Dear Wien2k users,
The problem which I had asked in the mailing list is solved!!!!!! I have but a simple querie Dr. Blaha and users, The case_1 directory is generated and lists all the files But there is no case_1.in1 file Can anybody tell me why it does not generate the case_1.in1 ? Sorry for this simple querie !!! Thanks again _____ From: [email protected] [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh SUDDHASATTWA Sent: Thursday, January 06, 2011 8:29 AM To: 'A Mailing list for WIEN2k users' Subject: Re: [Wien] Error while running run_phonon Dear Dr.Blaha, Can you please suggest any thing to the following problem on running phonon in Wien2k. With regard to my previous mail, I sorted out all the problems. The received the following error initially forrtl: severe (64): input conversion error, unit 8, file /group5/cg/sghosh/WIEN 2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum Image PC Routine Line Source lapw0 00000000005159B2 Unknown Unknown Unknown lapw0 0000000000514944 Unknown Unknown Unknown lapw0 00000000004CBE96 Unknown Unknown Unknown lapw0 0000000000495FEF Unknown Unknown Unknown lapw0 00000000004958CC Unknown Unknown Unknown lapw0 00000000004AFECE Unknown Unknown Unknown lapw0 00000000004AD519 Unknown Unknown Unknown lapw0 0000000000432661 MAIN__ 428 lapw0.F lapw0 0000000000403782 Unknown Unknown Unknown libc.so.6 000000347EC1D8A4 Unknown Unknown Unknown lapw0 00000000004036A9 Unknown Unknown Unknown > stop error Then I revisited my initialization. I had done the following Init_lapw with run_lapw- cc 0.0001 -ec 0.00001 -in1ef -i 200 -p Then I had done initso_lapw with run_lapw -cc 0.0001 -ec 0.000001 -so -i 200 -p Then I assume that my spin orbit initialization might have created this problem. So I created a new directory and did the same initialization again but only with init_lapw With Run_lapw -cc 0.00001 -ec 0.00001 -in1ef -i 200 -p I initialized phonon Now my phonon job file looks like #!/bin/csh -f # set file=AB3_PHONON # foreach i ( \ 1 \ 2 \ 3 \ 4 \ 5 \ 6 \ 7 \ 8 \ 9 \ 10 \ 11 \ 12 \ 13 \ 14 \ 15 \ 16 \ 17 \ 18 \ ) cd case_$i echo running case_$i # # select other options if necessary run_lapw -I -i 200 -in1ef -cc 0.0001 -p -fc 0.1 # # select other save-name if necessary save_lapw case_${i}_lda_rkm_k cd .. end I checked the case_1.dayfile and it gives [sghosh at nx0 case_1]$ cat case_1.dayfile Calculating case_1 in /group5/cg/sghosh/WIEN2k/lapw/phonon/AB3_PHONON/case_1 on nx65.igcar.gov.in with PID 22002no case_1.clmsum(_old) file found, which is n ecessary for lapw0 ! > stop error [sghosh at nx0 case_1]$ Can you please suggest what the problem is? Thank you Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110106/db0e0fb6/attachment.htm>
