Re: [Wien] labels
I think that gives the numerical z values of the contour lines, where the units of those values should depend on the case.in5 input (see section 8.11.3 Input in the Wien2k 13.1 usersguide [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]). As the userguide says, if the input is a density (case.clmsum or case.clmval), then the units are e/a.u.^3 for ATU or e/angstrom^3 for ANG. If the input is a potential (case.r2v, case.vcoul, or case.vtotal), then units are Ry for ATU. Dears users: I would like to know what is the physical meaning of the labels on the plot of the electron density (when is useed the option Contur-plot) ___ 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] STM simulation in wien2k
Maybe Appendix A. STM Image Simulations: Theory Implementation in the dissertation by one of Prof. Marks students at the following link is of interest to you: http://www.numis.northwestern.edu/thesis/ThesisAndresHD.pdf However, I don't know if the lapw2STM code is available to the public. On 6/27/2014 3:35 AM, Gang Li wrote: Dear wien2k users and administrators I am interested to know the detailed procedure of simulating STM images in wien2k. I did some research on google, and learned that the key quantity to be calculated is the partial charge density in a given energy range. This range is defined by the bias voltage of the simulated STM measurement. The command to be issued is “x lapw2 -emin V_bias”. The above is all I know for the moment. Can anyone give me a detailed description of “how to” step by step. In addition to the calculation, I would also like to know how to plot the STM image in both experimental modes, i.e. constant current and constant height modes. Thanks in advance Gang Li ___ 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] Guidance require for structure generation
FYI, there is also the Determining Structure from Symmetry slides in the The International Tables for Crystallography lecture notes at: https://chemistry.osu.edu/~woodward/chem_754_files/Page405.htm ___ 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] (no subject)
That could happen if the format of the cif file is not compatible with cif2struct or the cif file is bad (has incomplete information) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10456.html]. You could try to make a compatible cif file with VESTA as mentioned in the previous post: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10478.html Or you could open the cif file in a text editor or a cif editor like the Bilbao Crystallographic Server's Structure Data Converter Editor [http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php] to view the structure information, then you could enter all the needed structure information directly into StructGen. On 7/7/2014 5:14 AM, sikandar azam wrote: Dear All Please help me, when i give the command cif2struct .cif wrong syntax in _symmetry_equiv_pos_as_xyz: record 9 component 1 i get this problem. so please help me that whats wrong with the file. with regards sikander ___ 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] (no subject)
It is looking for the Wien2k executable file called 'nn' in the directory '/home/mohamed/Desktop/wien/', but cannot find it, which is why you are getting the error 'Command not found'. The WIENROOT environmental variable in .bashrc might not be pointing to the directory of the Wien2k installation [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08229.html] or Wien2k might not be completely installed [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07874.html]. On 7/8/2014 6:55 PM, Karima Karim wrote: Dear after l'instaltion of wien2k -11 I have this problem Commandline: *x nn * Program input is: *2 * /home/mohamed/Desktop/wien/nn: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/mohamed/Desktop/wien/nn nn.def failed what this problem please thanks ___ 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] elastic-phase_transition
Did you read the information at the links: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10833.html http://www.wien2k.at/reg_user/unsupported/(Elastic constants under Physics) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html On 7/9/2014 3:55 AM, MAHDI SALMANI HIRMAND wrote: Dear Prof. Blaha, Is there a Package for finding elastic constants of symmetries with WIEN2k? Is there a Package for finding the Pressure of phase transition with WIEN2k? Your's Mahdi ___ 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] Reg: Error in lapw0_mpi installation of wien2k 13.1
