[Wien] isomer shift
DDear Antonio The isomer shift can be determined by: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus Additionally you need a good alpha coefficient, which converts from e/(a.u)^3 to mm/s. For complete details see: Ch. Spiel, P. Blaha, K.Schwarz: Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5,Phys. Rev. B 79 115123 Regards Ricardo Dear users I am having trouble finding the Isomer Shift of Fe atom Could someone help me. Dr. Antonio V. of Santo ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax: 598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
[Wien] isomer shift
at the case.scf file In case of having doubts: grep :RTO case.scf Regards Ricardo I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? As this equation shows: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus the isomer shift is a difference. Hence, you cannot find it directly in the output. You need two calculations (two materials). The density at the nucleus is given by :RTOxxx. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax: 598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
[Wien] How to apply LSDA+U
Dear You can apply DFT+U within WIEN2k. Please see the userguide, section 7.2 ORB (orbital potentials). Good luck. Ricardo Hello Dear WIEN2k users; I'm using WIEN2k_09, and I want to apply LSDA+U in my calculation. But I don't know how I can do it and where I should put the Hubbard potential. Please consult me. Thanks ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax: 598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
[Wien] m-decomposed PDOS
Hi Marcos The m decomposition depends on the symmetry of your system. Take a look at the isplit parameter in the struct file which instructs the decomposition of the charge density during the SCF, according to your comments isplit=5 (in the struct file) should be fine. The other way is to use QTL. Best regards and nice to see you in one more mailing-list Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - - Original Message - From: Marcos Ver?ssimo Alves To: A Mailing list for WIEN2k users Sent: Saturday, August 07, 2010 9:48 AM Subject: [Wien] m-decomposed PDOS Hi all, I have a system with Ru andf Ti atoms, for which I would like to plot an m-decomposed PDOS. After the end of the spin-polarized calculation, when I configure the input file for tetra, the web interface gives me the following options for the Ru and Ti orbitals: tot, s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f Why doesn't it give me the option of getting separately DXZ and DYZ? Would it be possible to get these PDOS separately in some way? Thanks, Marcos -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100807/192fd9ec/attachment.htm
[Wien] mBJ potential for molecules?
Dear Prof. Blaha Thanks, the idea is to absorb molecules on surfaces, so in this case the problem will not occur. I used PRATT but without any success. Thanks again. Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, August 02, 2010 11:40 AM Subject: Re: [Wien] mBJ potential for molecules? mBJ was designed for solids and it could well be that for a molecules the procedure to determine a proper c-value (average of grad rho/rho) does not work and you get unphysical values due to the vacuum region. In such a case I can only recommend to remove case.in0_grr, and set a proper grad rho/rho value in case.grr yourself. A good estimate would be to set it to a similar value as a similar bulk-system (eg. diamond) would have. Also: Make sure you modified case.inm and set PRATT mixing ! Ricardo Faccio schrieb: Dear users I've been working on the isolated molecule catechol (http://en.wikipedia.org/wiki/Catechol) in order to see how mBJ affects its HOMO-LUMO gap. The initialization and convergence at GGA-PBE level went fine, obtaining a energy gap of 4.0 eV in concordance with other DFT codes. Afther this I proceeded in order to incorporate the modified Becke-Johnson potential (MBJ), but I found several problems in determining the position of the Fermi level. What we see is a clear problem of finding enough eigenvalues, which arelower than the number of valence electrons. Therefore we proceed according to the userguide by: -changing the Fermi-Method (tetra, gauss and temp) - error persist - changing Rmt to similar values increasing the lmax to12 - error persist - increasing energy window in case.klist and case.in1c in order to catch the lost eigenvalues - error persist It seems to be a problem on a big change introduced by the mBJ potential which induces important divergences iat the lapw1. ## case.output1up ## EIGENVALUES ARE: 1.44433591.48925781.80371091.84863281.8486328 1.89355471.93847661.9384766 1923 EIGENVALUES BELOW THE ENERGY -9.0 The problem always occurs in the first cycle of the mBJ procedure after lapw1, with few eigenvalues as you can see. I succeed applying this methodology to bulk systems such as TiO2. Any suggestion? Best regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy mailto:rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] mBJ potential for molecules?
