VASP 5.2.8 slab claculation terminates after 1st ionic loop
Posted: Wed Jul 27, 2011 12:09 pm
I am running a very basic GGA-PBE calculation of a 6-layer Al slab using VASP 5.2.8. For some reason VASP terminates after the 1st ionic loop without showing any message. This issue happens for both serial and parallel calculations. Please let me know how I can make VASP run until convergence is achieved. I tried changing the kmesh and ALGO, AMIX, BMIX, AMIX_MAG, BMIX_MAG, PREC in the INCAR; all did not work to change the situation.
The following is the stdout, INCAR, POSCAR, KPOINTS of the calculation.
stdout
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR Al
POSCAR found : 1 types and 6 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 )
reading WAVECAR
WARNING: chargedensity file is incomplete
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.278675309745E+02 0.27868E+02 -0.48308E+03 1792 0.360E+02
DAV: 2 -0.202911919511E+02 -0.48159E+02 -0.45430E+02 2344 0.756E+01
DAV: 3 -0.223057656649E+02 -0.20146E+01 -0.19717E+01 2360 0.136E+01
DAV: 4 -0.224157852795E+02 -0.11002E+00 -0.11000E+00 2632 0.347E+00
DAV: 5 -0.224177256179E+02 -0.19403E-02 -0.19403E-02 2520 0.427E-01 0.273E+00
RMM: 6 -0.261702974196E+02 -0.37526E+01 -0.19680E-01 2307 0.784E-01 0.494E+00
RMM: 7 -0.218756346903E+02 0.42947E+01 -0.50780E-02 2028 0.393E-01 0.178E+00
RMM: 8 -0.217895720655E+02 0.86063E-01 -0.23977E-02 2181 0.307E-01 0.112E+00
RMM: 9 -0.217644034096E+02 0.25169E-01 -0.21908E-02 2185 0.355E-01 0.379E-01
RMM: 10 -0.217546892959E+02 0.97141E-02 -0.51617E-03 2078 0.150E-01 0.122E-01
RMM: 11 -0.217534904874E+02 0.11988E-02 -0.49046E-04 2293 0.503E-02 0.563E-02
RMM: 12 -0.217532572295E+02 0.23326E-03 -0.29839E-04 2169 0.362E-02 0.158E-02
RMM: 13 -0.217532630101E+02 -0.57807E-05 -0.19634E-05 2332 0.131E-02 0.114E-02
RMM: 14 -0.217532497816E+02 0.13229E-04 -0.54519E-06 2139 0.711E-03 0.255E-03
RMM: 15 -0.217532503557E+02 -0.57406E-06 -0.57115E-07 1870 0.302E-03
1 F= -.21753250E+02 E0= -.21753197E+02 d E =-.159884E-03 mag= 0.0000
(this is the end of stdout)
INCAR
MAGMOM=1000*0
PREC = Normal # Accurate for phonon calculations
ISIF = 2 # usually 3 or 0, 2 for surface
IBRION = 3 #
NSW = 51 # number of ionic steps, use odd #
ALGO = Fast # Go to Normal or Very Fast
NELM = 40 # max electronic steps, def 60
NELMIN = 2 #
ENCUT = 450 # Use 1.5 x ENMAX
EDIFF = 1.0e-06 #
EDIFFG = -0.02 #
ISPIN = 2 #
ISYM = 2 # d
ISMEAR = 1 #
SIGMA = 0.1 #
LREAL = F #
ICHARG = 1 #
LORBIT = 0 #
LMAXMIX=4 #4 for d-elements
#Modifications
NBANDS=30
AMIX=0.2
BMIX=0.001
AMIX_MAG=0.8
BMIX_MAG=0.001
POSCAR
Al
1.000000
2.02019439242411 -2.02019439242411 0.00000000000000
0.00000000000000 2.02019439242411 -2.02019439242411
20.20194392424115 20.20194392424115 20.20194392424115
Al
6
Direct
0.00000000000000 0.00000000000000 0.1 Al
0.33333333333333 0.66666666666667 0.16666666666667 Al
0.66666666666667 0.33333333333333 0.23333333333333 Al
0.00000000000000 0.00000000000000 0.3 Al
0.33333333333333 0.66666666666667 0.36666666666667 Al
0.66666666666667 0.33333333333333 0.43333333333333 Al
KPOINTS
K
0
G
10 10 1
0 0 0
The following is the stdout, INCAR, POSCAR, KPOINTS of the calculation.