cd /PATH-TO-FFTW3/lib/ grep -e fftw_alloc_complex * Binary file libfftw3.a matches This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a library (i.e., -lfftw3). I think two possible causes might be that the wrong fftw3 library is referenced or fftw3 library was not compiled in a compatible way. Regarding wrong fftw3 library, you could try replacing -lfftw3 with /opt/apps/fftw3/lib/libfftw3.a This would tell the linker to use this libfftw3.a instead of another libfftw3.a, should more than one exist on your system. Regarding incompatible fftw3 library, you could try to recompile fftw3 with the same compilers used for Wien2k. What fftw3 version are you using? It might also be that the include file has changed if you are using the latest fftw3 version (3.3.4) instead of 3.3.3, which results in a problem similar to that observed in Wien2k 12.1 [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06147.html]. Hope that helps and good luck. On 7/13/2014 11:00 PM, vijaykumar gudelli wrote: Dear Wien2k users, We are trying to install wien2k 13.1 in a CENTOS6 machine. We could able to install all the parameters without any error except lapw0_mpi. It was showing the following error. fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_': fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init' fft_modules.F:(.text+0xbf): undefined reference to `fftw_mpi_local_size_3d_f03' fft_modules.F:(.text+0xd0): undefined reference to `fftw_alloc_complex' fft_modules.o: In function `fftw_parallel_mp_c3fft_': fft_modules.F:(.text+0xc90): undefined reference to `fftw_mpi_execute_dft' fft_modules.F:(.text+0x1647): undefined reference to `fftw_mpi_execute_dft' fft_modules.F:(.text+0x3578): undefined reference to `fftw_mpi_plan_dft_3d_f03' fft_modules.F:(.text+0x3f8e): undefined reference to `fftw_mpi_plan_dft_3d_f03' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/home/kull/wien2k/SRC_lapw0' make: *** [para] Error 2 Here is my OPTIONS file: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -xAVX -O3 current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -xAVX -O3 current:FFTW_OPT:-DFFTW3 -I/opt/apps/fftw3/include current:FFTW_LIBS:-I/opt/apps/fftw3/include -L/opt/apps/fftw3/lib -lfftw3_mpi -lfftw3 current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -lmpi $(FFTW_LIBS) $(R_LIBS) current:MPIRUN:/opt/apps/openmpi/intel/bin/mpirun -np _NP_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Thanks in advance -- -- _Regards_ V. K. GUDELLI vkgude...@gmail.com mailto:vkgude...@gmail.com INDIA ___ 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] Xcrygen compilation
Can you tell us what kind of systems this happens on and what the errors are? The information might be helpful to others. I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a ubuntu 64 bit 14.04 LTS system. I just downloaded xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from the xcrysden website, extracted it with tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz, removed the xcrysden block in .bashrc for 1.5.53, ran xcConfigure.sh in the bin folder of the xcrysden installation to create a new xcrysden block for 1.5.60 in .bashrc, reloaded the new .bashrc settings (by closing terminal and opening a new one), and finally I ran xcrysden. It opens fine without any errors, but maybe I have to do other things to encounter the problems that you refer to. Has anyone worked through a .configure (or similar) script for Xcrygen. The shared semishared versions on the web page are not that compatible with recent systems, and I hate (am too lazy) to start editing makefiles by hand. ___ 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] Xcrygen compilation
Correction: xcConfigure.sh should be in the scripts folder not the bin folder. On 7/16/2014 4:04 PM, Gavin Abo wrote: Can you tell us what kind of systems this happens on and what the errors are? The information might be helpful to others. I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a ubuntu 64 bit 14.04 LTS system. I just downloaded xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from the xcrysden website, extracted it with tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz, removed the xcrysden block in .bashrc for 1.5.53, ran xcConfigure.sh in the bin folder of the xcrysden installation to create a new xcrysden block for 1.5.60 in .bashrc, reloaded the new .bashrc settings (by closing terminal and opening a new one), and finally I ran xcrysden. It opens fine without any errors, but maybe I have to do other things to encounter the problems that you refer to. Has anyone worked through a .configure (or similar) script for Xcrygen. The shared semishared versions on the web page are not that compatible with recent systems, and I hate (am too lazy) to start editing makefiles by hand. ___ 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] Fwd: Fw: Confusion relating to MULT
I am not clear what is the role of this MULT. Equivalent atoms mean here ?. I would be glad if you can ellaborate this term more. Yes, that is what it means, and that is what it says in the Wien2k 13.1 usersguide on page 41 (pdf page 58) [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]: multiplicitynumber of equivalent atoms of this kind ___ 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] Fwd: 3D Fermi surface -reg
Is File-Close available? If so, a structure might already be open in xcrysden, which disables the Open Wien2k option in the File menu and clicking Close can make Open Wien2k-Fermi Surface highlightable again. If that does not fix the problem, xcrysden has its own mailing list [http://www.xcrysden.org/XCrySDen.html#mailing-list], and a post there might receive a more insightful response about what things can disable option from the xcrysden developer. On 7/22/2014 9:22 PM, Murugan Sundareswari wrote: Hi We are working with wien2k 13.1 and xcrysden version1.4.1. We have seen the mails from wien forum regarding fermi surface. But for us in xcrysden window *open wien2k *option from file menu is *doesn't highlighted. *We have checked the same in another xcrysden version 1.5.17 but we got the same problem. Can you please guide me how to plot 3D fermisurface plot by using xcrysden ___ 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] pbs_tmrsh x ssh
