[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




More information about the Wien mailing list