Re: [Wien] problem in creating input for dmftproj from wien2k
Dear Sir and wien2k experts Thanks for your reply. The path of my wien2k main directory is /opt/wien. According to the wien2triqs manula I have copied file case.cf_f_mm2,case.cf_p_cubic, case.indmftpr, run_triqs and runsp_triqs file to the /opt/wien/SRC_templates. My data directory where I am storing all the data file is /root/fresh_calculation/calculation_again/for_monday.In this directory putting lapw -almd i have created case.dmftsym and case.almblm file. In this directory I have put dmftproj, for run it is telling dmftproj command not found. What should i do. I have not install triqs in this machine. I have just taken the dmftproj directory from other machine. Regards wasim On Tue, Apr 30, 2013 at 7:28 PM, Silke Biermann silke.bierm...@cpht.polytechnique.fr wrote: Dear Wasim, what is your motivation for treating TiC within DMFT? That is, what states are you planning to correct? TiC is for sure not the ideal compound for a first test case for DMFT, since the entanglement of d and p-states will make the projectors highly non-trivial. Please be sure to have read and understood the corresponding section in: http://prb.aps.org/abstract/PRB/v80/i8/e085101 If you just want to play with a simple test case, I would strongly recommand to switch e.g. to SrVO3 (I believe there is a sample file somewhere in the TRIQS package.) Good luck! Silke On Tue, 30 Apr 2013, wasim raja Mondal wrote: Dear sir sorry for asking silly question . I have created almblm.coeff. This is the output file root@chimera:~/new_calculation# x lapw2 -almd U|U : 1 01.00 U|U_dot : 1 00.00 U_dot|U_dot : 1 00.014008 0 2 F T F 0 2 F T F Semicore for L=0 U_LO|U_LO : 1 01.00 U|U_LO : 1 00.121592 U_dot|U_LO : 1 0 -0.081938 End semicore nLO_prn =1 U|U : 1 11.00 U|U_dot : 1 10.00 U_dot|U_dot : 1 10.454516 1 2 F T F 1 2 F T F Semicore for L=1 U_LO|U_LO : 1 11.00 U|U_LO : 1 10.364169 U_dot|U_LO : 1 10.622060 End semicore nLO_prn =1 U|U : 1 21.00 U|U_dot : 1 20.00 U_dot|U_dot : 1 20.198437 2 1 F F F nLO_prn =0 U|U : 1 31.00 U|U_dot : 1 30.00 U_dot|U_dot : 1 30.004123 nLO_prn =0 U|U : 2 01.00 U|U_dot : 2 0 -0.00 U_dot|U_dot : 2 00.025440 0 2 F T F 0 2 F T F Semicore for L=0 U_LO|U_LO : 2 01.00 U|U_LO : 2 00.974307 U_dot|U_LO : 2 00.035891 End semicore nLO_prn =1 U|U : 2 11.00 U|U_dot : 2 1 -0.00 U_dot|U_dot : 2 10.048156 1 1 F F F nLO_prn =0 U|U : 2 21.00 U|U_dot : 2 2 -0.00 U_dot|U_dot : 2 20.003584 nLO_prn =0 U|U : 2 31.00 U|U_dot : 2 3 -0.00 U_dot|U_dot : 2 30.001130 nLO_prn =0 MODUS=ALMD ALMBLM coeff. have been printed. lapw2 stop LAPW2 END 0.3u 0.2s 0:00.96 62.5% 0+0k 15336+3312io 61pf+0w root@chimera:~/new_calculation# Regards wasim On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Dear sir, I have just taken TiC example from user guide and run for non-spin polarised calculation. Regards wasim On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Mixing spin-polarized and non-spinpolarized calculations ?? (run_lapw and runsp_lapw ) On 04/30/2013 07:45 AM, wasim raja Mondal wrote: Dear Prof. Peter Blaha I have gone through the shell-script of the user-guide. I found -almd flag and -qdmft flag for the dmft. But i am not getting how to run. I will start with the usual process as described in the quick start part in the user guide and going in the the session directory and type in the terminal lapw2 -almd command. I tried this and got the error. Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: wien.vsp 'LAPW2' - status: old form: formatted I do not know the correct process. Please help me. Regards wasim On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.at pbl...@theochem.tuwien.ac.at wrote: Check the UG. These two files are ceated ONLY when using a special switch/input for lapw2. On 04/26/2013 02:48 PM, wasim raja Mondal wrote: Dear Prof. peter blaha and
Re: [Wien] MPI Problem
It looks as if your .machines file is OK, I assume that you added the A*** in front for emailing, but Wien2k does not use a hosts file itself. I guess that you are using a server at ibm in almaden. Unfortunately very few people that I know of are running WIen2k on ibm/aix machines which is going to make it very hard for anyone to give useful advice remotely by guessing. I suggest that you download the benchmarks from http://www.wien2k.at/reg_user/benchmark/ and run these then compare the times. Beyond that get help from someone at ibm who knows the poe command. Or try something more standard such as openmpi which many people know. On Fri, May 3, 2013 at 10:32 PM, Laurence Marks l-ma...@northwestern.edu wrote: Please have a look at the end of case.outputup_* which gives the real cpu and wall times and post those. It may be that the times being reported are misleading. In addition, I do not understand why you are seeing an error and the script is continuing - it should not. Maybe some of the tasks are not working or there are bugs in the csh. It may be useful to post the dayfile. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On May 3, 2013 6:47 PM, Oliver Albertini o...@georgetown.edu wrote: Thanks to you both for the suggestions. The OS was recently updated beyond those versions mentioned in the link (now 6100-08). Adding the iostat statement to all the errclr.f files prevents the program from stopping altogether although error messages sill appear in the output: STOP LAPW0 END STOP LAPW0 END STOP LAPW0 END STOP LAPW0 END STOP LAPW0 END STOP LAPW1 - Error STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 - Error STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weighs written STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP LAPW2 - FERMI; weighs written STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP CORE END STOP MIXER END which are more prevalent when using higher processor counts. After completing a few runs with more processors, the times have continually increased: real6m43.33s user6m19.18sserial sys 0m13.59s real10m36.03s user1m4.68s 2proc sys 0m47.79s real11m11.25s user1m5.24s 4proc sys 0m52.17s real11m39.17s user1m6.18s8proc sys 1m10.65s real14m31.16s user1m7.95s 16proc sys 2m7.63s After looking into various IBM Parallel Operating Environment (poe) environmental variables (MP_SHARED_MEMORY,MP_IO_BUFFER_SIZE,MP_EAGER_LIMIT) it seems like none of them are improving performance. Any ideas why this is getting slower? On Thu, May 2, 2013 at 8:49 PM, Gavin Abo gs...@crimson.ua.edu wrote: STOP LAPW0 END inilpw.f, line 233: 1525-142 The CLOSE statement on unit 200 cannot be completed because an errno value of 2 (A file or directory in the path name does not exist.) was received while closing the file. The program will stop. STOP LAPW1 END If this is on operating system AIX 6.1 [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018560.html], the following link mentions that a fix might be needed for some release levels: http://www-01.ibm.com/support/docview.wss?uid=isg1IZ23555 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] file
Dear blaha and wien2k user I have done the spin-polarization calculation of charge density which file I should be taken to draw the plot (up; dn ) for charge density thanks ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
