[Wien] MPI_Comm_f2c

2013-03-26 Thread Luis Ogando
Dear Wien2k community, I am trying to compile Wien2k 12 in a Intel system (besides the IBM one) using ifort 12.1.0 (icc and mkl in the correspondent composer_xe_2011_sp1.7.256) , Intel MPI 4.0.1.007 and FFTW 3.3 . Compilation goes fine except for the mpi version of lapw0, where I found the

Re: [Wien] AIX PBE(?) error

2013-04-03 Thread Luis Ogando
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 fail). I am obviously very interested in solving this. If you have any news, please comment. If you need

Re: [Wien] AIX PBE(?) error

2013-04-03 Thread Luis Ogando
is to declare a new integer in xcpot3.F called IFFT3_g1 then replace the above call with IFFT3_g1=IFFT3_g CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM) This works for me. Sincerely, Oliver Albertini On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Blaha

[Wien] Slab Calculation

2013-01-24 Thread Luis Ogando
effective mass. Well, it is obviously a much more computationally expensive procedure, but I believe it is the reliable way to do it. Perhaps, the reference Physical Review B 79, 241312 (R) (2009) could help you. All the best, Luis Ogando 2013/1/23 alonofrio at comcast.net

[Wien] parallel segmentation fault

2013-02-06 Thread Luis Ogando
Hi Arturo, Try http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017207.html The first suggestion given by Prof. Marks solved a similar problem to me. All the best, Luis 2013/2/6 Arturo artginer at bifi.es Hi, We are trying to run wien2k v12,

[Wien] parallel segmentation fault

2013-02-06 Thread Luis Ogando
is to add the library mkl_blacs_openmpi_lp64 to this line? Regards El 06/02/13 13:32, Luis Ogando escribi?: Hi Arturo, Try http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017207.html The first suggestion given by Prof. Marks solved a similar problem to me. All

[Wien] parallel segmentation fault

2013-02-08 Thread Luis Ogando
openmpi compiler. Regards!! Arturo El 06/02/13 14:04, Luis Ogando escribi?: Hi Arturo, You have to check the compilation options for the parallel version (not the serial one) and change-lmkl_blacs_lp64by -lmkl_blacs_openmpi_lp64in theRP_LIB(SCALAPACK+PBLAS):line

[Wien] Intel mkl dft+fftw3

2013-02-19 Thread Luis Ogando
, Luis Ogando --- SEQUENTIAL VERSION: Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback L Linker Flags:$(FOPT) -L

[Wien] MPI

2013-02-20 Thread Luis Ogando
Dear Wien2k community, Is there any recommended flavor and version of an MPI compiler to use with Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 12.0.3.174 Build 20110309 ? All the best, Luis Ogando -- next part

[Wien] MPI

2013-02-20 Thread Luis Ogando
goes down to the drain. I am using open mpi 1.6. Do you recommend any older version ?? All the best, Luis Ogando 2013/2/20 Laurence Marks L-marks at northwestern.edu One that works. Some versions of openmpi have problems although that is probably the best option

[Wien] MPI

2013-02-20 Thread Luis Ogando
Thank you Prof. Blaha !! By now, this is an infinite potential barrier to me !! [?] All the best, Luis Ogando 2013/2/20 Peter Blaha pblaha at theochem.tuwien.ac.at Intel-mpi works of course very smoothly, but it is not free ... Am 20.02.2013 17:29, schrieb Luis

[Wien] MPI

2013-02-20 Thread Luis Ogando
Not infinite, but a high one !! [?] Many thanks, Luis Ogando 2013/2/20 Fecher, Gerhard fecher at uni-mainz.de but you may try it for free http://software.intel.com/en-us/intel-mpi-library-evaluation-options ... if 500$ are an INFINITE barrier Ciao Gerhard

