Re: [Wien] hybridization

have the same confusing numbering. -- Sincerely, Oliver Albertini ___ 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

[Wien] hybridization

, Oliver Albertini ___ 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

Re: [Wien] MSR1a in case.inm but getting PRATT mixing

Is there a case.inM? On Oct 17, 2014 7:05 AM, Laurence Marks l-ma...@northwestern.edu wrote: Sorry Peter, but if every cycle is a PRATT step with 0.035 something is wrong. One way this can occur is if the mixer thinks there was no vorb in the previous cycle but there is one now (or the

Re: [Wien] rotdef problem

check in aim has problems with it to distinguish it from exactly 1.0. In rotdef1.f change the value of the parameter toler from 1.d-4 to 1.d-5 (maybe even smaller to d-6 or 7) and it will work. Regards Am 06.10.2014 20:09, schrieb Oliver Albertini: Dear Professor Blaha, I am writing

Re: [Wien] DOS

,...), it is always observed that the total DOS is not the sum of partial DOS! Could you please tell me the reason? Yours Hosein -- Sincerely, Oliver Albertini ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] Xcrygen compilation

Actually, you can use Tcl/Tk 8.6, but have to include a CFLAG: -DUSE_INTERP_RESULT See this: http://www.democritos.it/pipermail/xcrysden/2013-November/001510.html Sincerely, Oliver Albertini On Thu, Jul 17, 2014 at 10:08 AM, Michael Sluydts michael.sluy...@ugent.be wrote: Well

[Wien] problem with lapw2 and parallel vector files

the lapw2 -p -qtl? I have even tried a clean_lapw, but still have the same problem. Sincerely, Oliver Albertini ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

[Wien] lapw2 question

in that case? Sincerely, Oliver Albertini ___ 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] lapw1 hangs over nfs

suspect that this could be related to network speed. Has anyone had a similar experience? Sincerely, Oliver Albertini ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] error in mBJ

Make sure you use run_lapw with the '_' underscore, or else it will take run command, which is the same thing as run_lapw, with the non-existent option 'lapw'. Or, just use run (runsp) for spin polarized and never use '_lapw' again. On Fri, Dec 6, 2013 at 8:29 AM, berber mo

Re: [Wien] MPI setup on a multicore maschine

If the jobs are all on the same localhost, then they should all be set up with the same speed: lapw0:localhost:4 localhost:4 localhost:4 granularity:1 On Tue, Oct 22, 2013 at 2:21 AM, t...@theochem.tuwien.ac.at wrote: Hi, I don't know what is the problem, but I can just say that in

Re: [Wien] running k-point parallel across nodes

Pw-less login is working fine. To test that the environment variables are being passed through ssh: $ hostname stblade01 $ export TEST=testing $ ssh stblade02 echo $TEST testing Yes, I installed on all the nodes separately. I will mount the NFS on the nodes first to store the case directory,

[Wien] running k-point parallel across nodes

Hello, To run k-point parallel across different nodes, is it enough to simply have w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh working among the nodes, but when I try to run another kpoint on another node, the shell cannot find the executables: $ x lapw1 -p starting

Re: [Wien] running k-point parallel across nodes

with it) so you need to have appropriate lines in the initialization files ( .kshrc ??? as a guess) to set this up. The script .userconfig does this for bash/csh, not sure about ksh (never tried). On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini o...@georgetown.edu wrote: Hello, To run k-point

Re: [Wien] running k-point parallel across nodes

don't have ksh I can only guess. Someone else may know (Europe perhaps asleep now). On Wed, Oct 16, 2013 at 3:15 PM, Oliver Albertini o...@georgetown.edu wrote: userconfig does not do anything for ksh, besides print a to-do list: !!! You are using neither csh, tcsh nor bashrc as your

Re: [Wien] Segmentation fault in f7splt (lapw2)

I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is

Re: [Wien] Segmentation fault in f7splt (lapw2)

. Maybe try pwr3 -O5, pwr3 -O3, pwr5 -O3, or pwr5 -O0. On Mon, Oct 7, 2013 at 9:55 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700: I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from

Re: [Wien] compilation problems on AIX with xlf90

Dear Pavel, I have compiled W2k13 on AIX 7.1, but never saw that error. There were other compilation errors, however. What is your version of AIX and compilation options? Oliver On Thu, Oct 3, 2013 at 3:49 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Dear WIEN2k list, I'm trying to

Re: [Wien] wien2k installation problem on IBM Power 7

Hello Jianxin, The qmix8.F error was still present when I compiled version 13 on AIX 7.1. I also changed these manually. With version 14 of xlf90, I did not see the loop error that you mentioned, however, I did see it with version 11 of xlf90 on AIX 6.1. I did not use -qalign or -qstrict. Maybe

Re: [Wien] MPI Problem

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

[Wien] MPI Problem

-lm -lfftw3_essl_64 RP_LIBS = $(R_LIBS) -lpessl -lmpi -lfftw3_mpi WIEN_MPI_RUN='poe _EXEC_ -procs _NP_' .machines and host.list attached. As always, any advice on this matter would be great, Oliver Albertini host.list Description: Binary data .machines Description: Binary data

Re: [Wien] AIX PBE(?) error

for me. Sincerely, Oliver Albertini On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Blaha, Albertini and Wien2k community, I am facing the same problem described by Prof. Albertine (in a IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones

[Wien] AIX PBE(?) error

Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid

[Wien] AIX error in lapw2

Hello Wien2k users, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found

Re: [Wien] AIX PBE(?) error

differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according

[Wien] IBM AIX error

Thanks to you both, I am currently using a standard lapack library. You are right, the routines dggglm and dgelsy were not present in the SRC_lib version. Removing essl resulted in even more missing routines, so I tried replacing it with standard 64 bit BLAS. It compiled, and I tried with the new

[Wien] IBM AIX error

will depend upon what shell you are using.) On Wed, Mar 20, 2013 at 2:49 PM, Oliver Albertini ora at georgetown.edu wrote: Thanks to you both, I am currently using a standard lapack library. You are right, the routines dggglm and dgelsy were not present in the SRC_lib version. Removing essl

[Wien] IBM AIX error

$file.in1$cmplx${sc} endif endif endif On Wed, Mar 20, 2013 at 3:13 PM, Oliver Albertini ora at georgetown.eduwrote: So after making a fresh initialization, the error remains the same. The file uplapw2.error is indeed empty. The default on AIX is ksh, so I tried both #!/bin/ksh -vp and #!/bin

[Wien] IBM AIX error

had to install a 64-bit version of LAPACK to make this work, since the routines dggglm and dgelsy were coming back as undefined symbols. I look forward to hearing suggestions. Sincerely, Oliver Albertini -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Calculating the e?ective U in APW methods. NiO

tried many things to arrive at a lower value, and the discrepancy seems a bit large. I am using version wien2k/11.1. My commandline: runsp_lapw -p -i 100 -cc .0001 -ec .0001 -I Does anyone have any suggestions on how to reproduce the results? Sincerely, Oliver Albertini -- next part