[Wien] problem with DOS
strutza at bgumail.bgu.ac.il
strutza at bgumail.bgu.ac.il
Wed Mar 24 12:29:33 CET 2004
Kevin,
> Sending your structure file, case.int, and the header of case.qtl, together with some hint of what you'd like to see, might help us help you ...
Here are the files that you mentioned about:
Case.struct:
FeAlcr
P LATTICE,NONEQUIV.ATOMS: 16
MODE OF CALC=RELA unit=ang
10.922621 10.922621 10.922621 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al4 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.75000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al5 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.75000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al6 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al7 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.25000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al8 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al9 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al10 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Cr11 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 24.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe12 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe13 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe14 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe15 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe16 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
case.int:
FeAlCr
-0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(>;de)
2 NUMBER OF DOS-CASES specified below
11 1 total atom, case=column in qtl-header, label
11 2 s
case.qtl:
FeAlcr
LATTICE CONST.= 10.9226 10.9226 10.9226 FERMI ENERGY= 0.67157
1665 <; NMAT <; 1665 SPIN=2 NAT= 16 SO 0
JATOM 1 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 2 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 3 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 4 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 5 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 6 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 7 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 8 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 9 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 10 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 11 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 12 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 13 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 14 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 15 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 16 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
> And what does 'not succeeding' mean ?
I mean that I get only three spikes in the DOS (as an attachment).
> Tetra crashes, produces zero output, ridiculous output, ... ?
No, tetra do not crashes and I know, how to edit the case.int properly.
I get some instructions from Prof. P. Blaha, so for now I have enlarged the number of k-mesh.
Regards,
Angelica.
--------------------------------------------------------------------------------
From: wien-admin at zeus.theochem.tuwien.ac.at [mailto:wien-admin at zeus.theochem.tuwien.ac.at] On Behalf Of Jorissen Kevin
Sent: Tuesday, March 23, 2004 10:49 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: RE: [Wien] problem with DOS
Angelica,
More Information Please !
Tetra (the DOS program) uses one input file, case.int. It needs valid case.struct and case.qtl.
Sending your structure file, case.int, and the header of case.qtl, together with some hint of what you'd like to see, might help us help you ...
And what does 'not succeeding' mean ? Tetra crashes, produces zero output, ridiculous output, ... ?
willing to help but for the moment not able to,
Kevin.
============================================================
-------------- next part --------------
A non-text attachment was scrubbed...
Name: DOS.GIF
Type: image/gif
Size: 5214 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040324/7cb3c24d/DOS.gif
More information about the Wien
mailing list