[Wien] MPI

2013-02-20 Thread Luis Ogando
I will check it ! Thanks again, Luis Ogando 2013/2/20 Peter Blaha pblaha at theochem.tuwien.ac.at On an SMP machine make sure you have in $WIENROOT/parallel_options setenv USE_REMOTE 0 setenv MPI_REMOTE 0 Am 20.02.2013 17:45, schrieb Luis Ogando: Dear Prof

[Wien] MPI

2013-02-22 Thread Luis Ogando
, Luis Ogando 2013/2/20 Peter Blaha pblaha at theochem.tuwien.ac.at On an SMP machine make sure you have in $WIENROOT/parallel_options setenv USE_REMOTE 0 setenv MPI_REMOTE 0 Am 20.02.2013 17:45, schrieb Luis Ogando: Dear Prof. Marks, Thank you very much

[Wien] MPI

2013-02-22 Thread Luis Ogando
N.B., make sure to use the right blacs version when linking, this changes with the different flavors of mpi. I often forget to do this. Me too !! :) Thank you again ! I am aware of your valuable advices ! All the best, Luis Ogando 2013/2/22 Laurence Marks L

[Wien] SCF crash, XLF IBM

2013-03-15 Thread Luis Ogando
, Luis Ogando == Processor: IBM PowrPC 970+ Compilers: XLC 11.1 and XLF 13.1 MPI: MPICH-MX 1.2.7 (the problem occurs in the sequential version, parallel version not yet tested

[Wien] SCF crash, XLF IBM

2013-03-15 Thread Luis Ogando
. That is very dangerous. On Fri, Mar 15, 2013 at 11:27 AM, Luis Ogando lcodacal at gmail.com wrote: Dear WIEN2k community, I am trying to use WIEN2k 12.1 in the Spanish Supercomputing Network (RES), more specifically, the TIRANT machine at Valencia University (PowerPC processors and XLF

[Wien] SCF crash, XLF IBM

2013-03-18 Thread Luis Ogando
a print statement after line 516 into the code and compare the output with case.energy. Am 15.03.2013 17:27, schrieb Luis Ogando: Dear WIEN2k community, I am trying to use WIEN2k 12.1 in the Spanish Supercomputing Network (RES), more specifically, the TIRANT machine at Valencia

[Wien] SCF crash, XLF IBM

2013-03-22 Thread Luis Ogando
Dear Prof. Blaha, Marks and WIEN2k community, First of all, I would like to thank your comments on my IBM/XLF problem. About the suggestion given by Prof. Blaha, people from RES believe that the problem is in the writing of case.energy (number of lines, ...) and not in the reading. Could

[Wien] -machinefile _HOSTS_

2013-04-08 Thread Luis Ogando
-- From: Gavin Abo gs...@crimson.ua.edu Date: 2013/4/8 Subject: Re: [Wien] -machinefile _HOSTS_ To: Luis Ogando lcoda...@gmail.com Dear Luis, You probably should have mentioned that you are using 'mpiexec_mpt' not 'mpiexec'. -machinefile is an option for mpiexec [http://linux.die.net/man/1

Re: [Wien] Fwd: Intel MKL 11.0 update 3 patch update

2013-05-06 Thread Luis Ogando
Dear Prof. Marks, Any news about Intel(R) Math Kernel Library 10.3 Update 3 for Linux* OS ? Is it safe (to the best of your knowledge, of course) ? All the best, Luis 2013/5/3 Laurence Marks l-ma...@northwestern.edu For general information. The Version 12 of

Re: [Wien] Fwd: Intel MKL 11.0 update 3 patch update

2013-05-06 Thread Luis Ogando
Thank you very much !! Luis 2013/5/6 Laurence Marks l-ma...@northwestern.edu I know of no issues. On Mon, May 6, 2013 at 9:10 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, I am sorry ! I was not clear ! Actually, I was asking about the MKL

Re: [Wien] Fwd: Intel MKL 11.0 update 3 patch update

2013-05-06 Thread Luis Ogando
Thanks Gavin ! Luis 2013/5/6 Gavin Abo gs...@crimson.ua.edu FYI, if you have icc, you could try to check it with the test code at: http://software.intel.com/en-**us/forums/topic/390568http://software.intel.com/en-us/forums/topic/390568 On 5/6/2013 6:57 AM, Luis Ogando wrote: Dear