It seems to me that pbs_tmrsh is only available on systems that have PBS Professional. There is information about it in the PBS Professional support documentation (Reference Guide and User Guide) on Altair's PBS Works website: http://www.pbsworks.com/(S(k4q1hy4krq5yn3rw0qjyvcmg))/SupportDocuments.aspx I would say replace ssh by pbs_tmrsh in siteconfig and see what happens; either it works as an ssh replacement or it doesn't. On 7/23/2014 2:43 PM, Laurence Marks wrote: Hint: man pbs_tmrsh. I don't have it, and in fact I cannot find a web page with it anywhere. If you can find a link post it? On Wed, Jul 23, 2014 at 3:07 PM, Luis Ogando lcoda...@gmail.com mailto:lcoda...@gmail.com wrote: Dear Wien2k community, SSH is forbidden in my computation center due to misuse. I tried the hopen suggestion given by Prof. Marks to circumvent the ssh use without success. By now, I am only able to use one cluster node each time (as in a SMP machine), but the guys from computation center said that pbs_tmrsh could be a possible alternative to ssh among the nodes. Well, I would like to know if someone has any experience in using pbs_tmrsh with Wien2k. Any hint or advice ? All the best, Luis -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] Heat Capacity
As far as I know, not with the current versions (13.1 or later) of Wien2k. Maybe with the next release [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10640.html]? Unfortunately, the next version is apparently taking longer than originally estimated [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10648.html], so we are patiently waiting for it to become available. However, if you search the internet, you should find that Wien2k is used in conjunction with the Gibbs software [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html]. If you see the Gibb2 documentation [http://azufre.quimica.uniovi.es/software.html#gibbs2], you can see that it has: The calculated properties are: ... 11:Cv(J/molK) *Constant volume heat capacity*, Cv = (dU/dT)_V = Cv_vib + Cv_el +... ... 19:Cp(J/molK) *Constant pressure heat capacity*, Cp = (dH/dT)_p = C_v * (1+ alpha * gamma * T). On 7/25/2014 2:35 AM, MAHDI SALMANI HIRMAND wrote: Dear Prof. Blaha, Is it possible to calculate Heat Capacity at constant pressure or volume with WIEN2k package? Your's, Mahdi ___ 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] hup: command not found and invalid command
hup: Command not found is not a problem: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06444.html Invalid null command might be due to a problem with csh, maybe it is using an exotic version: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00132.html On 7/31/2014 2:15 AM, kevin chester wrote: Dear wien2k users, I installed a wien2k version 10 on a Ubuntu 12.04 LTS using Ifort and MKL non-commercial. There was no error during compilation. But during the initialize calculations an invalid null command appears #using the x nn Invalid null command. specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] DSTMAX: 20.0 ATOM 1 Ti ATOM 2 C RMT( 1)=2.09000 AND RMT( 2)=1.85000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 2 C ATOM 1 Ti RMT( 2)=1.85000 AND RMT( 1)=2.09000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 NN ENDS 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w #using the x sgroup Commandline:*x sgroup* Program input is:** Invalid null command. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w #also in the SCF cycle hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: .16306593 CTEST: .9223692 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 1 1 in cycle 3ETEST: .08153297 CTEST: -.0004331 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 1 1 in cycle 4ETEST: .081550945000 CTEST: -.0004820 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 1 1 1 stop ___ 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] error in factorization while executing BoltzTrap
Maybe the BoltzTraP interpolation scheme (src/fite4.F90) has failed because your k-mesh is too course. You could try increasing the number of k-points to create a fine k-mesh (x kgen) followed by regenerating case.energy[up/dn] (x lapw1 [-up/-dn]) [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html] before running BoltzTraP again (path-to-BoltzTrap/x_trans BoltzTraP [-up/-dn]). On 8/6/2014 12:26 AM, dp rai wrote: Dear wienkusers I am trying to calculate the transport properties of Fe2MnCrSi compound. While executing BoltzTrap I encounter some error like error in factorization. May I kindly know how to solve this problem. With regards DP Rai India ___ 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] elastic properties problems
