Dear Prof. Blaha, Thank you very much for the detailed reply
I had taken a 48 atom supercell with Pnma as space group in the phonon calculations I had used a about 1400 k-points in the IBZ with rkmax 7.00 However, I had used rkmax of 8.00 when I optimized the lattice parameters. After it took more than 40 hours to complete lapw1, I used a 12 atom supercell and completed case_1. I need some help here. I copy here the case_1.scf TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 7.217 -7.180 0.732 0.000 pa rtial forces :FOR002: 2.ATOM 11.249 -7.074 -8.746 0.000 pa rtial forces :FOR003: 3.ATOM 7.417 7.416 0.109 0.000 pa rtial forces :FOR004: 4.ATOM 6.958 6.957 0.120 0.000 pa rtial forces :FOR005: 5.ATOM 14.967 14.967 0.080 0.000 pa rtial forces :FOR006: 6.ATOM 14.973 14.959 0.654 0.000 pa rtial forces :FOR007: 7.ATOM 14.113 -14.028 1.543 0.000 pa rtial forces :FOR008: 8.ATOM 15.810 -15.749 1.386 0.000 pa rtial forces :FOR009: 9.ATOM 83.030 82.549 8.927 0.000 pa rtial forces :FOR010: 10.ATOM 95.213 94.803 8.826 0.000 pa rtial forces :FOR011: 11.ATOM 88.802 -88.782 1.906 0.000 pa rtial forces :FOR012: 12.ATOM 88.672 -88.672 -0.236 0.000 pa rtial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.732000000 0.000000000 -7.180000000 pa rtial forces :FGL002: 2.ATOM -8.746000000 0.000000000 -7.074000000 pa rtial forces :FGL003: 3.ATOM 0.109000000 0.000000000 7.416000000 pa rtial forces :FGL004: 4.ATOM 0.120000000 0.000000000 6.957000000 pa rtial forces :FGL005: 5.ATOM 0.080000000 0.000000000 14.967000000 pa rtial forces :FGL006: 6.ATOM 0.654000000 0.000000000 14.959000000 pa rtial forces :FGL007: 7.ATOM 1.543000000 0.000000000 -14.028000000 pa rtial forces :FGL008: 8.ATOM 1.386000000 0.000000000 -15.749000000 pa rtial forces :FGL009: 9.ATOM 8.927000000 0.000000000 82.549000000 pa rtial forces :FGL010: 10.ATOM 8.826000000 0.000000000 94.803000000 pa rtial forces :FGL011: 11.ATOM 1.906000000 0.000000000 -88.782000000 pa rtial forces :FGL012: 12.ATOM -0.236000000 0.000000000 -88.672000000 pa rtial forces May I kindly request you to suggest on the forces. Is it ok or do I have to change -fc 0.1 to -fc 0.01? Thank you Suddhasattwa _____ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Saturday, January 08, 2011 7:18 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problems in phonon calculations (3) You need to understand what you are doing: I guess you submit your job in a directory AB2_phonon. The job creates a .machines file in THIS directory (look at it with some editor and verify that it looks as expected (with 24 lines)). Now understand the run_phonon job file. Inside the loop over all 18 cases it has a: cd case_$i and inside this directory it makes a run_lapw ... So change into case_1 and examine the .machines file. It will of course NOT show the 24 lines, but is some dummy-default .machines file with just 2 lines. so before the cd case_$i insert a line: cp .machines case_$i into the run_phonon job. PS: If your job is still running, you can also do this manually on the commandline (for all case_1 ... case_18) and the proper .machines file will be used for all new iterations. PPS: If I look into your cpu-time (more than 40 h !! for lapw1) I doubt that you want to wait until this job has finished (even on 24 cpus). How large is your supercell - this determines how you can reduce the k-mesh! PPS: You should learn on small examples how to make meaningful calculations. You must examine for