Re: [Wien] An error during mBJ calculations

2013-05-20 Thread Luis Ogando
Hi Sajjad, Please see : http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html In my case, the changes in vresp.F gave rise to compilation errors, but my problem was solved changing only fft_modules.F. All the best, Luis 2013/5/18 Muhammad Sajjad sajja...@gmail.com

Re: [Wien] An error during mBJ calculations

2013-05-20 Thread Luis Ogando
(*) --- Luis 2013/5/20 Muhammad Sajjad sajja...@gmail.com Hi Luis thank you. but this link it not running? is it right? On Mon, May 20, 2013 at 8:30 PM, Luis Ogando lcoda...@gmail.com wrote: Hi Sajjad, Please see : http

Re: [Wien] An error during mBJ calculations

2013-05-21 Thread Luis Ogando
. this morning when i tried to run a simple SCF, an error occurred on pressing x nn in initial calculations, and the error is sh: line 22: x: command not found DO you know what the problem is? Thank you. Regards On Mon, May 20, 2013 at 8:50 PM, Luis Ogando lcoda...@gmail.com wrote: Hi

Re: [Wien] Murnaghan fit data.

2013-05-21 Thread Luis Ogando
In case you are performing a volume optimization, the file case.vol is what you want. For other kinds of optimization, I believe that equivalent files will be written. Just check the outputs. All the best, Luis 2013/5/21 Sanjeev K. Srivastava sanj...@phy.iitkgp.ernet.in

Re: [Wien] Murnaghan fit data.

2013-05-21 Thread Luis Ogando
Hi Sanjeev, Completing my previous message, if you want the expression to plot the Birch-Murnaghan or Murnaghan fitting curves, the parameters are in case.outputeos, but you will have to generate the points by yourself. All the best, Luis 2013/5/21 Sanjeev K.

[Wien] Estimating the RAM

2013-06-11 Thread Luis Ogando
Dear WIEN2k community, Is there any way to estimate (even roughly) the RAM that will be required in a calculation using the x lapw1 -nmat_only result (or any other command) ? Many thanks, Luis ___ Wien mailing list

Re: [Wien] Estimating the RAM

2013-06-11 Thread Luis Ogando
probably 50 % or so more (for eigenvectors and other arrays). Without inversion (complex case), you need twice as much memory. PS: more exact values: take a know case and look at a top command while lapw1 is running. Am 11.06.2013 14:30, schrieb Luis Ogando: Dear WIEN2k community

[Wien] mpiexec_mpt

2013-07-11 Thread Luis Ogando
Dear WIEN2k community, I am trying to use WIEN2k 12.1 in a SGI cluster. When I perform parallel calculations using just one node, I can use mpirun and everything goes fine (many thanks to Prof. Marks and his SRC_mpiutil directory). On the other hand, when I want to use more than one node,

Re: [Wien] mpiexec_mpt

2013-07-11 Thread Luis Ogando
line is also useful to ensure a proper CPU load setenv MV2_ENABLE_AFFINITY 0 I hope this will help Oleg On 13-07-11 8:32 AM, Luis Ogando wrote: Dear WIEN2k community, I am trying to use WIEN2k 12.1 in a SGI cluster. When I perform parallel calculations using just one node, I can use

Re: [Wien] mpiexec_mpt

2013-07-11 Thread Luis Ogando
is not in Wien2k. I would recommend to make sure that you can get a list of host names correctly before proceeding with wien. There are slight difference between various mpi implementation in a way of passing the host name list. Oleg On 2013-07-11 9:52 AM, Luis Ogando lcoda...@gmail.com wrote

[Wien] One problem at a time

2013-07-15 Thread Luis Ogando
for mpiexec_mpt sometimes it is called-hostfile but you should easily find it out by man mpiexec_mpt ormpiexec_mpt --help On 07/11/2013 04:30 PM, Luis Ogando wrote: Dear Oleg Rubel, I agree with you ! This is the reason I asked for hints from someone that uses WIEN

