[Wien] question regarding LAPW1 error

Tue Nov 20 21:48:44 CET 2007

Hi Tarun,
There is a centrosymmetry in the structure.
Please try x lapw2 -band -qtl and other commands without the "-c" option.

Best,
Hongjun Xiang

=============================================================
H. J. Xiang
Postdoctoral Research Associate
National Renewable Energy Laboratory
http://www4.ncsu.edu/~hxiang/
============================================================= 

tarun maurya wrote:
>
> Resected sir,
>
> I am using WIE2K code to calculate structural and otptical properties 
> of superconducting ZrN. I have taken the lattice constant 4.578A&#730; 
> for ZrN with a sodium chloride (B1) structure.
>
> While calculating the band structure I faced a following problem.
>
> What should I do?
>
>
> LAPW1 - Error
> 0.000u 0.002s 0:00.14 0.0% 0+0k 0+0io 15pf+0w
>
> IRREP END
> 0.971u 0.378s 0:01.82 73.6% 0+0k 0+0io 10pf+0w
>
> x lapw2 -band -qtl -c -c
> forrtl: severe (24): end-of-file during read, unit 5, file 
> /tarun/work/zrn/zrn.in2c
> Image PC Routine Line Source
> lapw2c 0821DAC8 Unknown Unknown Unknown
> lapw2c 0821C7C0 Unknown Unknown Unknown
> lapw2c 081EC8E1 Unknown Unknown Unknown
> lapw2c 081C4600 Unknown Unknown Unknown
> lapw2c 081C4AD7 Unknown Unknown Unknown
> lapw2c 081D5FD6 Unknown Unknown Unknown
> lapw2c 080838F7 Unknown Unknown Unknown
> lapw2c 0804A98D Unknown Unknown Unknown
> libc.so.6 00976E23 Unknown Unknown Unknown
> lapw2c 0804A8C1 Unknown Unknown Unknown
> 0.001u 0.000s 0:00.31 0.0% 0+0k 0+0io 17pf+0w
>
> Commandline: x spaghetti -c
> Program input is: ""
> number of k-points read in case.vector= 560
> ERROR in comprel: cannot find com.rel
> 0.131u 0.096s 0:00.78 28.2% 0+0k 0+0io 21pf+0w
>
>
> Following errors have been noticed during running of scf.
>
> dstart.error lapw0.error lapw2.error mixer.error
> irrep.error lapw1.error lcore.error
>
>
> The input structure file is written below
> F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
>
> MODE OF CALC=RELA
>
> unit=ang
> 8.651170 8.651170 8.651170 90.000000 90.000000 90.000000
>
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Zr NPT= 781 R0=0.00001000 RMT= 2.1500 Z: 40.0
> 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=0.50000000
> MULT= 1 ISPLIT= 2
> N NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 7.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 1
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 0-1 0 0.0000000
> 2
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 3
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 0-1 0 0.0000000
> 4
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 5
> 0 0 1 0.0000000
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 6
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 7
> 0 0 1 0.0000000
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 8
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> -1 0 0 0.0000000
> 9
> 0 0 1 0.0000000
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 10
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 1 0 0 0.0000000
> 11
> 0 0 1 0.0000000
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 12
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 13
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 14
> 0 0-1 0.0000000
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 15
> 0 0-1 0.0000000
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 16
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 17
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 18
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 0-1 0 0.0000000
> 19
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 0-1 0 0.0000000
> 20
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> -1 0 0 0.0000000
> 21
> 0 0-1 0.0000000
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 22
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 1 0 0 0.0000000
> 23
> 0 0-1 0.0000000
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 24
> 0 0 1 0.0000000
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 25
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> -1 0 0 0.0000000
> 26
> 0 0 1 0.0000000
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 27
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1 0 0 0.0000000
> 28
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 0 1 0 0.0000000
> 29
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 0 1 0 0.0000000
> 30
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 31
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 32
> 0 0 1 0.0000000
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 33
> 0 0 1 0.0000000
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 34
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 35
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 36
> 0 0-1 0.0000000
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 37
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> -1 0 0 0.0000000
> 38
> 0 0-1 0.0000000
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 39
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 1 0 0 0.0000000
> 40
> 0 0-1 0.0000000
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 41
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 42
> 0 0-1 0.0000000
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 43
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 44
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 0 1 0 0.0000000
> 45
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 46
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 0 1 0 0.0000000
> 47
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 48
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   