Dear users I've been working on the isolated molecule catechol (http://en.wikipedia.org/wiki/Catechol) in order to see how mBJ affects its HOMO-LUMO gap. The initialization and convergence at GGA-PBE level went fine, obtaining a energy gap of 4.0 eV in concordance with other DFT codes. Afther this I proceeded in order to incorporate the modified Becke-Johnson potential (MBJ), but I found several problems in determining the position of the Fermi level. What we see is a clear problem of finding enough eigenvalues, which arelower than the number of valence electrons. Therefore we proceed according to the userguide by: -changing the Fermi-Method (tetra, gauss and temp) - error persist - changing Rmt to similar values increasing the lmax to12 - error persist - increasing energy window in case.klist and case.in1c in order to catch the lost eigenvalues - error persist It seems to be a problem on a big change introduced by the mBJ potential which induces important divergences iat the lapw1. ## case.output1up ## EIGENVALUES ARE: 1.44433591.48925781.80371091.84863281.8486328 1.89355471.93847661.9384766 1923 EIGENVALUES BELOW THE ENERGY -9.0 The problem always occurs in the first cycle of the mBJ procedure after lapw1, with few eigenvalues as you can see. I succeed applying this methodology to bulk systems such as TiO2. Any suggestion? Best regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100728/271450f4/attachment.htm
[Wien] parallel wien2k
Hi Zhiyong What is your test case? remember that forces are printed if you have atoms located in general positions. For example, Fe in the bcc space group, will not print forces, since all atoms have the same symmetric environment. Regards Ricardo -- - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm Dear All, I am trying to test wien2k in parallel mode and I got into some problem. I am using run_lapw -p -i 40 -fc 0.001 -I If I use a number of 0.001 for the option fc above, I got the following error: Force-convergence not possible. Forces not present. If I do not use a number for the -fc option, but use run_lapw -p -i 40 -fc -I instead Then lapw0 finishes without a problem but the program doesn't branch to lapw1. An error message is generated when doing the test if ($fcut == 0) goto lapw1 I was able to do run_lapw -p -i 40 -I, without the -fc option at all and was able to finish lapw0 -p and then start lapw1 -p but got into the following error: error: command /home/zzhang/wien2k/lapw1para lapw1.def failed Does anybody have similar problems and know how to fix this? It does the following: running LAPW1 in parallel mode (using .machines) and the .machines file is as follows: # lapw0:nx1 nx1 nx62 nx62 lapw1:nx1 nx1 nx62 nx62 lapw2:nx1 nx1 nx62 nx62 1:nx1 1:nx1 1:nx62 1:nx62 granularity:1 extrafine:1 Thanks, Zhiyong ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] parallel calculation stops waiting for a pass in ssh root@localhost
Dear Wien users I have some problems in using parallelization over kpoints in the latest release of WIEN2k. It is important to mention that I had no troubles in the past with my settings. In particular I am working with dual-core pc desktops, and one Quad-core machines, individually. For instance, in a simple parallel setup, the typical test_case, I found this: - root at rfaccio:/home/rfaccio/calculo/wien2k/test_case# x lapw1 -c -up -p starting parallel lapw1 at Thu Oct 1 23:32:56 UYT 2009 - starting parallel LAPW1 jobs at Thu Oct 1 23:32:56 UYT 2009 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 30629 root at localhost's password: - As you can see the code keeps waiting for my password. It never happened before, and it seems to have no relationship with the shared memory setup because I used the same flags than in previous release versions. I use this .machine file: 1:localhost 1:localhost granularity:1 extrafine:1 I would like to know if there exist an easy way to fix it, because I would like to avoid any important modification in my security pc's stuff. Is it a new modification? or a strictly problem of the user (me!) Thanks in advance Ricardo p.s.: this is my OPTION file current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML current:FPOPT:$(FOPT) current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.0/081/mkl/lib/em64t -pthread -i-static current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl -lguide -lmkl_scalapack -lmkl_blacs_lp64 current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw current:MPIRUN: - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091001/260760ae/attachment.htm