Re: [Wien] A trick for mpi debugging

2013-07-28 Thread Luis Ogando
on Quest #setenv I_MPI_HYDRA_DEBUG 1 #Turn on MPI DEBUG #setenv I_MPI_DEBUG 1 #setenv I_MPI_DEBUG_OUTPUT mpi_debug%h_%r setenv I_MPI_FABRICS_LIST dapl,tcp setenv I_MPI_FALLBACK enable On Sat, Jul 27, 2013 at 2:53 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, Could you

Re: [Wien] A trick for mpi debugging

2013-08-02 Thread Luis Ogando
#Turn on Hydra debug on Quest #setenv I_MPI_HYDRA_DEBUG 1 #Turn on MPI DEBUG #setenv I_MPI_DEBUG 1 #setenv I_MPI_DEBUG_OUTPUT mpi_debug%h_%r setenv I_MPI_FABRICS_LIST dapl,tcp setenv I_MPI_FALLBACK enable On Sat, Jul 27, 2013 at 2:53 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof

Re: [Wien] A trick for mpi debugging

2013-08-05 Thread Luis Ogando
On Sat, Jul 27, 2013 at 2:53 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, Could you, please, send me a template for the parallel_options file where this implementation was done ? I am sorry for that, but I am really far from being an expert. All

Re: [Wien] A trick for mpi debugging

2013-08-21 Thread Luis Ogando
what works (or does not). For reference, I have it working fine with USE_REMOTE 1, and I don't currently want to change to test (particularly as I am on travel). On Fri, Aug 2, 2013 at 8:36 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, Just a quick question : in case

Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-11 Thread Luis Ogando
Dear Prof. Blaha, Just for curiosity, what processor did you buy ? Is the Xeon family better than the i7 one for WIEN2k calculations ? All the best, Luis 2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at I don't know what latest means. We use the latest one

Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Luis Ogando
there with a PBS queuing system. This has the advantage that we do not need to care about the installation of the infiniband network nor the mpi-infrastructure (but we use always intel-mpi together with ifort/mkl). On 09/11/2013 06:31 PM, Luis Ogando wrote: Dear Prof. Blaha, Just

Re: [Wien] Intel(R) Xeon Phi™ coprocessor

2013-09-12 Thread Luis Ogando
/09/2013 15:43, Luis Ogando schreef: Dear Prof. Blaha, Thank you very much for the explanations. They will be very useful !! All the best, Luis 2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at This depends a lot on what you want to do and how much money you

[Wien] SCF convergence

2013-09-25 Thread Luis Ogando
Dear Wien2k community, We are trying do calculate the influence of zinc blend (ZB) stacking faults on InP (sp semiconductor) wurtzite (WZ) systems using Wien2k 13. Our first goal is to calculate the band gap change along the c-axis (perpendicular to the interface between the two phases),

Re: [Wien] SCF convergence

2013-09-26 Thread Luis Ogando
on a small system). Once the BIG calculation has converged and is fully relaxed, you can still check your results by increasing RKmax and continuing, but NEVER start with such huge values. On 09/25/2013 04:22 PM, Luis Ogando wrote: Dear Wien2k community, We are trying do calculate

Re: [Wien] SCF convergence

2013-09-27 Thread Luis Ogando
solution, but it could be a solution. All the best, Luis 2013/9/26 Luis Ogando lcoda...@gmail.com Dear Prof. Blaha, Thank you for your comments. I have reasons to change the default parameters and I would like to clarify some points: 1) All the structural

Re: [Wien] optical properties

2013-10-21 Thread Luis Ogando
Dear Imen, Try 0.0 as the broadening parameter in case.inkram. All the best, Luis 2013/10/21 ben amara imen imen.benama...@gmail.com Hello Im working on spinell compound . It has a half metallic behavior When I have calculated its maginary functional dielectric

