Yes, the SELECT error can be due to a bad struct file:
https://www.mail-archive.com/[email protected]/msg04617.html
https://www.mail-archive.com/[email protected]/msg10860.html
You are correct to post the struct file as the problem is likely do to it.
I see 0.66670000 in your struct file below instead of perhaps
0.66666667, did you check if you have the 2/3 and 1/3 problem with your
struct file:
https://www.mail-archive.com/[email protected]/msg14955.html
https://www.mail-archive.com/[email protected]/msg10094.html
https://www.mail-archive.com/[email protected]/msg06287.html
On 1/13/2020 10:13 PM, Subhasis Panda wrote:
Dear wien2k users,
I'm trying to calculate the formation energy for RbPbI3. For that, I'm
trying to estimate the energy of PbI2 and RbI. I've already calculated
the energy for RbPbI3.
During the run_lapw step, the following error is encountered. Looking
forward to your kind help.
"hup: Command not found.
LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory
> stop error"
I have searched the mailing list for a solution and also tried to run the same
by changing RMT values. Still the error persists. I'm not performing any
parallel calculations.
Following is the struct file.
pbi2-3
H LATTICE,NONEQUIV.ATOMS: 2 164_P-3m1
MODE OF CALC=RELA unit=ang
8.613375 8.613375 13.201632 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Pb NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 82.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33330000 Y=0.66670000 Z=0.26750000
MULT= 6 ISPLIT= 8
-2: X=0.66670000 Y=0.33330000 Z=0.73250000
-2: X=0.33330000 Y=0.66660000 Z=0.26750000
-2: X=0.66670000 Y=0.33340000 Z=0.73250000
-2: X=0.33340000 Y=0.66670000 Z=0.26750000
-2: X=0.66660000 Y=0.33330000 Z=0.73250000
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.000
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
1
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
12
--
Best regards,
------------------------------------------------------------
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India - 788010.
-------------------------------------------------------------
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