The reason for the error ls: pas de correspondance (French) or ls: No match (English) is probably because the command ls eos_*.struct | cut -c 1-9 in eos.job cannot find the eos_*.struct files. I believe the eos_*.struct files should be created by elast_setup (when it internally executes setelast), but it seems that your setelast executable may be failing to create the eos_*.struct files. So some possible causes of the problem and their solution might be: a) A compiler bug - Can try different Fortran compiler versions b) Bad executable - Can try different optimization flags (e.g., -O2 instead of -O3) - Can try different compiler settings (e.g., static instead of dynamic libraries, or vice versa) c) System issue - Can try a different computer - Can try a different Linux operating system - Can try English language locale (en_US) [http://forums.fedoraforum.org/archive/index.php/t-258791.html] as other language locale can sometimes cause problems d) Bad program input - Enter good input Hope that helps and good luck. /I'm using Wien2k_13 and i have this prob when i try to execute the eos.job after the elast_setup ls: pas de correspondance ! / ___ 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] error in lapw1
As a reminder, lattice constants in the case.struct file are always in bohr. The unit=ang' is only used by w2web, which is a flag that tells the program if the value should be converted or not for display in StructGen. [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html] On 8/19/2014 8:39 PM, Oleg Rubel wrote: It seems that you have units set to Angstroms (unit=ang), but the actual values are in Bohr (8.178738 Ang would be too much). Oleg On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang miz...@eng.ucsd.edu wrote: Dear Professor and all users, I just installed the WIEN2K package and everything seems fine when I tried to run the example TiC through w2web except the error in lapw1 like following: start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go) lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w stop error My struct. file is like this: F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.178738 8.178738 8.178738 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti NPT= 781 R0=0.5000 RMT=2.1700 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 C NPT= 781 R0=0.0001 RMT=1.7700 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 Can anyone give me any clue for that error? Thanks a lot and Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu Group website: http://ne.ucsd.edu/smeng/ ___ 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] error in lapw1
As it says, the problem is that it cannot open the TiC.vector file in the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem might with how you defined SCRATCH, probably you should set it to use the current case directory [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01470.html]. This is the detail error in the lapw1.error file. Error in LAPW1 'INILPW' - can't open unit: 10 'INILPW' -filename: /work/02212/miz016/WIEN2K/data/scratch/TiC.vector 'INILPW' - status: unknown form: unformatted 'LAPW1' - INILPW aborted unsuccessfully. ___ 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] (no subject)
'LAPW1 crashed' is commonly from a preceding error like rsh: command not found [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01194.html] or can't open unit [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01445.html] or lapw1c: command not found [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011821.html] Since there is a multitude of possible causes, probably nobody can help as you can see without additional information (like that shown in STDOUT, dayfile, or error files). On 8/20/2014 12:24 AM, kalsoom Khan wrote: Dear All Please help me, I am doing calculation using mBJ, the calculation for the first step is OK, but when i do the second step i get this problem lapw1 crash Even i tried the mBJ calculation for 7 compound... but getting the same problem. so please help me that how to solve this.. with best regards sikander ___ 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] mBJ Calc.
What Wien2k version is this occurring with? I 'assume' you are using 13.1. Hopefully, you are not using 12.1, because mBJ sometimes did not work in that older version due to a bug [ http://www.wien2k.at/reg_user/updates/ ]. What Intel Fortran compiler version are you using? I suspect that the problem is caused by the compiler making a bad lapw0 executable. That might happen if the compiler has a bug or bad compiler settings are used [ http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html ]. Of course, the segmentation fault [ http://en.wikipedia.org/wiki/Segmentation_fault ] might also happen because of other things like not having enough random access memory (RAM) [ https://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ ]. Do you have enough free memory [ http://www.cyberciti.biz/faq/linux-check-memory-usage/ ]? Is your Linux 32 or 64 bit? Traditionally, 32 bit Linux cannot recognize more than 4 GB of RAM, even though you might have more physical memory than that in your computer case. Though, some modern Linux distributions can get around that [ http://linuxlookup.com/howto/use_more_4gb_memory_ubuntu_linux_32_bit ]. I think it is not likely a problem with your calculation setup and steps, or your other mBJ calculations run fine except this one? On 8/21/2014 1:40 PM, hüsnü kara wrote: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libifcore.so.5 2C9BD1F8 Unknown Unknown Unknown libifcore.so.5 2C9E58F8 Unknown Unknown Unknown libifcore.so.5 2CA12CFC Unknown Unknown Unknown libifcore.so.5 2CA108AA Unknown Unknown Unknown lapw0 00444DA5 MAIN__ 885 lapw0.F lapw0 00401D7C Unknown Unknown Unknown libc.so.6 003B17821A05 Unknown Unknown Unknown lapw0 00401C79 Unknown Unknown Unknown stop error 21 Ag(u 2014 22:38 tarihinde t...