Re: [Wien] Need help please

2013-11-07 Thread Luis Ogando
Dear Khan, Take a look on section 12 (Trouble Shooting) of the User's Guide. It will give you some hints on this problem. Good luck ! Luis 2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com Respected all I am runing the scf for mBJ but this give me the error x lapw1.error

Re: [Wien] Calculate DOS after bandstructure

2013-12-13 Thread Luis Ogando
Dear Samant, Just using more words to explain what Oliver wrote, you have to run kgen again (and lapw1, lapw2 ...), because the k-points used to plot bandstructure are not the tetrahedral mesh required by DOS calculations. All the best, Luis 2013/12/13 Oliver Albertini

Re: [Wien] Error in LAPW2

2014-01-27 Thread Luis Ogando
Dear Vishal Jain, I believe that this link may be useful : http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html All the best, Luis 2014-01-26 vishal jain vjain...@gmail.com Dear All We are getting following error after 15 scf cycle. 'LAPW2'

[Wien] PHONOPY and symmetry

2014-02-10 Thread Luis Ogando
Dear WIEN2k community, I am trying to use PHONOPY to calculate phonon dispersion curves for InP in the zincblend phase as a test. I used an optimized structural parameter to build a 3x3x3 supercell using the supercell utility program. After that, PHONOPY built two other supercells displacing

Re: [Wien] Need help

2014-04-15 Thread Luis Ogando
Hi Khan, Did you apply x patchsymm? All the best, Luis 2014-04-15 6:21 GMT-03:00 kalsoom Khan kkkhan.qu...@yahoo.com: Dear all I am making the supercell but when i doped an atom.. i get this problem ERROR: (multiplicity of atom 20 )*(number of

Re: [Wien] convergence problem :: runsp_c_lapw

2014-04-24 Thread Luis Ogando
Dear Prof. Marks, Just a quick question: if someone reduce the greed to a very low value but go back to the default values in case.inm for the last iterations, is it safe ? All the best, Luis 2014-04-24 9:15 GMT-03:00 Laurence Marks l-ma...@northwestern.edu: Why did you

[Wien] Open MPI

2014-05-27 Thread Luis Ogando
Dear Wien2k Community, Just a quick question, what is the recommended version of Open MPI ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Open MPI

2014-05-27 Thread Luis Ogando
. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On May 27, 2014 6:51 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k Community, Just a quick question, what is the recommended version of Open MPI

Re: [Wien] Wien2k stopped working

2014-05-29 Thread Luis Ogando
things out. On Wed, May 28, 2014 at 8:23 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k community, I have Wien2k 13.1 installed in a SGI cluster using ifort, icc and Open MPI. The installation was a hard work (I would like to thank again the help from Prof. Lawrence Marks

Re: [Wien] (no subject)

2014-05-30 Thread Luis Ogando
Hi Sikander, Try to accept the case.struct suggested by sgroup and see what happens. Other option is to use x patchsymm and use the case.struct generated. You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ? All

Re: [Wien] SO coupling and mBJ

2014-05-30 Thread Luis Ogando
? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully

Re: [Wien] SO coupling and mBJ

2014-05-30 Thread Luis Ogando
/abstract/10.1103/PhysRevB.82.205212 http://iopscience.iop.org/0953-8984/24/20/205503/ http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674 On Fri, 30 May 2014, Luis Ogando wrote: Dear Tran, Thank you for your comment. I am interested in extracting kp parameters

[Wien] pbs_tmrsh x ssh

2014-07-23 Thread Luis Ogando
Dear Wien2k community, SSH is forbidden in my computation center due to misuse. I tried the hopen suggestion given by Prof. Marks to circumvent the ssh use without success. By now, I am only able to use one cluster node each time (as in a SMP machine), but the guys from computation

Re: [Wien] pbs_tmrsh x ssh

2014-07-24 Thread Luis Ogando
, 2014 at 3:07 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k community, SSH is forbidden in my computation center due to misuse. I tried the hopen suggestion given by Prof. Marks to circumvent the ssh use without success. By now, I am only able to use one cluster node each

