BN test

[cra@hannelore]-[14:09:53 Feb10] /tmp/green
 $ ls
CHG      DOSCAR    INCAR            kappastart  OUTCAR  POTCAR            vasprun.xml
CHGCAR   EIGENVAL  infile.ssposcar  KPOINTS     PCDAT   slurm-861063.out  WAVECAR
CONTCAR  IBZKPT    infile.ucposcar  OSZICAR     POSCAR  ucposcar.hcp      XDATCAR
[cra@hannelore]-[14:10:00 Feb10] /tmp/green
 $ process_outcar_5.3.py OUTCAR 
posfile:    infile.positions
forcefile:  infile.forces
statfile:   infile.stat
metafile:   infile.meta
lattice from infile.ssposcar:
[[  8.62545936  -4.97991128   0.        ]
 [  0.           9.95982257   0.        ]
 [  0.           0.          12.98247682]]
reciprocal lattice:
[[ 0.11593585  0.          0.        ]
 [ 0.05796793  0.1004034  -0.        ]
 [-0.          0.          0.0770269 ]]
NIONS:  128
POTIM:  0.5
TEBEG:  293.0
ISMEAR:  -1
SIGMA:  0.03
OUTCAR: 0 steps read
[cra@hannelore]-[14:10:05 Feb10] /tmp/green
 $ tail OSZICAR 
DAV:   6    -0.123035706040E+04    0.24600E-07   -0.41697E-08   660   0.340E-04
  999 T=   229. E= -.12295592E+04 F= -.12303571E+04 E0= -.12303571E+04  EK= 0.37524E+01 SP= -.30E+01 SK= 0.53E-01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.123025473050E+04    0.10233E+00   -0.13460E-04  1844   0.562E-01    0.688E-03
DAV:   2    -0.123025477426E+04   -0.43756E-04   -0.44929E-04  1292   0.219E-02    0.575E-03
DAV:   3    -0.123025477385E+04    0.40377E-06   -0.26609E-06  1228   0.228E-03    0.402E-03
DAV:   4    -0.123025477344E+04    0.41502E-06   -0.57098E-07   784   0.137E-03    0.167E-03
DAV:   5    -0.123025477339E+04    0.54624E-07   -0.20928E-07   704   0.645E-04    0.856E-04
DAV:   6    -0.123025477337E+04    0.19252E-07   -0.35561E-08   668   0.328E-04
 1000 T=   228. E= -.12295592E+04 F= -.12302548E+04 E0= -.12302548E+04  EK= 0.37478E+01 SP= -.31E+01 SK= 0.80E-01
[cra@hannelore]-[14:10:12 Feb10] /tmp/green
 $ head infile.ucposcar 
B N
1.0
        2.5039899349         0.0000000000         0.0000000000
       -1.2519949675         2.1685188945         0.0000000000
        0.0000000000         0.0000000000         6.6612000465
    B    N
    2    2
Direct
     0.333333343         0.666666687         0.250000000
     0.666666627         0.333333313         0.750000000
[cra@hannelore]-[14:10:28 Feb10] /tmp/green
 $ head infile.ssposcar 
h-BN 4x4x2 supercell
 1.0000000000000000
     8.6254593593898345   -4.9799112830278949    0.0000000000000000
     0.0000000000000000    9.9598225660557897    0.0000000000000000
     0.0000000000000000    0.0000000000000000   12.9824768213821340
  64  64
Direct
  0.0833333333333339  0.1666666666666661  0.1250000000000000
  0.4166666666666661  0.8333333333333338  0.3750000000000000
  0.3333333333333339  0.9166666666666661  0.1250000000000000
[cra@hannelore]-[14:10:33 Feb10] /tmp/green
 $