VASP (relaxation)

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■ INCAR
-----
#ALGO = Fast
#PREC = Accurate

#spin 2, nonspin 1
#ISPIN = 2

# energy cutoff
ENCUT = 500

#SCF
#ISMEAR = -5
#SIGMA = 0.2
ISMEAR = 0
SIGMA = 0.1
# IBRION, 1= RMM-DIIS  quasi-Newton, 2=conjugate-gradient=CG

#SCF OPTIMIZATION
IBRION = 1
ISIF = 3
NSW = 40

#DOS
#ISMEAR = -5
#NSW = 0
#IBRION = -1
#ICHARG = 11
#LORBIT = 11

##DOS range eV, same energy step as WIEN2k DOS
#EMIN = -10.0
#EMAX = 17.0
#NEDOS = 1001

#band dispersion
#ICHARG=11
#ISMEAR = 0
#LORBIT=11
-----
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■ POSCAR (initial position)
-----
Generated by cif2cell 1.2.10.
 1.0
  8.153180000000001   0.000000000000000   0.000000000000000
  4.076590000000000   7.060861001627210   0.000000000000000
  4.076590000000000   2.353620333875737   6.657043593688318
  Al   V  Fe  Ta
   8   7  16   1
Direct
  0.250000000000000   0.250000000000000   0.250000000000000
  0.250000000000000   0.750000000000000   0.750000000000000
  0.250000000000000   0.250000000000000   0.750000000000000
  0.750000000000000   0.750000000000000   0.250000000000000
  0.750000000000000   0.250000000000000   0.250000000000000
  0.750000000000000   0.750000000000000   0.750000000000000
  0.750000000000000   0.250000000000000   0.750000000000000
  0.250000000000000   0.750000000000000   0.250000000000000
  0.000000000000000   0.000000000000000   0.000000000000000
  0.000000000000000   0.500000000000000   0.500000000000000
  0.000000000000000   0.000000000000000   0.500000000000000
  0.500000000000000   0.500000000000000   0.000000000000000
  0.500000000000000   0.000000000000000   0.000000000000000
  0.500000000000000   0.000000000000000   0.500000000000000
  0.000000000000000   0.500000000000000   0.000000000000000
  0.125000000000000   0.125000000000000   0.125000000000000
  0.375000000000000   0.375000000000000   0.375000000000000
  0.125000000000000   0.625000000000000   0.625000000000000
  0.125000000000000   0.125000000000000   0.625000000000000
  0.625000000000000   0.625000000000000   0.125000000000000
  0.625000000000000   0.125000000000000   0.125000000000000
  0.625000000000000   0.625000000000000   0.625000000000000
  0.625000000000000   0.125000000000000   0.625000000000000
  0.125000000000000   0.625000000000000   0.125000000000000
  0.375000000000000   0.875000000000000   0.875000000000000
  0.375000000000000   0.375000000000000   0.875000000000000
  0.875000000000000   0.875000000000000   0.375000000000000
  0.875000000000000   0.375000000000000   0.375000000000000
  0.875000000000000   0.875000000000000   0.875000000000000
  0.875000000000000   0.375000000000000   0.875000000000000
  0.375000000000000   0.875000000000000   0.375000000000000
  0.500000000000000   0.500000000000000   0.500000000000000
-----
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■ CONTCAR (relaxed position)
Intel(R) Core(TM) i7-4770
mpirun -np 4 /home/wien2k2/vasp/vasp.5.3/vasp
Elapsed time (sec):      344.386
Maximum memory used (kb):       88632.
-----
Generated by cif2cell 1.2.10.  :
   1.00000000000000     
     8.0930599446583127   -0.0000000000000000   -0.0000000000000000
     4.0465299723291563    7.0087955064243790   -0.0000000000000000
     4.0465299723291563    2.3362651688081266    6.6079557740566415
   Al   V    Fe   Ta
     8     7    16     1
Direct
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.2483065560736736  0.7516934439263265  0.7516934439263265
  0.2483065560736736  0.2483065560736736  0.7516934439263265
  0.7516934439263265  0.7516934439263265  0.2483065560736736
  0.7516934439263265  0.2483065560736736  0.2483065560736736
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.7516934439263265  0.2483065560736736  0.7516934439263265
  0.2483065560736736  0.7516934439263265  0.2483065560736736
  0.0000000000000000  0.0000000000000000 -0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.0000000000000000  0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000 -0.0000000000000000
  0.5000000000000000  0.0000000000000000 -0.0000000000000000
  0.5000000000000000  0.0000000000000000  0.5000000000000000
  0.0000000000000000  0.5000000000000000 -0.0000000000000000
  0.1250768707321118  0.1250768707321118  0.1250768707321118
  0.3729087037334073  0.3729087037334073  0.3729087037334073
  0.1187261112002219  0.6270912962665928  0.6270912962665928
  0.1250768707321118  0.1250768707321118  0.6247693878036648
  0.6270912962665928  0.6270912962665928  0.1187261112002220
  0.6247693878036648  0.1250768707321118  0.1250768707321118
  0.6270912962665928  0.6270912962665928  0.6270912962665928
  0.6270912962665928  0.1187261112002220  0.6270912962665928
  0.1250768707321118  0.6247693878036648  0.1250768707321118
  0.3752306121963353  0.8749231292678883  0.8749231292678883
  0.3729087037334073  0.3729087037334073  0.8812738887997783
  0.8749231292678883  0.8749231292678883  0.3752306121963353
  0.8812738887997783  0.3729087037334073  0.3729087037334073
  0.8749231292678883  0.8749231292678883  0.8749231292678883
  0.8749231292678883  0.3752306121963353  0.8749231292678883
  0.3729087037334073  0.8812738887997783  0.3729087037334073
  0.5000000000000000  0.5000000000000000  0.5000000000000000
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
-----
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