Re: [Wien] pbs_tmrsh x ssh

2014-07-24 Thread Luis Ogando
:45 GMT-03:00 Luis Ogando lcoda...@gmail.com: Hi, Another link that can be useful is: http://www.open-mpi.org/faq/?category=building#build-rte-tm Anyway, I will try it and let you know the results. All the best, Luis 2014-07-23 18:30 GMT-03:00 Gavin Abo gs

[Wien] Hard charge convergence

2014-09-02 Thread Luis Ogando
Dear Wien2k community, I would like some general hints for a system with a difficult charge convergence. In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc 0.0001). Would it be acceptable to increase the charge convergence criterion to -cc 0.0005 ? I am

Re: [Wien] Hard charge convergence

2014-09-02 Thread Luis Ogando
a degree of convergence which satisfies you. F. Tran On Tue, 2 Sep 2014, Luis Ogando wrote: Dear Wien2k community, I would like some general hints for a system with a difficult charge convergence. In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc

Re: [Wien] Hard charge convergence

2014-09-03 Thread Luis Ogando
, Luis Ogando wrote: Dear Professor Tran, Thank you for your response. Actually, I am doing structure optimization, so energy is the most important parameter (and forces due to free parameters). Perhaps, I am being too strict when asking for charge convergence during structure

Re: [Wien] MSR1a information request

2014-09-17 Thread Luis Ogando
Dear Prof. Marks, What do you mean with a large discrepancy in the new charge density ? I am facing some problems with a change in :NEC03 around 2.15. Would this be the case ? All the best, Luis PS: I am using Wien2k-13 2014-09-16 9:42 GMT-03:00 Laurence Marks

Re: [Wien] MSR1a information request

2014-09-17 Thread Luis Ogando
and other things are fine reduce the trust step in case.inM from 0.35 to 0.1. I perhaps have a cure, but it needs testing and may turn out not to be a cure. On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, What do you mean with a large

Re: [Wien] MSR1a information request

2014-09-18 Thread Luis Ogando
. On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Marks, What do you mean with a large discrepancy in the new charge density ? I am facing some problems with a change in :NEC03 around 2.15. Would this be the case ? All the best

[Wien] mBJ and gap along z axis

2014-12-04 Thread Luis Ogando
Dear Wien2k community, I am using mBJ in a homostructutre, for example, a wurtzite InP supercell with stacking faults along the z axis that correspond to a zinc blend region. I would like to see the gap evolution along the z axis. By now, I am using a very naive approach comparing the

[Wien] Error in OPTIC

2015-02-02 Thread Luis Ogando
Another relevant information: when performing a sequential calculation for a previously problematic K-grid (parallel execution), OPTIC works without any error. All the best, Luis ___ Wien mailing list

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Luis Ogando
Dear Martin Gmitra, Some time ago, we had some comments about this issue in the mailing list. Please, take a look at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html . Nevertheless, your specific questions should be answered by more experienced users/developers.

Re: [Wien] Charge convergence necessity

2015-07-15 Thread Luis Ogando
point I might decrease this by a factor of 4-10, never more than this. N.B., for a preconvergence before switching to MSR1a -cc 0.05 is often good enough. On Wed, Jul 15, 2015 at 7:08 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Wien2k community, I would like to know in which

[Wien] Charge convergence necessity

2015-07-15 Thread Luis Ogando
Dear Wien2k community, I would like to know in which situations the charge convergence is really necessary. All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] passing env variables to lapw1 and 2

2015-11-10 Thread Luis Ogando
What about to include them in the job submission script ? All the best, Luis 2015-11-10 12:32 GMT-02:00 Laurence Marks : > A partial solution is to include them in $WIENROOT/parallel_options, as > all the parallel routines source this file. You may be able

[Wien] Linear constraint and MSR1a

2015-10-14 Thread Luis Ogando
Dear Prof. Marks and Wien2k community, Is it possible to use linear constraints for the atomic positions with MSR1a ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Linear constraint and MSR1a

