[Wien] lapw1 runs too slow for H2 molecule

[Yurko Natanzon]

Dear wien2k users,
I'm running a simple exercise with H2 molecule located in the middle
of a cubic box with a=15 Bohr. the H-H bond length is set to about
0.75 Ang and RMT radus is 0.71 (also the smaller values were tested).

The problem is that the calculation is too long. It takes 40 minutes
for LAPW1 to run:
:log
>   (runsp_lapw) options:
Fri Oct 10 11:41:58 CEST 2008> (x) lapw0
Fri Oct 10 11:42:21 CEST 2008> (x) lapw1 -c -up
Fri Oct 10 12:20:05 CEST 2008> (x) lapw1 -c -dn
Fri Oct 10 12:58:24 CEST 2008> (x) lapw2 -c -up
Fri Oct 10 12:58:28 CEST 2008> (x) lapw2 -c -dn
Fri Oct 10 12:58:31 CEST 2008> (x) lcore -up
Fri Oct 10 12:58:31 CEST 2008> (x) lcore -dn
Fri Oct 10 12:58:31 CEST 2008> (x) mixer
For comparison, the same calculation for one H atom in the box  takes
3 seconds (lapw1), for CoO (a=8 Bohr) - just 12 seconds.

I used init_lapw -numk 1 -vxc 13
I post my in0 and in1 files as well as a struct file:
--------------in0
TOT   13    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
NR2V      IFFT      (R2V)
 -1 -1 -1    1.00    min IFFT-parameters, enhancement factor  #changed
the default values because of IFFT errors
---------------in1c
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0     7   emin/emax/nband
--------------------struct file
h2 molecule
P   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA unit=bohr
 15.117815 15.117815 15.117815 90.000000 90.000000 90.000000
ATOM  -1: X=0.45300000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
H 1        NPT=  781  R0=0.00010000 RMT=    0.7100   Z:  1.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.54700000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
H 1        NPT=  781  R0=0.00010000 RMT=    0.7100   Z:  1.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       3
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
       4
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
       5
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
       6
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       7
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       8
--------------------

With best regards,
Yurko

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com