Problem on Fe slab (15 layers) calculation
Posted: Fri Mar 28, 2008 5:51 pm
I have a problem to run vasp for Fe slab 15 layers. I could successfully run 5 and 11 layers. Attached below are my POSCAR, INCAR, and the beginning of failed vasp log file. I appreciate if anyone could help me out. Thank you very much.
Tak
POSCAR:
bcc Fe
2.866
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 22.0
15
Cartesian
0.0 0.0 0.0
0.5 0.5 0.5
0.0 0.0 1.0
0.5 0.5 1.5
0.0 0.0 2.0
0.5 0.5 2.5
0.0 0.0 3.0
0.5 0.5 3.5
0.0 0.0 4.0
0.5 0.5 4.5
0.0 0.0 5.0
0.5 0.5 5.5
0.0 0.0 6.0
0.5 0.5 6.5
0.0 0.0 7.0
INCAR:
SYSTEM = Fe bcc(100)
ISTART = 0
ISMEAR = 2
SIGMA = 0.2
ENCUT = 350
ISPIN = 2
MAGMOM = 15*3
IBRION = 2
ISIF = 3
NSW = 15
EDIFF = 1.0E-05
Beginning of output
N E dE d eps ncg rms rms(c)
DAV: 1 0.802423707316E+03 0.80242E+03 -0.39552E+04 7008 0.965E+02
DAV: 2 -0.623663566906E+02 -0.86479E+03 -0.79773E+03 7000 0.256E+02
DAV: 3 -0.133579309957E+03 -0.71213E+02 -0.65342E+02 7352 0.108E+02
DAV: 4 -0.135349855661E+03 -0.17705E+01 -0.17579E+01 7544 0.204E+01
DAV: 5 -0.135372496884E+03 -0.22641E-01 -0.22637E-01 7768 0.185E+00 0.310E+01
DAV: 6 -0.566255213600E+03 -0.43088E+03 -0.12569E+03 13360 0.288E+02 0.125E+02
DAV: 7 -0.113645523331E+03 0.45261E+03 -0.33052E+03 12032 0.129E+02 0.698E+01
DAV: 8 -0.133438739209E+03 -0.19793E+02 -0.31420E+02 7576 0.135E+02 0.651E+01
DAV: 9 -0.174335823759E+03 -0.40897E+02 -0.98040E+01 9472 0.106E+02 0.812E+01
DAV: 10 -0.215001617334E+03 -0.40666E+02 -0.12251E+02 9224 0.515E+01 0.836E+01
DAV: 11 -0.177780928289E+03 0.37221E+02 -0.85710E+01 9056 0.370E+01 0.771E+01
DAV: 12 -0.184860952607E+03 -0.70800E+01 -0.89813E+00 8712 0.109E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 120.00091 new 120.02938
0.797E+01
DAV: 13 -0.157103345513E+03 0.27758E+02 -0.67341E+00 10456 0.222E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 120.02938 new 120.13056
0.746E+01
DAV: 14 -0.114396408135E+03 0.42707E+02 -0.51936E+01 11248 0.503E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 120.13056 new 120.42305
0.377E+01
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.451855513217620E-006
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.451855513217620E-006
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.451855513217620E-006
Tak
POSCAR:
bcc Fe
2.866
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 22.0
15
Cartesian
0.0 0.0 0.0
0.5 0.5 0.5
0.0 0.0 1.0
0.5 0.5 1.5
0.0 0.0 2.0
0.5 0.5 2.5
0.0 0.0 3.0
0.5 0.5 3.5
0.0 0.0 4.0
0.5 0.5 4.5
0.0 0.0 5.0
0.5 0.5 5.5
0.0 0.0 6.0
0.5 0.5 6.5
0.0 0.0 7.0
INCAR:
SYSTEM = Fe bcc(100)
ISTART = 0
ISMEAR = 2
SIGMA = 0.2
ENCUT = 350
ISPIN = 2
MAGMOM = 15*3
IBRION = 2
ISIF = 3
NSW = 15
EDIFF = 1.0E-05
Beginning of output
N E dE d eps ncg rms rms(c)
DAV: 1 0.802423707316E+03 0.80242E+03 -0.39552E+04 7008 0.965E+02
DAV: 2 -0.623663566906E+02 -0.86479E+03 -0.79773E+03 7000 0.256E+02
DAV: 3 -0.133579309957E+03 -0.71213E+02 -0.65342E+02 7352 0.108E+02
DAV: 4 -0.135349855661E+03 -0.17705E+01 -0.17579E+01 7544 0.204E+01
DAV: 5 -0.135372496884E+03 -0.22641E-01 -0.22637E-01 7768 0.185E+00 0.310E+01
DAV: 6 -0.566255213600E+03 -0.43088E+03 -0.12569E+03 13360 0.288E+02 0.125E+02
DAV: 7 -0.113645523331E+03 0.45261E+03 -0.33052E+03 12032 0.129E+02 0.698E+01
DAV: 8 -0.133438739209E+03 -0.19793E+02 -0.31420E+02 7576 0.135E+02 0.651E+01
DAV: 9 -0.174335823759E+03 -0.40897E+02 -0.98040E+01 9472 0.106E+02 0.812E+01
DAV: 10 -0.215001617334E+03 -0.40666E+02 -0.12251E+02 9224 0.515E+01 0.836E+01
DAV: 11 -0.177780928289E+03 0.37221E+02 -0.85710E+01 9056 0.370E+01 0.771E+01
DAV: 12 -0.184860952607E+03 -0.70800E+01 -0.89813E+00 8712 0.109E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 120.00091 new 120.02938
0.797E+01
DAV: 13 -0.157103345513E+03 0.27758E+02 -0.67341E+00 10456 0.222E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 120.02938 new 120.13056
0.746E+01
DAV: 14 -0.114396408135E+03 0.42707E+02 -0.51936E+01 11248 0.503E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 120.13056 new 120.42305
0.377E+01
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.451855513217620E-006
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.451855513217620E-006
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.451855513217620E-006