2015-10-14 Thread Luis Ogando
nobody > else has thought" > Albert Szent-Gyorgi > On Oct 14, 2015 19:21, "Luis Ogando" <lcoda...@gmail.com> wrote: > >> Dear Prof. Marks and Wien2k community, >> >>Is it possible to use linear

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Hi Lyudmila, Thanks again ! I will ask them. All the best, Luis 2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva : > 29.09.2015 14:57, Laurence Marks wrote: > >> If it happens again, one thing to ask them to check is swap usage and >> how much memory is

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Hi Lyudmila, Unfortunately, they do not have "top mode 1" output corresponding to the problem period. Thanks again. All the best, Luis 2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva : > 29.09.2015 14:57, Laurence Marks wrote: > >> If it happens again, one

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Luis > > > 2015-09-29 3:50 GMT-03:00 Elias Assmann <elias.assm...@gmail.com>: > >> -BEGIN PGP SIGNED MESSAGE- >> Hash: SHA1 >> >> On 09/28/2015 01:58 PM, Luis Ogando wrote: >> > The problem is solved ! The solution was one suggested b

Re: [Wien] time difference among nodes

2015-09-29 Thread Luis Ogando
Assmann <elias.assm...@gmail.com>: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > On 09/28/2015 01:58 PM, Luis Ogando wrote: > > The problem is solved ! The solution was one suggested by Lyudmila > > Dobysheva : reboot the nodes. We will never know the origin of the

Re: [Wien] time difference among nodes

2015-09-28 Thread Luis Ogando
ttp://www.numis.northwestern.edu >> Corrosion in 4D http://MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> On Sep 23, 20

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
yourself. >>> >>> --- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> http://www.numis.northwestern.edu >>> Corrosion in 4D http://MURI4D.numis.northwestern.edu &

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
tern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Sep 23, 2015 07:13, "Luis Ogando" <lcoda...@gmail.com> wrote: > >> Dear Prof. Marks, >

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
verybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Sep 23, 2015 06:31, "Luis Ogando" <lcoda...@gmail.com> wrote: > >> Dear Prof. Blaha and Lyudmila Dobysheva, >> >>Many thanks for your comments ! &g

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
Dear Prof. Blaha and Lyudmila Dobysheva, Many thanks for your comments ! Unfortunately, users have no privileges in the cluster. I will send your comments to the administrators and let's see what happens. Many thanks again, Luis

[Wien] time difference among nodes

2015-09-22 Thread Luis Ogando
into these nodes while your job is running ? > If yes, login on 2 nodes (in two windows) and runtop > > c) If nothing obvious is wrong so far, test the network by doing some > bigger copying from/to these nodes from your $home (or $scratch) to see if > file-io is killing you. >

Re: [Wien] time difference among nodes

2015-09-21 Thread Luis Ogando
* Other jobs on the node > * Zombie process(es) > * Too many mpi > * Bad memory > * Full disc > * Too hot > > If you have it use ganglia, if not ssh in and use top/ps or whatever SGI > has. If you cannot sudo get help from someone who can. > On Sep 18, 2015 8:58 PM, "Luis O

[Wien] time difference among nodes

2015-09-18 Thread Luis Ogando
Dear Wien2k community, I am using Wien2k in a SGI cluster with 32 nodes. My calculation is running in 4 nodes that have the same characteristics and only my job is running in these 4 nodes. I noticed that one of these 4 nodes is spending more than 20 times the time spent by the other 3

Re: [Wien] time difference among nodes

2015-09-21 Thread Luis Ogando
work by doing some > bigger copying from/to these nodes from your $home (or $scratch) to see if > file-io is killing you. > > > On 09/21/2015 02:51 PM, Luis Ogando wrote: > >> Dear Prof. Marks, >> >> Many thanks for your help. >> The administrators said t

