[Wien] error in mixer
Bhagawan Sahu
brsahu at physics.utexas.edu
Thu May 18 00:24:11 CEST 2006
Dear w2kusers,
I compiled successfully the latest version of wien2k code on IBM power5.
I tested the code 4 carbon atom/unit cell (in bulk graphite structure),
spin-unpolarized, spin-unpolarized+spin-orbit. It works.
However, when I (just for testing) use "runsp_lapw' it gives error in
mixer.
(To do the spin-polarized calculation, I did the initilization again in a
new
directory to avoid the mix-up but this time with dstart -up and dstart-dn.
The outputs
of the initialization are generated properly)
'MIXER' - can't open unit: 7
'MIXER' - filename: C_HEX.inc
I checked file C_HEX.inc exists in the working directory and it is not
empty.
I tested it on 4 processors as well as serial mode but it stops with the
above error both ways.
the :log file
on May 15 20:42:40 CDT 2006> (x) nn
Mon May 15 20:42:50 CDT 2006> (x) sgroup
Mon May 15 20:42:53 CDT 2006> (x) symmetry
Mon May 15 20:43:12 CDT 2006> (x) lstart
Mon May 15 20:43:49 CDT 2006> (x) kgen
Mon May 15 20:44:09 CDT 2006> (x) dstart
Tue May 16 13:38:27 CDT 2006> (x) dstart -up
Tue May 16 13:38:30 CDT 2006> (x) dstart -dn
> (runsp_lapw) options: -p -i 20 -cc 0.0001
Tue May 16 13:39:28 CDT 2006> (x) lapw0 -p
Tue May 16 13:39:32 CDT 2006> (x) lapw1 -up -p
Tue May 16 13:39:50 CDT 2006> (x) lapw1 -dn -p
Tue May 16 13:40:08 CDT 2006> (x) lapw2 -up -p
Tue May 16 13:40:15 CDT 2006> (x) sumpara -up -d
Tue May 16 13:40:15 CDT 2006> (x) sumpara_vresp -up -d
Tue May 16 13:40:15 CDT 2006> (x) lapw2 -dn -p
Tue May 16 13:40:22 CDT 2006> (x) sumpara -dn -d
Tue May 16 13:40:22 CDT 2006> (x) sumpara_vresp -dn -d
Tue May 16 13:40:22 CDT 2006> (x) lcore -up
Tue May 16 13:40:22 CDT 2006> (x) lcore -dn
Tue May 16 13:40:22 CDT 2006> (x) mixer
The struct file is
raphite
H LATTICE,NONEQUIV.ATOMS: 2194_P63/mmc
MODE OF CALC= unit=bohr
4.648728 4.648728 14.550897 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.75000000
C NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.75000000
C NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
1
.....
and so on
What am I doing wrong?
Sahu
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