@theochem.tuwien.ac.at mailto:t...@theochem.tuwien.ac.at yazd?: What do you mean by It doesn't work? Which problem occurs? On Thu, 21 Aug 2014, hüsnü kara wrote: Dear Wien Users, I tried to get mBJ Calculation for non-polarized case. 1- StructGen 2- Initialization Calc. 3- Run Scf 4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps It doesn't work. Please. Insides of some files are below: inm.vresp: PRATT 0.0 NO (BROYD/PRATT, extra charge (+1 for additional e), norm) 1.00mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY in0: TOT 28(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) R2V IFFT (R2V) 60 60 601.00 1min IFFT-parameters, enhancement factor, iprint in0_grr: TOT 50(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) R2V IFFT (R2V) 60 60 601.00 1min IFFT-parameters, enhancement factor, iprint inm: PRATT 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY r2V: exchange correlation potential BY 15. ITERATION (NORM: CLM=CLM*R*R) ATOMNUMBER = 1 NUMBER OF LM 5 VLM(R) FOR L 0 M= 0 -6.053303198190E-08-6.272629454912E-08-6.499597625308E-08-6.735637908397E-08 -6.982050077048E-08-7.237554738482E-08-7.503021850388E-08-7.779474999582E-08 -8.066836205066E-08-8.365904124296E-08-8.677068320155E-08-9.000927700758E-08 Are there any problems in these files? Best regards, -- Hüsnü Kara ___ 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] error in x lstart
Looks to me that your atomic positions are in the hexagonal setting, when they need to be in the rhombohedral setting [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html] and your hexagonal lattice constants seem fine. On 8/24/2014 11:01 AM, Minghao Zhang wrote: Hi all, *I encountered a problem while I run the initialization process for LiCoO2 structure through w2web.* * * *Here is my structure file:* LiCoO2 R LATTICE,NONEQUIV.ATOMS: 3166_R-3m MODE OF CALC=RELA unit=ang 5.310133 5.310133 26.550663 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Li NPT= 781 R0=0.0001 RMT=1.0100 Z: 3.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.0001 Y=0. Z=0.5000 MULT= 3 ISPLIT= 4 -2: X=0. Y=0.5000 Z=0.0001 -2: X=0.5000 Y=0.0001 Z=0. Co NPT= 781 R0=0.5000 RMT=1.3000 Z: 27.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.2400 MULT= 6 ISPLIT= 8 -3: X=0. Y=0. Z=0.7600 -3: X=0. Y=0.2400 Z=0. -3: X=0. Y=0.7600 Z=0. -3: X=0.2400 Y=0. Z=0. -3: X=0.7600 Y=0. Z=0. O NPT= 781 R0=0.0001 RMT=0.6300 Z: 8.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 *I set the RMT value automatically with 0% reduce. Everything is fine until I did the lstart initialization. If I set a higher cutoff energy between -6Ry~-10Ry, it always warn me that some of the atom core level leakage like following:* SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state :WARNING: 0.106 Co CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 3S -7.621-7.378 :WARNING: 0.011 OCORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy LSTART ENDS 0.212u 0.056s 0:00.31 83.8% 0+0k 0+0io 0pf+0w *But if I further lower down the cutoff energy, like -11 or -10.5 it will give the error like following:* SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (24): end-of-file during read, unit -4, file stdin Image PCRoutineLineSource lstart 004AD8FD Unknown Unknown Unknown lstart 004AC405 Unknown Unknown Unknown lstart 0045B510 Unknown Unknown Unknown lstart 00426E6F Unknown Unknown Unknown
Re: [Wien] (no subject)
Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst The commands are given in section 4.5.4 Antiferromagnetic (AFM) calculations of the Wien2k 13.1 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. but when i give the command runafm_lapw -p -orb -ec 0.1 stop error case.inclmcopy files not found. please guide me where is the problem.. It seems to be telling you exactly what the problem is, which is that it cannot find the file called case.inclmcopy. In section 9.6 clmcopy of the Wien2k userguide, it tells you that case.inclmcopy is created by x afminput, which most likely means that you forgot to accept this step (by entering y to do you want to perform an antiferromagnetic calculation ?) during the initialization (initialize calc. in w2web or init_lapw). If the problem is not caused by that, then you need to determine why x afminput has failed to create the file (bad input? using old buggy Wien2k version? bad compile? ran out of disk space? etc.). ___ 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 remedy LAPW2: semicore band-ranges too large?
