIN = 1
ENCUT = 420.00 eV
ENAUG = 840.00 eV
NELM = 40
EDIFF = 1E-05
NSW = 10
ADDGRID = .TRUE.
IBRION = 1
ISIF = 3
EDIFFG = -1E-03
but after each ionic step I receive this error:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.129828706002E+04 0.12983E+04 -0.39023E+04 17072 0.226E+03
DAV: 2 0.244602139079E+03 -0.10537E+04 -0.99785E+03 11096 0.856E+02
DAV: 3 -0.328803301434E+02 -0.27748E+03 -0.27512E+03 13144 0.249E+02
DAV: 4 -0.586889148843E+02 -0.25809E+02 -0.25784E+02 13584 0.921E+01
DAV: 5 -0.604665811512E+02 -0.17777E+01 -0.17775E+01 14344 0.309E+01 0.157E+01
DAV: 6 -0.533393637525E+02 0.71272E+01 -0.77105E+00 16728 0.191E+01 0.583E+00
DAV: 7 -0.532262676304E+02 0.11310E+00 -0.14832E+00 14320 0.425E+00 0.326E+00
DAV: 8 -0.532189642026E+02 0.73034E-02 -0.11581E-01 15696 0.288E+00 0.554E-01
DAV: 9 -0.532109608027E+02 0.80034E-02 -0.12442E-02 15624 0.127E+00 0.921E-02
DAV: 10 -0.532115058272E+02 -0.54502E-03 -0.22443E-03 15320 0.215E-01 0.847E-02
DAV: 11 -0.532115310038E+02 -0.25177E-04 -0.21751E-04 12624 0.993E-02 0.124E-02
DAV: 12 -0.532115340379E+02 -0.30341E-05 -0.17904E-05 11056 0.301E-02
1 F= -.53211534E+02 E0= -.53211534E+02 d E =-.532115E+02
BRION: g(F)= 0.682E-03 g(S)= 0.200E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 15639
In the XDATCAR I noticed this strange values:(by strange I mean the lattice vectors has become 1/3!!!!)
PBE calculation of SiC primitive c
1
3.093313 0.000000 0.000000
-1.546657 2.678888 0.000000
0.000000 0.000000 10.131661
Si C
4 4
PBE calculation of SiC primitive c
1
1.132618 0.000000 0.000000
-0.566309 0.980876 0.000000
0.000000 0.000000 3.693102
Si C
4 4
Direct configuration= 1
0.00000000 0.00000000 0.00007817
0.33333333 0.66666667 0.24982966
0.66666667 0.33333333 0.50007817
0.33333333 0.66666667 0.74982966
0.00000000 0.00000000 0.18802582
0.33333333 0.66666667 0.43741162
0.66666667 0.33333333 0.68802582
0.33333333 0.66666667 0.93741162