Dear user,
I am facing following error during the initializaiton of IRelast for tetragonal
structure:
==================================================================================================
---->GMAX (default: automatically):
For 2D-BZ meshes, better use TEMP and not TETRA in case.in2
(GAUSS,ROOT,TEMP,TEMPS,TETRA)
---->Type of Fermi calculation (default: TETRA):
---->Select mixing factor (default: 0.2, not changed):
Number of Kpoint in SZTO.klist is : 576
---->Number of k-points in full BZ (default: 576):
---->Spin-polarized calculation (default: no)(y/n): n
------------------------------------------------------------------------------
You can edit auto_init_lapw file and add more options for auto Initialization
see initIR_lapw -h
------------------------------------------------------------------------------
Would you like to define RUN COMMAND here?(Y/n) n
setupc program found.
goto: Too many arguments.
==================================================================================================
following is struct file below:
Sr2ZrTiO6-T-MBJ
B LATTICE,NONEQUIV.ATOMS: 5 87_I4/m
MODE OF CALC=RELA unit=ang
10.806970 10.806970 15.281560 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.50000000 Z=0.75000000
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.000
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ti NPT= 781 R0=0.00005000 RMT= 1.99 Z: 22.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Zr NPT= 781 R0=0.00001000 RMT= 1.99 Z: 40.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT=-2
-4: X=0.00000000 Y=0.00000000 Z=0.75000000
O NPT= 781 R0=0.00010000 RMT= 1.80 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-5: X=0.75000000 Y=0.75000000 Z=0.00000000
-5: X=0.75000000 Y=0.25000000 Z=0.00000000
-5: X=0.25000000 Y=0.75000000 Z=0.00000000
O NPT= 781 R0=0.00010000 RMT= 1.80 Z: 8.000
LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068
0.0000000 0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
16 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
... so many lines...
please help...
KISHOR KUMAR/किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग
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