YOUR system (nobody can help you here) and your properties, what a good RKMAX or k-mesh is. In other words: caclculate phonons with a "low RKMAX and few k-points", and increase the parameters until the frequencies did not change significantly anymore. Am 08.01.2011 07:42, schrieb Ghosh SUDDHASATTWA: > Dear Wien2k users, and Prof. Blaha, > > Can you please help me out in the following querie. As suggested earlier, I had initialized my phonon calculations with 48 atoms per lattice. > > I created and initialized case_1 > > My phonon job file is > > #!/bin/csh -f > > # > > set file=AB2_phonon > > # > > foreach i ( \ > > 1 \ > 17 \ > > 18 \ > > ) > > cd case_$i > > echo running case_$i > > # > > # select other options if necessary > > run_lapw -I -i 200 -cc 0.0001 -in1ef -p -fc 0.1 > > # > > # select other save-name if necessary > > save_lapw case_${i}_gga_rkm7.00_3000k > > cd .. > > end > > I submitted the job by qsub -pe kpoint 24 kpoint.sh > > My machine file is > > 1:ibnx70 > > 1:ibnx70 > > 1:ibnx70 > > 1:ibnx81 > > 1:ibnx81 > > 1:ibnx81 > > 1:ibnx81 > > 1:ibnx81 > > 1:ibnx79 > > 1:ibnx79 > > 1:ibnx79 > > 1:ibnx65 > > 1:ibnx65 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx60 > > 1:ibnx96 > > 1:ibnx96 > > 1:ibnx96 > > granularity:1 > > extrafine:1 > > For the last three days, the queuing shows the job is running > > Surprisingly, there is no "running" mode in w2web. > > I checked the case_1 directory > > case_1.dayfile shows (surprisingly) > > Calculating case_1 in /group5/cg/sghosh/WIEN2k/lapw/phonon/UZr2_phonon/case_1 > > on nx70.igcar.gov.in with PID 10356 > > start (Thu Jan 6 19:11:06 IST 2011) with lapw0 (-in1ef/99 to go) > > cycle 1 (Thu Jan 6 19:11:06 IST 2011) (-in1ef/99 to go) > >> lapw0 -p (19:11:06) starting parallel lapw0 at Thu Jan 6 19:11:06 IST 20 > > 11 > > -------- .machine0 : processors > > running lapw0 in single mode > > 177.410u 5.691s 3:11.36 95.6% 0+0k 0+0io 17pf+0w > >> lapw1 -c -p (19:14:17) starting parallel lapw1 at Thu Jan 6 19:14:1 > > 8 IST 2011 > > -> starting parallel LAPW1 jobs at Thu Jan 6 19:14:19 IST 2011 > > running LAPW1 in parallel mode (using .machines) > > 2 number_of_parallel_jobs > > localhost(672) 90833.210u 359.642s 1+01:28:03.65 99.46% 0+0k 0+0io 0pf > > +0w > > 105493.144u 437.929s 1+13:49:58.03 77.78% 0+0k 0+0io 0pf+0w > > 120959.238u 433.725s 1+09:50:20.14 99.65% 0+0k 0+0io 0pf+0w > > localhost(672) 90579.555u 334.655s 1+01:22:25.95 99.53% 0+0k 0+0io 0pf > > +0w > > 105170.999u 500.369s 1+13:44:24.32 77.78% 0+0k 0+0io 0pf+0w > > 120363.259u 426.543s 1+09:40:41.44 99.63% 0+0k 0+0io 0pf+0w > > Summary of lapw1para: > > localhost k=1344 user=181413 wallclock=170 > > 73.491u 124.896s 33:50:25.33 0.1% 0+0k 0+0io 0pf+0w > >> lapw2 -c -p (05:04:43) running LAPW2 in parallel mode > > [1] 4250 > > [2] 4292 > > That is 2 number of parallel jobs. I thought it should be 24 > > Can you please why is this happening? > > Thank you > > Suddhasattwa > > SUDDHASATTWAGHOSH > > Scientific Officer (D) > > Pyrochemical Process Studies Section > > Fuel Chemistry Division > > Chemistry Group > > IndiraGandhi Centre for Atomic Research > > Kalpakkam > > Tamilnadu > > 603102 > > India > > Phone: 91-44-27480500 (Ext:24283) > > Fax: 91-44-27480065 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _____ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3366 - Release Date: 01/07/11 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110110/9a15fead/attachment.htm>