[Wien] problem with lapw2
Dear WIEN2k users, I have this problem when I run w2web. I calculate the band of ferromagnetic material CaCu3Fe4O12 with the space group #204(Im-3). I show the error message as follows. error: command /home/mizumaki/wien2k/lapw2 uplapw2.def failed stop error Please can someone help me to overcome this problem ? Best regards, On 2011/01/18, at 18:57, Peter Blaha wrote: The error message is misleading. It stems from the time where we detected from the case.inst file the value for case in parallel-calculations . Nowadays this is done by: setenv PWD $cwd set case= $PWD set case= $case:t if ($case == ) then echo ERROR: no case.inst-file - exit This means from the name of the current working directory. The error could be caused by a missing directory (filesystem) on the remote computer. Either the filesystem where your calculation resides is not mounted on one of the remote computers, or the NFS system is overloaded and temporarely cannot give byk the information, Try to use a SCRATCH variable pointing to a local directory to reduce NFS traffic. Am 18.01.2011 08:53, schrieb Aboudi Hamouda: Dear Wien2k users, I have this problem when I run parallel calculations. This arrive only with some systems and not all the systems. .. - starting parallel LAPW1 jobs at Mon Jan 17 23:27:58 AST 2011 running LAPW1 in parallel mode (using .machines.help) 4 number_of_parallel_jobs cn030(2) 283.001u 0.695s 4:44.13 99.85% 0+0k 0+0io 0pf+0w cn030(2) 286.373u 1.008s 4:47.76 99.87% 0+0k 0+0io 0pf+0w cn030(2) 296.787u 0.532s 4:57.78 99.85% 0+0k 0+0io 0pf+0w cn030(2) 281.630u 1.117s 4:43.13 99.86% 0+0k 0+0io 0pf+0w cn030(1) 128.725u 0.353s 2:09.25 99.86% 0+0k 0+0io 0pf+0w cn030(1) 125.805u 0.524s 2:06.68 99.72% 0+0k 0+0io 0pf+0w Summary of lapw1para: cn030 k=10 user=1402.32 wallclock=1408.73 0.259u 0.479s 6:57.75 0.1% 0+0k 0+0io 0pf+0w lapw2 -up -p (23:34:55) running LAPW2 in parallel mode ERROR: no case.inst-file - exit 0.009u 0.023s 0:00.06 33.3% 0+0k 0+0io 0pf+0w error: command /home/aboudi/wien2k/lapw2para -up uplapw2.def failed stop error It seems that wien2k can't find inst file. when I check my directory, I see the inst file. Please can someone help me to overcome this problem ? Best regards, ___ 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 ?679-51981-1-1 ?? ? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/164eea64/attachment.htm
[Wien] LAPW2 problem
Respected all users, I am trying to reproduce the results of a paper, related to compound ZnCdTe2 chalcopyrite compound. We are using WIEN_11_executables to run the choosing system. But when i use run_lapw on the command prompt i got the following error Sir their occurs some error in LAPW2 asverma at ubuntu:~/work/ZnCdTe2$ run_lapw hup: Command not found. LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Stack trace terminated abnormally. stop error asverma at ubuntu:~/work/ZnCdTe2$ Sir please help and suggest why it is so and how to remove this. Thanking you A. S. Verma -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/4e2fd3cc/attachment.htm
[Wien] LAPW2 problem
It is faster to search this forum for SIGSEGV, segmentation fault then to ask the question two times. without knowledge what you did, no one will be able to help. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;AJAY SINGH VERMA [ajay_phy at hotmail.com] Gesendet: Freitag, 3. Juni 2011 07:52 Bis: wien zeus Betreff: [Wien] LAPW2 problem Respected all users, I am trying to reproduce the results of a paper, related to compound ZnCdTe2 chalcopyrite compound. We are using WIEN_11_executables to run the choosing system. But when i use run_lapw on the command prompt i got the following error Sir their occurs some error in LAPW2 asverma at ubuntu:~/work/ZnCdTe2$ run_lapw hup: Command not found. LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Stack trace terminated abnormally. stop error asverma at ubuntu:~/work/ZnCdTe2$ Sir please help and suggest why it is so and how to remove this. Thanking you A. S. Verma
[Wien] bug for spaghetti for monoclinic CXZ lattices AND spin-orbit