Re: [Wien] time difference among nodes

2015-09-24 Thread Luis Ogando
n 10’. > > I am also curious about the load averages. ‘n2’ has larger “mid-term” > and “long-term” load averages than the others, and its “short-term” > average is just as large. I am not sure what that means. > > On 09/23/2015 02:21 PM, Luis Ogando wrote: > > I ca

Re: [Wien] GaP wurtzite

2016-06-03 Thread Luis Ogando
at the LDA/PBE geometry, then you > could try mBJ at the PBEsol geometry. > > But anyway, what do you mean by "good" or "not good"? What is the > disagreement between mBJ and experiment? > > F. Tran > > On Wednesday 2016-05-25 15:13, Luis Ogando wrot

[Wien] :WAR : LOPW-exhausted for atom ...

2016-06-09 Thread Luis Ogando
Dear Wien2k community, I am trying to optimize a cubic structure with MSR1a and I am getting the following message in practically all the SCF cycles. :WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01 After checking it in the mailing list and noticing that the PASS

Re: [Wien] :WAR : LOPW-exhausted for atom ...

2016-06-09 Thread Luis Ogando
Dear Prof. Blaha, Thank you very much ! All the best, Luis 2016-06-09 10:07 GMT-03:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>: > This is no problem. > > > Am 06.06.2016 um 16:16 schrieb Luis Ogando: > >> Dear Wien2k community, >> >

Re: [Wien] GaP wurtzite

2016-05-25 Thread Luis Ogando
A/PBE means mBJ calculation at the LDA/PBE geometry, then you > could try mBJ at the PBEsol geometry. > > But anyway, what do you mean by "good" or "not good"? What is the > disagreement between mBJ and experiment? > > F. Tran > > On Wednesday 2016-05-25 15

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando
Dear Dr. Gupta, When you calculated the energy for each one of the supercells generated by phonopy, did you use the "-fc" option for force convergence in the "run_lapw" command ? All the best, Luis 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA : >

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando
Dear Dr. Gupta, As said by Prof. Blaha, you need "total forces" after each :FGLXXX value and not "partial forces". As far as I remember, the "total forces" are written when we use the "-fc" option in the run_lapw command, but I may be wrong (I used phonopy a long time ago). Are you using

Re: [Wien] MSR1a X mini

2016-01-28 Thread Luis Ogando
lly run -min is faster than min_lapw. > > I have a different opinion about constraining positions. I'm using this > very frequently and have no problems with it. > But: don't be surprised if on these constrained atoms at the end some > forces appear ! > > > On 01/28/2016 02

[Wien] MSR1a X mini

2016-01-28 Thread Luis Ogando
Dear Wien2k community (and specially Prof. Marks), Is there any situation where the "old" "mini" may present a better performance than "MSR1a" or this is an almost impossible situation ? I am working with III-V semiconductors and their heterostructures. Sometimes I am trying to optimize the

[Wien] LDA x PBE for optimization

2016-01-25 Thread Luis Ogando
Dear Wien2k community, I am working with III-V semiconductors (bulks and some combinations/heterostructures of their different compounds). I have noticed that sometimes LDA is better than PBE for convergence in the structural optimizations (in other words, convergence is easier with LDA).

Re: [Wien] LDA x PBE for optimization

2016-01-25 Thread Luis Ogando
; > On Mon, 25 Jan 2016, Luis Ogando wrote: > > Dear Wien2k community, >> >>I am working with III-V semiconductors (bulks and some >> combinations/heterostructures of their different compounds). >>I have noticed that sometimes LDA is better than PBE for conve

Re: [Wien] restoring MSR1a

2016-01-20 Thread Luis Ogando
northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Jan 20, 2016 06:39, "Luis Ogando" <lcoda...@gmail.com&

[Wien] restoring MSR1a

2016-01-20 Thread Luis Ogando
Dear Wien2k community, Just a quick question : considering that I am using MSR1a for an optimization and I want to add more scf cycles using restore_lapw for a previous optimization that did not converge but it was saved using save_lapw, the default parameters for these commands are good

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