stdout
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR Al
POSCAR found : 1 types and 6 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 )
reading WAVECAR
WARNING: chargedensity file is incomplete
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.278675309745E+02 0.27868E+02 -0.48308E+03 1792 0.360E+02
DAV: 2 -0.202911919511E+02 -0.48159E+02 -0.45430E+02 2344 0.756E+01
DAV: 3 -0.223057656649E+02 -0.20146E+01 -0.19717E+01 2360 0.136E+01
DAV: 4 -0.224157852795E+02 -0.11002E+00 -0.11000E+00 2632 0.347E+00
DAV: 5 -0.224177256179E+02 -0.19403E-02 -0.19403E-02 2520 0.427E-01 0.273E+00
RMM: 6 -0.261702974196E+02 -0.37526E+01 -0.19680E-01 2307 0.784E-01 0.494E+00
RMM: 7 -0.218756346903E+02 0.42947E+01 -0.50780E-02 2028 0.393E-01 0.178E+00
RMM: 8 -0.217895720655E+02 0.86063E-01 -0.23977E-02 2181 0.307E-01 0.112E+00
RMM: 9 -0.217644034096E+02 0.25169E-01 -0.21908E-02 2185 0.355E-01 0.379E-01
RMM: 10 -0.217546892959E+02 0.97141E-02 -0.51617E-03 2078 0.150E-01 0.122E-01
RMM: 11 -0.217534904874E+02 0.11988E-02 -0.49046E-04 2293 0.503E-02 0.563E-02
RMM: 12 -0.217532572295E+02 0.23326E-03 -0.29839E-04 2169 0.362E-02 0.158E-02
RMM: 13 -0.217532630101E+02 -0.57807E-05 -0.19634E-05 2332 0.131E-02 0.114E-02
RMM: 14 -0.217532497816E+02 0.13229E-04 -0.54519E-06 2139 0.711E-03 0.255E-03
RMM: 15 -0.217532503557E+02 -0.57406E-06 -0.57115E-07 1870 0.302E-03
1 F= -.21753250E+02 E0= -.21753197E+02 d E =-.159884E-03 mag= 0.0000
(this is the end of stdout)
INCAR
MAGMOM=1000*0
PREC = Normal # Accurate for phonon calculations
ISIF = 2 # usually 3 or 0, 2 for surface
IBRION = 3 #
NSW = 51 # number of ionic steps, use odd #
ALGO = Fast # Go to Normal or Very Fast
NELM = 40 # max electronic steps, def 60
NELMIN = 2 #
ENCUT = 450 # Use 1.5 x ENMAX
EDIFF = 1.0e-06 #
EDIFFG = -0.02 #
ISPIN = 2 #
ISYM = 2 # d
ISMEAR = 1 #
SIGMA = 0.1 #
LREAL = F #
ICHARG = 1 #
LORBIT = 0 #
LMAXMIX=4 #4 for d-elements
#Modifications
NBANDS=30
AMIX=0.2
BMIX=0.001
AMIX_MAG=0.8
BMIX_MAG=0.001
POSCAR
Al
1.000000
2.02019439242411 -2.02019439242411 0.00000000000000
0.00000000000000 2.02019439242411 -2.02019439242411
20.20194392424115 20.20194392424115 20.20194392424115
Al
6
Direct
0.00000000000000 0.00000000000000 0.1 Al
0.33333333333333 0.66666666666667 0.16666666666667 Al
0.66666666666667 0.33333333333333 0.23333333333333 Al
0.00000000000000 0.00000000000000 0.3 Al
0.33333333333333 0.66666666666667 0.36666666666667 Al
0.66666666666667 0.33333333333333 0.43333333333333 Al
KPOINTS
K
0
G
10 10 1
0 0 0