[Wien] parallel calculation stops waiting for a pass inssh root@localhost
Dear Prof. Blaha and Duy Le Thanks for your help, but I found modifying lapw1cpara and lapw1para scripts by hand, they can work properly for me. # #In this section use 0 to turn of an option, 1 to turn it on, #respectively choose a value set useremote = 0 # using remote shell to launch processes set mpiremote = 1 # using remote shell to launch mpi set delay = 1 # delay launching of processes by n seconds set sleepy = 1 # additional sleep before checking set debug = 0 # verbosity of debugging output # Thanks once again Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Friday, October 02, 2009 3:40 AM Subject: Re: [Wien] parallel calculation stops waiting for a pass inssh root at localhost First about security: You should NOT run ieN2k as user root. root is the system administrator, and one should be root ONLY when doing sysadmin tasks. Create a regular user and run normal work as restricted user. k-parallelization has 2 options during siteconfig: shared memory machine: This does NOT use ssh to span the parallel jobs, but simply starts eg. 4 lapw1 jobs (in background) on the local machine. This is the most simple option when you have eg. a single quadcore PC, but you cannot parallelize between 2 different PCs. no shared memory: It will use a command like ssh pcX lapw0 lapw0.def ... to start a job on a remote but also on the local computer. Thus you need to be able to do passwordless ssh to your local computer. Try ssh localhostand you must be able to login WITHOUT typing a password. For setup of this you must use ssh-keygen, for details see eg. the UG. Ricardo Faccio schrieb: Dear Wien users I have some problems in using parallelization over kpoints in the latest release of WIEN2k. It is important to mention that I had no troubles in the past with my settings. In particular I am working with dual-core pc desktops, and one Quad-core machines, individually. For instance, in a simple parallel setup, the typical test_case, I found this: - root at rfaccio:/home/rfaccio/calculo/wien2k/test_case# x lapw1 -c -up -p starting parallel lapw1 at Thu Oct 1 23:32:56 UYT 2009 - starting parallel LAPW1 jobs at Thu Oct 1 23:32:56 UYT 2009 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 30629 root at localhost's password: - As you can see the code keeps waiting for my password. It never happened before, and it seems to have no relationship with the shared memory setup because I used the same flags than in previous release versions. I use this .machine file: 1:localhost 1:localhost granularity:1 extrafine:1 I would like to know if there exist an easy way to fix it, because I would like to avoid any important modification in my security pc's stuff. Is it a new modification? or a strictly problem of the user (me!) Thanks in advance Ricardo p.s.: this is my OPTION file current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML current:FPOPT:$(FOPT) current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.0/081/mkl/lib/em64t -pthread -i-static current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl -lguide -lmkl_scalapack -lmkl_blacs_lp64 current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw current:MPIRUN: - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy mailto:rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
[Wien] Fermi surface
Dear XW The answer is Yes! You can get de Fermi Surface with Wien2k. Regards. Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9249859 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - Original Message - From: Lo_wan_2005LDA+DMFT To: wien at zeus.theochem.tuwien.ac.at Sent: Sunday, October 12, 2008 3:12 PM Subject: [Wien] Fermi surface Dear all I don't know if WIEN2k can give the Fermi surface? Thanks XW -- ? Windows Live Messenger ? -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081013/1d9bb431/attachment.html
[Wien] possible orb bug?
