[Wien] Hi
Greetings from Prof Rajagopalan I installed BoltzTraP code without any problem. I like to run for Al I generated the data using Wien When I gave the command ./x_trans BoltzTraP I got an error COULD NOT OPEN FILE 5 ERROR IN OPENING FILE Will some one help me how to overcome Thanking you in advance Regards Rajagopalan -- * Dr M.RajagopalanConsultant (DRDO Project)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709*Believe Me, though I pass away, My bones in My tomb will be speaking, moving and discussing your welfare. Go where ever you like, around the wide world, over the seven seas, I am always with you. My abode is in your heart. Always worship Me who is seated in your heart as well as the heart of all other beings. Blessed and fortunate indeed is he, who knows Me thus -- Shirdi Sai Baba. ___ 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] Hi
Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna Univer sity ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
Sorry The space group is 189 Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
Dear Peter Thanks Now it is running Regards Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
Dear Developers Greetings from Rajagopalan Chennai Recently we have installed WIEN2K in our DELL server We are using version wien2k_ 12.1 We compiled without any error and tested for number of systems. We are now running for a system Co2FeSi We are facing the problem of plane wave exhausted From your previous mail I replaced lopw.f in SRC_lapw1 I compiled again the whole code Still I face the same problem The system is running with out any problem in the previous versions How to overcome this problem Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ 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] How to do Site Configuration In Ubuntu 12.04
You missed - sign It should be -lmkl_lapack95 On Fri, Apr 5, 2013 at 3:56 AM, vishal jain vjain...@gmail.com wrote: Dear Sir Thank you sir as you suggest i have done now i'm getting nrl@nrl-Vostro-220s-Series:~$ cd WIEN2k nrl@nrl-Vostro-220s-Series:~/WIEN2k$ ./siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Fri Apr 5 13:09:11 IST 2013 Wien Version: WIEN2k_12.1 (Release 22/7/2012) System: linuxifc S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching You have the following mkl libraries in /home/nrl/intel/composer_xe_2013.3.163/mkl : /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_gf.so /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_blas95.a /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_vml_p4p.so . . . http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32 -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread S Save and Quit Q Quit abandon changes To change an item select option. Selection: After i select R (compile all) than getting these errors /lib/ia32 -pthread lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread ifort: error #10236: File not found: 'lmkl_lapack95' make[1]: *** [filtvec] Error 1 make[1]: Leaving directory `/home/nrl/WIEN2k/SRC_filtvec' make: *** [real] Error 2 On Fri, Apr 5, 2013 at 11:15 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: You say: I have installed ifort + mkl Where did you install it ??? (in which directory) ??? It seems, siteconfig cannot find it in the default /opt/intel/ path Once you know, where it is, change into the installation directory and look for the configuration script compilervars.sh. Find out the complete pathname and put a line as suggested previously into ~/.bashrc source your-path/compilervars.sh intel64 then logout/login again and check: which ifort echo $MKLROOT Am 05.04.2013 06:47, schrieb vishal jain: I do as you mention but observed same error SRC_sumhfpara/compile.msg:**make: *** [complex] Error 2 SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127 SRC_supercell/compile.msg:**make: *** [supercell.o] Error 127 SRC_symmetry/compile.msg:make: *** [symmetry.o] Error 127 SRC_symmetso/compile.msg:make: *** [symmetso.o] Error 127 SRC_telnes3/compile.msg:make: *** [modules.o] Error 127 SRC_tetra/compile.msg:make: *** [reallocate.o] Error 127 SRC_trig/compile.msg:make: *** [rhomb_in5.o] Error 127 SRC_txspec/compile.msg:make: *** [reallocate.o] Error 127 SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127 SRC_vecpratt/compile.msg:make: *** [real] Error 2 SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127 SRC_vecpratt/compile.msg:make: *** [complex] Error 2 SRC_structeditor/SRC_**ncmsymmetry/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_**readwrite/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_**struct2mol/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/SRC_**structgen/compile.msg:make: *** [module.o] Error 127 in P configure Parallel execution i choose * Configure parallel execution * These options are stored in parallel_options of WIENROOT You can change
Re: [Wien] error in lapw2 - parallel
Dear Friend, Thanks for all your help I changed the parallel_option and now I am able to run parallel I donot find words to thanks you and all others who helped me to solve the problem Regards and greetings Raja On Fri, Mar 22, 2013 at 11:18 AM, Lyudmila Dobysheva lyuk...@mail.ruwrote: 22.03.2013 13:38, Mathrubutham Rajagopalan wrote: There is no scf1 and output1 files after running lapw1 This means that lapw1 already does not work. So, again, 1. Check the file in directory /home/raja/wien2k/ parallel_options there should be like: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Send us what is this file in your case 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p and send us the output in terminal and error files if nonzero 3.Look at output of lapw0, error file of lapw0 and send us if it is under question. Best wishes 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), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] error in lapw2 - parallel
Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntuk=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/c2072958/attachment.htm
[Wien] error in lapw2 - parallel
Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c(11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/945c5d3e/attachment.htm
[Wien] error in lapw2 - parallel
Dear Dr Gavin Thanks for the response The error file is empty I included the -traceback option current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Kindly suggest regards Raja On Fri, Mar 22, 2013 at 12:19 PM, Gavin Abo gsabo at crimson.ua.edu wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start(Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c(11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL
[Wien] error in lapw2 - parallel
Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/**Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','**formatted',0 7,'Cu.vorb','unknown','**formatted',0 8,'Cu.clmval','unknown','**formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','**formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','**formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','**formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/**Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1(Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- */ Dr M.Rajagopalan Emeritus Scientist
[Wien] error in lapw2 - parallel
Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/_**_Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','__**formatted',0 7,'Cu.vorb','unknown','__**formatted',0 8,'Cu.clmval','unknown','__**formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','**__formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','__**formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','__**formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/_**_Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu** wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote
[Wien] error in lapw2 - parallel
Hello Dear This is the output in terminal after lapw2 raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed raja at ubuntu://home/raja/work/Cu$ ls -x There is no scf1 and output1 files after running lapw1 Regards Raja On Fri, Mar 22, 2013 at 2:48 PM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes 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), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/1fe20fee/attachment.htm
[Wien] error in lapw2 - parallel
I am waiting for your reply Raja Sent from my iPad On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes 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), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) 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
[Wien] error in compilation
Dear Dr Gavin, Thanks for your response As per your suggestion I modified but still I am getting the same error can not open include file mkl_vml_fi Will you kindly suggest Regards and greetings Rajagopalan On Fri, Mar 15, 2013 at 6:25 AM, Gavin Abo gsabo at crimson.ua.edu wrote: Try the following shown below. On 3/15/2013 1:01 AM, Mathrubutham Rajagopalan wrote: Dear Developers and Users, Recently we purchased a DELL power edge T620 server . We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used Composer_xe_2013.2.146 options used: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML - LD_LIBRARY_PATH=/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -I /opt/intel/composer_xe_2013.2.146/mkl/include R_LIB (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread we tried to install Wien2k_12.1 version and we are getting the following errors, which is attached herewith. kindly suggest how to rectify the errors. Thanking you in advance * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130318/f123f1b8/attachment.htm
[Wien] error in compilation
Dear Developers and Users, Recently we purchased a DELL power edge T620 server . We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used Composer_xe_2013.2.146 options used: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML - LD_LIBRARY_PATH=/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 R_LIB (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread we tried to install Wien2k_12.1 version and we are getting the following errors, which is attached herewith. kindly suggest how to rectify the errors. Thanking you in advance * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130315/1d219b60/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: compilation errors Type: application/octet-stream Size: 3142 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130315/1d219b60/attachment.dll
[Wien] Hi
Dear Developers and users, Greetings from Rajagopalan Anna University Chennai I have a query. I will be thankful if any one offer me a suggestion or solution. I am interested in a system Co2FeSi whose space group is 225 The following positions I used Co0.25 0.25 0.25 Fe 0.5 0.5 0.5 Si 0.0 0.0 0.0 Every thing went of well I created a super cell with 16 atoms I interchanged one position of Si and Fe The structure is cubic with space group 221 Pm-3m This agrees well with the experimental observation Now I want to interchange one Co, one Fe and one Si I like to introduce a disorder in the system As per the experimental results the resulting structure is A2 the space group is 229 But I am unable to get this structure It is going to space group 12 Cm I will be thankful if I get some suggestion from the developers as well as users Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepetgreetings* * Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130213/752db342/attachment.htm
[Wien] Hi
Dear Developer and user of WIEN Greetings fronm Prof M Rajagopalan We have some problem in the installation We have INTEL core I3 with 500 GB hard drive and 4 GB RAM It is loaded with OPEN SUSE 11.1 We like to install WIEN 11.1 version with ifort 9.0.033 and mkl 9.0 Already we have installed in a number of systems with out any problem Now we get the following error *Compile time errors (if any) were:* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Unrecognized token ' ' skipped* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_hf/compile.msg:make: *** [real] Error 2* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Unrecognized token ' ' skipped* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_hf/compile.msg:make: *** [complex] Error 2* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_hf/compile.msg:make: *** [rp] Error 2* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_hf/compile.msg:make: *** [cp] Error 2* *SRC_kgen/compile.msg:fortcom: Error: create_filehf.f, line 7: Syntax error, found ':' when expecting one of: LABEL END-OF-STATEMENT ; BLOCK BLOCKDATA PROGRAM TYPE COMPLEX BYTE CHARACTER ...* *SRC_kgen/compile.msg:make: *** [create_filehf.o] Error 1* *SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw0/compile.msg:make: *** [seq] Error 2* *SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw0/compile.msg:make: *** [para] Error 2* *SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw1/compile.msg:make: *** [rp] Error 2* *SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw1/compile.msg:make: *** [cp] Error 2* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Unrecognized token ' ' skipped* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw2/compile.msg:make: *** [real] Error 2* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Unrecognized token ' ' skipped* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw2/compile.msg:make: *** [complex] Error 2* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw2/compile.msg:make: *** [rp] Error 2* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw2/compile.msg:make: *** [cp] Error 2* Kindly give a solution Thanking you in advance Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130205/65d247b7/attachment.htm
[Wien] Hi
Dear Dr Blaha, Greetings from Rajagopalan Anna University Chennai I am doing the Band structure calculation for Co2FeSi The space group is 225 The lattice parameter is taken from the x-ray work I like to see the half metallicity in the compound I did LDA, GGA and LSDA+U By doing doing LSDA+U I am able to see half metallicity in the compound and I am able to get the gap also Next I like to calculate the elastic properties Here I am facing a problem I am getting a negative value for C44 and C11 -- C!2 is also negative This means that the system is not stable in this structure I repeated the calculation number of times and I am getting the same result I calculated the elastic properties for number of A3B compounds and checked with the reported results I get a good agreement I donot know why for this compound namely Co2FeSi I am getting such a result Will you kindly tell me the possible reason As per x-ray results the space group is 225 for Co2FeSi and it is stable Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121212/3bfe33c1/attachment.htm
