[Wien] Freestanding Pb slab calculation

[Bartosz Slomski]

My thunderbird released the message earlier then expected... :) I tried 
to set up the .inso file like:

WFFIL
 10  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  0.                 direction of magnetization (lattice vectors)
 2                            number of atoms for which RLO is added
 1   -5.53      0.001        atom number,e-lo,de (case.in1), repeat NX times
 2   -1.15      0.002        atom number,e-lo,de (case.in1), repeat NX times
 0 0                    number of atoms for which SO is switch off; atoms

and my .in1 file is

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -5.53      0.001 STOP 1
 2   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -5.53      0.001 STOP 1
 2   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4  -11.0       10.0    43   emin/emax/nband #red


but I still get the failure:

 >   stop error

error: command   /app/physik/wien2k/lapw2c lapw2.def   failed
 >   lapw2 -c -so      (17:37:28) 0.040u 0.004s 0:00.07 57.1%    0+0k 
0+304io 0pf+0w
 >   lapwso     (17:37:20) 7.900u 0.196s 0:08.15 99.2%    0+0k 0+376io 
0pf+0w
 >   lapw1       (17:37:16) 2.856u 0.116s 0:03.71 79.7%    0+0k 
0+15952io 0pf+0w
 >   lapw0     (17:37:14) 1.856u 0.032s 0:01.96 95.9%    0+0k 0+992io 0pf+0w

    cycle 1     (Thu Sep  9 17:37:14 CEST 2010)     (40/99 to go)

    start     (Thu Sep  9 17:37:14 CEST 2010) with lapw0 (40/99 to go)


It is not that easy to find the proper parameter, sorry...

With best regards

>
>


-- 
Bartosz Slomski
------------------------------------------
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
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Physik-Institut, Universität Zürich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824