Dear Wien users I am still performing LDA+U calculations in cuprates-cobaltites systems with wien2k. In the past I didn't have problems with this, but with the new version WIEN2k08.2 I found some problems, in particular with the orb routine. In order to find the problem I took a simple example as NiO (the input files have been attached to this email). When I started with the WIEN2k08.1 = NO PROBLEM When I started with the WIEN2k08.2 (all files re-initialized) = PROBLEMS! ## LAPW0 END ORB END ORB END forrtl: severe (24): end-of-file during read, unit 7, file /home/rfaccio/calculo/wien2k/nio/nio.vorbup Image PCRoutineLineSource lapw1 080FAB17 Unknown Unknown Unknown lapw1 080FA137 Unknown Unknown Unknown lapw1 080BE446 Unknown Unknown Unknown lapw1 08090D82 Unknown Unknown Unknown lapw1 08090A1D Unknown Unknown Unknown lapw1 080A752B Unknown Unknown Unknown lapw1 0806DD02 inilpw_ 243 inilpw.f lapw1 0807000E MAIN__ 40 lapw1_tmp_.F lapw1 0804AB81 Unknown Unknown Unknown libc.so.6 408DDEA8 Unknown Unknown Unknown lapw1 0804AAC1 Unknown Unknown Unknown The content of the nio.vorbup is near empty, this is the only line: 1 1 1 0.00E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up ~ After this I performed one last test. I went to the folder with the converged-charge-density (using the WIEN2k08.1 version), and I run the WIEN2k08.2 version of the code. After this I found NO PROBLEMS (??). Therefore, the problem seems to be related to some file well generated by the old version, that cannot be generated (in a first stage) by the new code. In all the cases the case.struct, case.dmat(up/dn), case.inorb, case.indm, case.vorb((up/dn), case.energy(up/dn), case.vsp(up/dn) are present. Any hint? Best regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080526/3d45ea69/attachment.html -- next part -- A non-text attachment was scrubbed... Name: nio.indm Type: application/octet-stream Size: 209 bytes Desc: not available Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080526/3d45ea69/nio.obj -- next part -- A non-text attachment was scrubbed... Name: nio.struct Type: application/octet-stream Size: 3807 bytes Desc: not available Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080526/3d45ea69/nio-0001.obj -- next part -- A non-text attachment was scrubbed... Name: nio.inorb Type: application/octet-stream Size: 277 bytes Desc: not available Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080526/3d45ea69/nio-0002.obj
[Wien] Where is the MKL?
Dear Pablo Did you check your /etc/ld.so.conf file? It must include all your libraries, for example: /opt/intel/fc/10.0.026/lib /opt/intel/mkl/9.1.023/lib/em64t Best regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - Original Message - From: Pablo de la Mora delam...@servidor.unam.mx To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, April 08, 2008 4:38 PM Subject: [Wien] Where is the MKL? I am trying to compile the WIEN2k with the Intel package: Fortran: fce 10.0.023 Math Kernel Library mkl 9.1.023 (this was due to the advice of Gerhard Fecher not to use the latest versions, but ifort 10.0 and mkl 9.1) I have a Athlon x2 with Fedora With these options I get an error in the most important packages: for example in SRC_lapw1/compile.msg I get: ld: no se puede encontrar -lmkl_lapack64 (== lmkl_lapack64 cannot be found!) I use the usual compilation options: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide I have in the PATH PATH=$PATH:/opt/intel/fce/10.0.023/bin what definition I am missing or having wrong? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- No virus found in this incoming message. Checked by AVG. Version: 7.5.519 / Virus Database: 269.22.8/1363 - Release Date: 07/04/2008 8:56
[Wien] compilation error: missing libraries
Dear Gerhard All the settings that I choosed to compile have been attached to this email. On the other hand I am sending to the list the tree of my MKL installation. As you can see all the paths seems to be ok (I guess). Please let me know what others thing should I check to overcome this issue. Best regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - Original Message - From: Gerhard Fecher fec...@uni-mainz.de To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, March 03, 2008 5:23 PM Subject: Re: [Wien] compilation error: missing libraries Did you set LD_LIBRARY_PATH correctly ? Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio [rfaccio at fq.edu.uy] Gesendet: Montag, 3. M?rz 2008 19:50 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] compilation error: missing libraries Dear Wien2k users: I'm trying to compile WIEN2k in a dell pc-desktop: Core 2 Duo processor Intel(R) Core(TM)2 CPU 6420 @ 2.13GHz 2 Gb RAM OpenSuse 10.3, x86-64 bit I've installed the following programs an libraries: ### /opt/intel/fce/10.1.012 /opt/intel/mkl/9.1.023/ ### I've choose the following OPTIONS in siteconfig ## current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.1.012/lib -lguide -lpthread current:DPARALLEL:'-DParallel'^M current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/em64t -lmkl_lapack -lmkl_em64t current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi^M ## After a successfully compilation, the lapw1 crashes when it is executed in normal conditions. The program stops with the following error: ## /home/ricardo/WIEN2k/lapw1: error while loading shared libraries: libmkl_lapack. so: cannot open shared object file: No such file or directory ## I tried so many options, but for some reason there is something missing in the path and I can't fix it. It is clear from the OPTIONS that the PATH is correct, and all the libraries are located in such a folder. Any hint? Best regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uymailto:rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- No virus found in this incoming message. Checked by AVG Free Edition. Version: 7.5.516 / Virus Database: 269.21.3/1308 - Release Date: 03/03/2008 10:01 -- next part -- A non-text attachment was scrubbed... Name: mkl9.1.023.dat Type: application/octet-stream Size: 6749 bytes Desc: not available Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080303/376e68d0/mkl9.1.023.obj -- next part -- A non-text attachment was scrubbed... Name: OPTIONS.dat Type: application/octet-stream Size: 2210 bytes Desc: not available Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080303/376e68d0/OPTIONS.obj
[Wien] Mixer: compilation error (IBM AIX Pwr5, XLF90)
Thanks Sylvain! it works! Regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - Original Message - From: Sylvain Cristol sylvain.cris...@univ-lille1.fr To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, February 12, 2008 3:09 AM Subject: Re: [Wien] Mixer: compilation error (IBM AIX Pwr5, XLF90) Hi Ricardo You just need to replace if(memory .eq. 1)qlimit1=max(qlimit1,0.015) by if(memory .eq. 1)qlimit1=max(qlimit1,0.015D0) in line 81 of LimitDMIX.F and the compilation will go smoothly Regards Sylvain Ricardo Faccio a ?crit : Dear Wien users I compiled successfully almost all the packages of the latest Wien2k. The server is a IBM pwr5, AIX, XLF90, 64 bit. The only problem appears in the SRC_mixer where the compilation stops with this error: xlf90 -q64 -O5 -qarch=pwr5 -qtune=pwr5 -qcache=auto -qstrict -c -o LimitDMIX.o LimitDMIX.F LimitDMIX.F, line 81.54: 1513-041 (S) Arguments of the wrong type were specified for the INTRINSIC procedure max. # I guess the problem is related with argument type definition in the max operation. Can someone tell me how to overcome this problem? Thanks in advance Best regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Sylvain Cristol UCCS - Unit? de Catalyse et de Chimie du Solide - UMR 8181 Universit? des Sciences et Technologies de Lille B?timent C3 59655 Villeneuve d'Ascq Cedex France Tel. +33(0)3.20.43.45.03 - Fax +33(0)3.20.43.65.61 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- No virus found in this incoming message. Checked by AVG Free Edition. Version: 7.5.516 / Virus Database: 269.20.2/1273 - Release Date: 12/02/2008 9:31
[Wien] Problem after installation
Dear Julia First of all you should change the permission to the scripts, in this case nn. Did you execute this scripts as a super user (root)? Regards Ricardo On Wed, 2008-01-30 at 16:17 +0100, Julia Messel wrote: Dear Wine2k-Users, We just installed Wine2k on Ubuntu 7.10 on a commercial PC. If we try to initialize the calculation with [x nn] - nn-bondlength factor 2 [Execute] we get the following error-msg: Commandline: x nn Program input is: 2 Invalid null command. /usr/share/wienroot/Wien/nn: Permission denied. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /usr/share/wienroot/Wien/nn nn.def failed we set the permissions to 777 for the whole directory. We are able to modify the nn.def-file from the Wien2k-program Files - show all files - /usr/share/wienroot/Wien/nn/nn.def so i think the permissions for file and directory are OK. Can anybody help us? Best regards Julia Messel ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