Igor Mazin posted a bug report that the coordinates of k-points in a bandstructure calculation for a monoclinic CXZ lattice with and without spin-orbitare different. I could verify this problem and in the present version the k-points with SO are wrong. (this concerns only the length of the different directions or the coordinates in case.spaghetti_ene). Calculations for other symmetries, ... are not concerned. I fixed the problem by modification of SRC_lapw1/prtkpt.F and SRC_spaghetti/cartco.f which means that I adjusted spaghetti to be compatible with case.outputso, (which prints the k-points in conventional coordinates instead of primitive ones, as given in case.klist), but no longer with the old case.output1. Thus, when you apply the change in spaghetti, you must also apply it in lapw1 and rerun the bandstructure (x lapw1 -band), since the output1 file needs to be different!! Regards -- 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/ -- -- next part -- A non-text attachment was scrubbed... Name: prtkpt.F Type: text/x-fortran Size: 8259 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/a3458229/attachment.f -- next part -- A non-text attachment was scrubbed... Name: cartco.f Type: text/x-fortran Size: 3598 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/a3458229/attachment-0001.f
[Wien] new optimization scheme
Dear WIEN developers, I started using the new optimization scheme that is in mixer (MSR1a). In one calculation I had lines :FSUM : Sum of forces Fx,Fy,Fz 0.0 0.0 0.0 (and it worked well) Another calculation has lines like (1): :FSUM : Sum of forces Fx,Fy,Fz 0.0 0.0 -1466.20200 and in addtion some remark just after :RTO lines (2): Note: symmetry trapping I do not know yet whether it works good as the process is going on. Energy is decreasing, but forces still not. What these 1 and 2 mean and aren't they bad? Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru lyu at otf.fti.udmurtia.su http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] new optimization scheme
It is hard to say as you don't provide enough information. In the second case you apparently have a structure without a center of symmetry and something very, very bad is going on along the z axis as the sum of forces should be zero with OK RKMAX/RMT etc. On Fri, Jun 3, 2011 at 2:27 AM, Lyudmila V. Dobysheva lyu at otf.pti.udm.ru wrote: Dear WIEN developers, I started using the new optimization scheme that is in mixer (MSR1a). In one calculation I had lines :FSUM ?: Sum of forces Fx,Fy,Fz ? 0.0 ? 0.0 ? 0.0 (and it worked well) Another calculation has lines like (1): :FSUM ?: Sum of forces Fx,Fy,Fz ? 0.0 ? 0.0 ?-1466.20200 and in addtion some remark just after :RTO lines ?(2): Note: symmetry trapping I do not know yet whether it works good as the process is going on. Energy is decreasing, but forces still not. What these 1 and 2 mean and aren't they bad? Best regards ?Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru ? ? ? ?lyuka17 at mail.ru ? ? ? ?lyu at otf.fti.udmurtia.su http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] Compilation problems on Red Hat 4 with gfortran and gotolib
a) Please note: when you do not use ifort you probably loose half of the speed of the calculations. b) when using -lblas_lapw -llapack_lapw you are using probably another factor of ~5, so in total your calculations on a fancy new machine will run at the speed of a 10 year old processor. In any case, start out the installation WITHOUT mpi first (do you have a cluster with infiniband or only a single machine where mpi is not useful anyway??). Does the sequential compilation work ? It can always happen that there are some small incompatibilities between WIEN2k and gfortran; in particular gfortran supports by default only rather short lines (check previous postings on the mailing list about gfortran). If there are errors, do not attach a list of all (identical) error (this will exhaust us) nor include all compile.msg files, but you have to READ them yourself and if the messages do not help, provide the essential details. Just a list of ERROR lines is NOT enough like: SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1 SRC_trig/compile.msg:Error: Attribute at (1) is not allowed in a TYPE definition but in the compile.msg files there is more info (which line,) -- Some specific comments follow below, where you have given enough info: If you want to link a library, which is NOT in any of the default pathes, you have to provide the directories where these libraries are located. This can be done using eg. -L/opt/GotoBLAS2/ and of course it should not be -lgoto but either -lgoto2 or -lgoto2_nehalemp-r1.13 and similar you need to specify the directories for your mpi (-lpblas) compilation. Fortran Compiler: gfortran C Compiler: CC goto Libraries: /opt/GotoBLAS2/libgoto2.so /opt/GotoBLAS2/libgoto2.a /opt/GotoBLAS2/libgoto2_nehalemp-r1.13.so NOTE: recommended for R_LIB is -llapack_lapw -lgoto -llapack_lapw but lgoto doesn't exist in SRC_lib like lapack does and I assumed that blas, which is located in SRC_lib, is what you are looking for since blas is called gotoblas. Then when examining the individual compile.msg files I found the pertinent information to be: In SRC_lapw0: mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vx i35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o fftw_seq.o -ffree-form -O2 -L../SRC_lib -lpthread -static -L/usr/lib -L/usr/lib64 -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw /usr/bin/ld: skipping incompatible /usr/lib/libpthread.a when searching for -lpthread NOTE: This did not appear before I changed RP_LIB /usr/bin/ld: cannot find -lpblas NOTE: This DID appear before I changed it and it made no difference Rather clear after the explanations at the beginning. Errors of that sort are related to your system. In SRC_lapw2: Errors like the following, may on them. In file qdmft_tmp_.F:433 chd=chd+REAL(dmftdm(ikk)%mat(i,i), KIND=8)*vnorm 1 Error: 'mat' at (1) is not a member of the 'den_mat' structure Rather unclear to me (though I'm not the author of this subroutine). Maybe there is some previous error which explains this one ?? mat is a member of the den_mat structure (see line 20), but maybe gfortran does not like the allocatable in the definition of a structure ? In SRC_mixer: Not even a clue what the error is here: Fprojmsec.o: In function `fprojmsec_': Fprojmsec.f:(.text+0x231): undefined reference to `dposvx_' dposvx is part o lapack. So you did not link with a lapack library ... In SRC_telnes3: (NOTE: entire file text provided) gfortran -ffree-form -O2 -c describetask.f In file describetask.f:67 000),' mrad. 1 Error: Unterminated character constant beginning at (1) Most likely the lines are too long for gfortran (see
[Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib
The password is stored in $HOME/.w2wb/your_hostname/conf/w2web.users Most likely you can use htpasswd2 -b HOME/.w2wb/your_hostname/conf/w2web.usersusername password to add/change it. Am 02.06.2011 16:41, schrieb Osbaldeston, Ryan: Do you also know how to change the admin/password for w2web? I need to change it from my credentials to that of the client. -- 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] new optimization scheme
If you have inversion symmetry, then :FSUM should always be exactly zero, even when you have only partial (or wrong) forces. If you do not inversion, :FSUM should still be zero, but due to non-scf conditions or other problems with basis sets,... it might not be the case. The whole set of atoms could then accelerate and move freely through your unit cell (at least in one direction; since symmetry does not change in such cases). Fixing ONE atom would then avoid such movements. Am 03.06.2011 13:06, schrieb Lyudmila V. Dobysheva: Thank you, dear Laurence and Peter. In the case you gave there is nothing fixing the origin naturally along the z axis (I suspect). Yes, and the cell really seems to move freely during the process. I see which atom to pin. Do I understand correctly: If there exists a force in :FSUM (:FCHECK), it means that we should pin the cell in this direction. The line Note: symmetry trapping means only absence of inversion. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru lyu at otf.fti.udmurtia.su http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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] Warning in lapw1
Dear All, I have recently compiled the latest Wien2k 11 release, but have come across an unusual warning in case.output1 when running some larger cases (30 atoms or more): :WARN : WARNING: Not all eigenvectors are orthogonal Eigenvalue clusters in eigensolver = 7032153 0 0 0 \ 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 \ 0 0 0 Gap in eigensolver = 1.05489827340396041E-004 -1. -1.\ -1. -1. -1. -1.00\ 00 -1. -1. -1. -1.\ -1. -1. -1. -1.00\ 00 -1. -1. -1. \ -1. -1. -1. -1.\ -1. -1. Increase CLUSTERSIZE in SECLR4 Seclr4(Cholesky complete (CPU)) : 17.200112001.02 Mflops Seclr4(Cholesky complete (WALL)) : 17.251111672.48 Mflops Seclr4(Transform to eig.problem (CPU)) : 84.490 68401.62 Mflops Seclr4(Transform to eig.problem (WALL)) : 85.192 67837.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 213.210 36141.22 Mflops Seclr4(Compute eigenvalues (WALL)) : 213.585 36077.74 Mflops Seclr4(Backtransform (CPU)) : 9.500 28964.20 Mflops This warning appeared in the first iteration of the SCF cycle. I note that the CLUSTERSIZE is set to 600 in SECLR4, but don't understand why I see the warning here. Does anyone know what the cause is? I am running using MPI parallel over 24 cores. Will the parallelisation setup affect this cluster size problem? Thank you, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/48350205/attachment.htm