See: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10561.html On 8/30/2014 9:14 PM, Bing Zhou wrote: Dear all, The run_lapw failed with the following error message as: LAPW2: semicore band-ranges too large (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error Could you please help with solving it? thank you in advance! Bing ___ 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] Calculation about the effect of external magnetic field
You did Dr. Pieper's exercise [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11090.html ]? For example: muB = ~5.7884*10^-5 eV/T [ http://en.wikipedia.org/wiki/Bohr_magneton ] muB*Bext = (5.7884*10^-5 eV/T)*(10 T) = 5.7884*10^-4 eV Likely the point is, say you plot DOS with an energy range of -5 to 5 eV with 1 eV major increments. Probably, you are not going to see any change in the DOS plot with a 10 T field. muB*Bext would likely need to be on the order of about 0.1 eV (corresponding to Bext = ~1728 T) to see any change with that energy range scale. If on the other hand the plot of your DOS was say plotted with an energy range of -10*10^-3 eV to 10*10^-3 eV with 1*10^-3 eV increments, then the change with a 10 T field would probably be noticeable (unless it is overwhelmed by noise in the numerical calculation [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09466.html ]). So you need to either change the energy scale of your plots or increase the magnetic field value to see the effects. On 9/3/2014 7:31 PM, ??? wrote: Dear Dr. Martin Pieper, Thank you for your help! For my calculation, I have ever tried different values of magnetic field ( 0.1 T, 1T, and 10T) and all of them have no effects on the electronic structures such as DOS, or bandstructures e.g. So you mean I should try a even larger magnetic field ? Thank you again! Best Regards, Yanli ___ 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] TiC calculation with dstart
If you compiled with ifort using -traceback, there is usually a forrtl error message like the one at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10716.html or an error message in the dstart.error file like the one at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01227.html Without additional information like that, there is not enough information given to specifically say how the problem might be solved. Only in general, it can most likely be solved by fixing your Wien2k installation or fixing your initialization of the calculation, whichever the case may be as the error might be caused by a problem with either one. On 9/10/2014 11:38 PM, Naoto Takanashi wrote: Dear WIEN2k users: I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04 on VirtualBox. I tried the TiC calculation, but it doesn't work. When I click the x dstart on the page of initialize calculation with w2web, this is displayed. x error: command /home/**/WIEN2k/dstart dstart.def failed x Then I open view TiC.outputd and cp TiC.in0_std TiC.in0, and there is x System Error Can't read file //home/**/WIEN2k/TiC/TiC.outputd x I could not solve this problem by myself. Please help me! Regards Naoto Takanashi ___ 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] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1
I'm not sure, but I'm thinking that error might be caused by trying to
do a spin-orbit optic calculation with RLOs. Do you have any RLOs in
case.inso, because the optic package does not work with relativistic
local orbitals (RLOs) [ http://www.wien2k.at/reg_user/limitations/ ].
On 9/25/2014 5:59 AM, NARSIMHA RAO wrote:
Dear Prof. Peter Blaha
Thank you very much for your quick and kind response...
I did the optical properties calculations with inclusion of spin orbit
interactions for HgI2 compound.as you suggested i did x kgen -p,x
lapw1 -p, x lapwso -p, x lapw2 -fermi -so -p.up to this step
calculation went on well.while doing
x optic -so -p.then i am getting he fallowing error(for my
previous compound also i got the same problem)error is
running OPTIC in parallel mode
[1] 25081
[2] 25095
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutine LineSource
opticc 004DE189 Unknown Unknown Unknown
opticc 004DCB00 Unknown Unknown Unknown
opticc 00490312 Unknown Unknown Unknown
opticc 0044E818 Unknown Unknown Unknown
opticc 0045295B Unknown Unknown Unknown
libpthread.so.02AFDBCB0 Unknown Unknown Unknown
opticc 0040886D lomain_74
lomain_op_tmp.f
opticc 00431654 mom_mat_ 503
sph-UP_tmp.f
opticc 0041C0F6 MAIN__453
opmain.f
opticc 00403406 Unknown Unknown Unknown
libc.so.6 2B40E76D Unknown Unknown Unknown
opticc 004032F9 Unknown Unknown Unknown
[3] 25109
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutine LineSource
opticc 004DE189 Unknown Unknown Unknown
opticc 004DCB00 Unknown Unknown Unknown
opticc 00490312 Unknown Unknown Unknown
opticc 0044E818 Unknown Unknown Unknown
opticc 0045295B Unknown Unknown Unknown
libpthread.so.02AFDBCB0 Unknown Unknown Unknown
opticc 00408889 lomain_74
lomain_op_tmp.f
opticc 00431654 mom_mat_ 503
sph-UP_tmp.f
opticc 0041C0F6 MAIN__453
opmain.f
opticc 00403406 Unknown Unknown Unknown
libc.so.6 2B40E76D Unknown Unknown Unknown
opticc 004032F9 Unknown Unknown Unknown
[2] - Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutine LineSource
opticc 004DE189 Unknown Unknown Unknown
opticc 004DCB00 Unknown Unknown Unknown
opticc 00490312 Unknown Unknown Unknown
opticc 0044E818 Unknown Unknown Unknown
opticc 0045295B Unknown Unknown Unknown
libpthread.so.02AFDBCB0 Unknown Unknown Unknown
opticc 0040886D lomain_74
lomain_op_tmp.f
opticc 00431654 mom_mat_ 503
sph-UP_tmp.f
opticc 0041C0F6 MAIN__453
opmain.f
opticc 00403406 Unknown Unknown Unknown
libc.so.6 2B40E76D Unknown Unknown Unknown
opticc 004032F9 Unknown Unknown Unknown
[3]Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
4.7u 0.0s 0:03.22 151.2% 0+0k 3152+6968io 8pf+0w
error: command /home/enrao/softwares/Wien2k/opticcpara -c -so
optic.def failed... how can i resolve it.?
