[Wien] error in mixer

Thu May 18 17:14:52 CEST 2006

The two C atoms are inequivalent that could be labeled as 1 and 2 as follows. The following structure file does  run with no error within runsp_lapw as well as run_lapw.

Title
H   LATTICE,NONEQUIV.ATOMS:  2 194 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=0.75000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.25000000
C 1        NPT=  781  R0=0.00010000 RMT=    1.3300   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=0.75000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.25000000
C 2        NPT=  781  R0=0.00010000 RMT=    1.3300   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000

Bhagawan Sahu <brsahu at physics.utexas.edu> wrote:

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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Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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