[Wien] Magnetic properties or 5d metals
If it gives a small U for a 5d system, it gives the expected result. The method is reliable if a) most of the considered electrons (5d) are localized within the atomic sphere and b) is only reliable when LDA+U is appicable, that means if atomic physics dominates and states are localized similar as in an atom. Spin-orbit ?? Am 02.06.2011 14:13, schrieb Pablo de la Mora: Dear WIEN users, Compounds with 5d metals have magnetic properties, but due to the extended nature of the 5d orbitals the calculations give non-magnetic results, includding the Hubbard U (Uh). I have calculated the Uh using the method proposed by G. Madsen and P. Novak: Notes about constraint LDA calculations to determine U http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf which gives me a small Uh. To stabilize the magnetic state I need to use an unphysically large Uh. Any suggestions? Is this method suggested by Madsen and Novak accurate? I have used in other compounds and it seems to give reasonable results, but these notes are not very clear (I could expand some issues in the notes to make them clearer). ___ 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] DOS
Dear Users I'm calculating the El Dens. but the error message appears. Commandline: x lapw2 -emin -1.0 -up Program input is: Segmentation fault 0.076u 0.004s 0:00.08 87.5% 0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw2 uplapw2.def failed help
[Wien] Volume optimization and Struct File
Hello All, I am working with the TiC example in the user guide. I run the StructGen command, the SCF calculations and then do the volume optimization. I notice that the case.struct file changes after volume optimization, however the lattice parameter in case.struct file doesn't match up with the optimized lattice parameter that is given by the .outputeos file. If we want to perform further calculations using a volume optimized structure, are we supposed to use the updated case.struct file that the program creates, or do we need to manually edit the case.struct file to provide the optimized lattice parameter given in the .outputeos file? Judy Cherian Graduate Student Florida State University/NHMFL Tallahassee, FL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/768d81f0/attachment.htm
[Wien] lapw2
Dear users I'm worried because I can not run the program more wien 2k. The error is always repeating itself. Problem may be the program Help Calculating 3irfe in /home/vandao/meus/3irfe on Fisica-Host-Wien2k with PID 3617 start (Fri Jun 3 17:58:53 BRT 2011) with lapw0 (40/99 to go) cycle 1 (Fri Jun 3 17:58:53 BRT 2011) (40/99 to go) lapw0 (17:58:53) 2.904u 0.040s 0:02.94 100.0% 0+0k 0+0io 0pf+0w lapw1 -up (17:58:56) 2.204u 0.324s 0:02.75 91.6% 0+0k 0+0io 0pf+0w lapw1 -dn (17:58:58) 2.196u 0.320s 0:02.74 91.6% 0+0k 0+0io 0pf+0w lapw2 -up (17:59:01) Segmentation fault 0.084u 0.004s 0:00.08 100.0%0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw2 uplapw2.def failed stop error
[Wien] Magnetic material relaxation, RMT, MAE calculations
Dear users, I am really wondering if we have to relax structure everytime when calculating magnetic materials. When relaxed, the magnetic properties, especially K value, become too far from experimental data; K value calculated from not relaxed structure is also far from the experimental one. I tried force theorem as well, but that is still far from the experimental data too. Everytime my calculated K value is reversed. For example, energies for 001 and 100 are compared and used to calculate K. But I do not understand why the energy for 100 is lower than that of 001. Experimentally, 001 is stable for MnAl. And another qeustion is about RMT. Is it okay to change RMT to fit experimental data? I tried several times to fit experimental one, but still question myself if that is okay. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/57277182/attachment.htm
