[Wien] mixer error
Bhagawan Sahu
brsahu at physics.utexas.edu
Mon May 22 22:19:37 CEST 2006
Dear Wien2k users and Prof. Blaha,
I got an error in 'mixer' step in a spin-polarized calculation of bulk Co
(hcp structure, 2 atoms).
'MIXER' - can't open unit: 7
'MIXER' - filename: Co_HCP.inc
The file Co_HCP.inc file exists and is non-empty in the working directory.
4 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
0
It has permissions for read/write:
-rw------- 1 eefz340 G-1271 210 May 22 15:10 Co_HCP.inc
The latest source is compiled on IBM Power5 machine with the following
library and linker options(xlf, xlc mpxlf90)
O Compiler options: -q64 -qarch=pwr5 -qtune=pwr5
> -qcache=auto -qstrict
> L Linker Flags: -q64 -L../SRC_lib -bmaxdata:0x80000000
> P Preprocessor flags '-WF,-DParallel'
> R R_LIB (LAPACK+BLAS): -lessl_r
> /usr/local/apps/lapack/lib64/liblapack.a
> /usr/local/apps/goto_blas/lib/libgoto_power5-r1.00.a
The struct file used was
** Co_HCP.struct
C_HCP
H LATTICE,NONEQUIV.ATOMS: 1194_P63/mmc
MODE OF CALC= unit=bohr
4.737700 4.737700 7.688500 90.000000 90.000000120.000000
ATOM 1: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 8
ATOM 1:X= 0.66666667 Y=0.33333333 Z=0.75000000
Co NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 27.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
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