Thanking you in advance...
--
/With Warm Regards
/
/*Elaprolu.Narsimha Rao,*
/
___
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Re: [Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1
In your email, you can see 76 outmat.f. If you check line 76 in the file SRC_optic/outmat.f of WIEN2k 14.1, you can see that the line is: N4=NIN(NB1+1,NB2) On line 42 in SRC_optic/modules.frc, it looks like the NIN array is defined as: integer,allocatable :: NIN(:,:) It is an allocatable, but I'm not seeing an allocate and deallocate statement for NIN in outmat.f. So maybe that is causing the problem. You might try adding an allocate statement between line 47 and 48: NBINDEX=0 allocate (NIN(NEMIN:NEMAX,NEMIN:NEMAX)) IF (LSO.AND.(.NOT.SPIN)) THEN and a dellocate statement between line 120 and 122: END IF deallocate (NIN) DO 119 NB1=NEMIN,nemax or it should be more simple to place the attached file outmat.patch into the SRC_optic directory and run while in that directory in the terminal the following command to do that: patch -b outmat.f outmat.patch The -b creates a copy of the original outmat.f as outmat.f.orig. So if the patch causes any problems, you can undo it with: mv outmat.f.orig outmat.f Any changes to a Fortan file requires a recompile. Since outmat.f is a Fortan file, you will need to recompile after applying (or undoing) the patch. Please let me know if the patch fixes the problem or not. If the patch does not fix the problem, then something else might be causing the array to go out of bounds, you might have ran out of computer memory, or there might be another cause of the SIGSEGV error [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05752.html ]. On 9/29/2014 5:23 AM, NARSIMHA RAO wrote: Dear Prof.Peter Blaha, /Gavin Abo / and all As you all know from my previous mails, I am trying to calculate optical properties of HgI2 and a lead based compound. Based on your suggestions I did calculations for HgI2. With out RLO's I did the optical properties calculation with inclusion of spin orbit interaction. For the first compound I am able to calculate and reproduce the experimental optical properties with out any error message.But in the later case again I am getting the same problem.I performed same calculations without RLO's in the same procedure as you mentioned I am getting the fallowing error...please help me to resolve this problem.. (I have taken enough care while doing the calculation, I performed all calculations in serial and parallel also separately, but nothing is working ). error message is: emin,emax,nbvalmax -5.00 3.00 62 creating ust kmin,kmax -12 -12 -12 12 12 12 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutine LineSource opticc 004DE189 Unknown Unknown Unknown opticc 004DCB00 Unknown Unknown Unknown opticc 00490312 Unknown Unknown Unknown opticc 0044E818 Unknown Unknown Unknown opticc 0045295B Unknown Unknown Unknown libpthread.so.02AFDBCB0 Unknown Unknown Unknown opticc 0041D4E7 outmat_76 outmat.f opticc 0042D0AF mom_mat_ 642 sph-UP_tmp.f opticc 0041C0F6 MAIN__ 453 opmain.f opticc 00403406 Unknown Unknown Unknown libc.so.6 2B40E76D Unknown Unknown Unknown opticc 004032F9 Unknown Unknown Unknown 4.2u 0.0s 0:04.27 99.5% 0+0k 0+4784io 0pf+0w error: command /home/enrao/softwares/Wien2k/opticc optic.def failed\ my case.inso file is like this: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 0 0 number of atoms without SO, atomnumbers Can any one help me to resolve this error...!! Thanking you in advance. -- /With Warm Regards / /*Elaprolu.Narsimha Rao,* / 47a48 allocate (NIN(NEMIN:NEMAX,NEMIN:NEMAX)) 120a122,123 deallocate (NIN) ___ 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] question about the Wien2k_14
I have two questions about the new version. 1.How to avoid EFG-MATRIX is a NULLMATRIX? For cubic cell it is said running runsp -s -so lapw1 before normal scf can avoid the problem. But for v14 it seems does not work. What is the problem? Is the message EFG-MATRIX is a NULLMATRIX important for the calculation or in the scf iteration this problem can be corrected automatically? For other lattice, such as hcp, how to avoid the problem? Did you search the mailing list archive and read the previous reports about that error? For example: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04409.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06048.