Hi, For hf calculations the scratch directory needs to be the same as the working directory. You have to set your SCRATCH as ./
We will change that in the next release of WIEN2k such that hf works also with another directory for scratch. F. Tran On Fri, 13 Dec 2013, Sebastien Petit wrote:
Dear, I try to use Wien2k + hybrid calculation on a very simple compound MgO (obviously, this is a test). The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013). i) The DFT calculation seems ok. My batch is #!/bin/bash init_lapw -vxc 13 -ecut -6.0 -numk 1000 -b run_lapw -ec 0.0001 -NI exit The calculation gives a "GAP" of 4.764 eV (as in exercice 13 of http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) ii) After a save_lapw, i use the programs init_hf_lapw (with NBAND=12 and a 4x4x4 k-point mesh without reduction) and run_lapw -hf -ec 0.0001 -NI and ... The message are : LAPW0 END LAPW0 END LAPW1 END mv: ne peut évaluer `MgO.vector': Aucun fichier ou répertoire de ce type LAPW1 END mv: ne peut évaluer `MgO.vectorhf_old': Aucun fichier ou répertoire de ce type FOURIR2 - Error > stop error iii) In the log file, I can read : (x) lapw0 -grr (x) lapw0 (x) lapw1 (x) lapw1 (x) lapw2 In the scratch disk, I find the file called MgO.vector (generated by the first lapw1). But, i don't have the MgO.vectorhf file (generated by the second lapw1, yes ? no ?)... I think it is a very "simple" mistake, but i can not find it ... --)) Thanks for your help Sebastien Petit
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