Dear all,

I'm trying to perform a DFT simulation using WIEN 14.2 on a computer
provided with a GPU NVIDIA corporations GF119 /GT 610 and 8 CPUs of 1.2GHz.
The operation system used is Ubuntu 12.04 and the compiler is gfortran
12.04.


My problem appears when I'm trying to run init_lapw. The crystalline
structure bellow to 166 R-3m space grop, that involves it has 22
non-equivalent atoms. Applying the symmetry conditions we obtain a unit
cell of 776 atoms, because they have x12 multiplicity.


.struct  file

R   LATTICE,NONEQUIV.ATOMS  22  166 R-3m

MODE OF CALC=RELA unit=bohr

 15.858475 15.858475 19.422585 90.000000 90.000000 90.000000

ATOM  -1: X=0.24070001 Y=0.00850000 Z=0.37290000

          MULT=12          ISPLIT=15

      -1: X=0.75929999 Y=0.99150000 Z=0.62710000

      -1: X=0.00850000 Y=0.37290000 Z=0.24070001

      -1: X=0.99150000 Y=0.62710000 Z=0.75929999

      -1: X=0.24070001 Y=0.37290000 Z=0.00850000

      -1: X=0.75929999 Y=0.62710000 Z=0.99150000

      -1: X=0.37290000 Y=0.24070001 Z=0.00850000

      -1: X=0.62710000 Y=0.75929999 Z=0.99150000

      -1: X=0.37290000 Y=0.00850000 Z=0.24070001

      -1: X=0.62710000 Y=0.99150000 Z=0.75929999

      -1: X=0.00850000 Y=0.24070001 Z=0.37290000

      -1: X=0.99150000 Y=0.75929999 Z=0.62710000

O          NPT=  781  R0=.000100000 RMT=   0.02      Z:   8.00000

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM  -2: X=0.24330001 Y=0.00980000 Z=0.25440000

          MULT=12          ISPLIT=15

      -2: X=0.75669999 Y=0.99020000 Z=0.74560000

      -2: X=0.00980000 Y=0.25440000 Z=0.24330001

      -2: X=0.99020000 Y=0.74560000 Z=0.75669999

      -2: X=0.24330001 Y=0.25440000 Z=0.00980000

      -2: X=0.75669999 Y=0.74560000 Z=0.99020000

      -2: X=0.25440000 Y=0.24330001 Z=0.00980000

      -2: X=0.74560000 Y=0.75669999 Z=0.99020000

      -2: X=0.25440000 Y=0.00980000 Z=0.24330001

      -2: X=0.74560000 Y=0.99020000 Z=0.75669999

      -2: X=0.00980000 Y=0.24330001 Z=0.25440000

      -2: X=0.99020000 Y=0.75669999 Z=0.74560000

FeB        NPT=  781  R0=.000050000 RMT=   0.02      Z:  26.00000

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000


Init_lapw fails running lstart

"LSTART ENDS

0.1u 0.0s 0:12.34 0.9% 0+0k 2352+328io 8pf+0w

Word too long." ... and init_lapw stops.



Any suggestions?
Any response in this regard will be helpful for us. Thanks in advance.
With regards,

Kate
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