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