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09677.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03446.html 2.For the eloss calculation of fcc Ni the results are different from those calculated by v13. Has some important change been made to the optic package? The eloss calculated by v13 is more resonable than the one by v14 (in both calculation no error reported). There are no changes between SRC_optic of v13 and v14; as you can see, no changes have been made as SRC_optic is not listed under v14 on the updates page of the Wien2k website [ http://www.wien2k.at/reg_user/updates/ ]. So the difference must be coming from something else, a difference in input file(s) or output(s) of the steps (packages) leading up to the use of the optic package. I currently don't know the underlying details of the optic package as intimately as others might, so it is hard for me to say where the differences might be coming from. You would likely have to compare the input and output at each step in the calculation until you are able to identify where the differences are coming from. ___ 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] txspec with check bounds
FYI - Problem: Compiling txspec with -C (check bounds) in WIEN2k 14.1 results in an ifort forrtl runtime error Effects: Can prevent complete debugging of txspec with check bounds Fix: txspec.patch (attached) Previous discussion and alternate fixes: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015365.html Description of Fix Adds an if statement between lines 172 and 173 in SRC_txspec: i=i+1 IF (i.GT.IEMAX) goto 2 IF (LC.EQ.0) then Test Case username@computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io username@computername:~/WIEN2k/SRC_txspec$ gedit Makefile username@computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -C username@computername:~/WIEN2k/SRC_txspec$ make ... username@computername:~/WIEN2k/SRC_txspec$ cp txspec .. username@computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC username@computername:~/wiendata/TiC$ x txspec forrtl: severe (408): fort: (2): Subscript #1 of the array ENE has value 822 which is greater than the upper bound of 821 Image PCRoutineLine Source txspec 08060449 MAIN__176 txspec.f txspec 08049BC7 Unknown Unknown Unknown libc.so.6 55617A83 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w error: command /home/username/WIEN2k/txspec txspec.def failed username@computername:~/wiendata/TiC$ cd $WIENROOT/SRC_txspec username@computername:~/WIEN2k/SRC_txspec$ patch -b txspec.f txspec.patch patching file txspec.f username@computername:~/WIEN2k/SRC_txspec$ make ... username@computername:~/WIEN2k/SRC_txspec$ cp txspec .. username@computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC username@computername:~/wiendata/TiC$ x txspec 1 821 ABS LC= 1 LL= 2 angular multiplication factor W= 0.400 ABS LC= 1 LL= 0 angular multiplication factor W=1.00 TXSPEC DONE 0.3u 0.0s 0:00.37 94.5% 0+0k 32+344io 0pf+0w 172a173 IF (i.GT.IEMAX) goto 2 ___ 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] BoltzTraP Code ( version 1.2.5 ) getting graphics for thermoelectric properties
In the BoltzTrap code file, see Table 1.2 in UserGuide.pdf. For example, you should see that the Seebeck coefficient (S) will be in column 5 of case.trace. You can create a graphic of the data in your favorite graph program like Origin, Excel, etc. An example was also given before using gnuplot: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10961.html On 10/14/2014 5:46 AM, ayhan aykara wrote: Dear Wien2k Users , I downloaded BoltzTrap Code ( version 1.2.5 ) and set up it. But how can I get the graphics for example Seebeck coefficient , figure of merit ( Z ) and the other properties ? If you are insterested with this subject , please help me , I will be grateful who answer me . Best wishes Ayhan Aykara Master Student ayhanayk...@gmail.com mailto:ayhanayk...@gmail.com ___ 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] Error in elastic properties calculations
In order for you to answer that, you have to know what the magnetic material is (Fe, NiO, NiFe, ...) and what 'initial' spin configuration it has (ferromagnetic, antiferromagnetic, ...). The -ask is usually chosen, since it allows for the specification of any linear configuration (note: WIENncm is needed for non-collinear magnetism [ http://www.wien2k.at/reg_user/ncm/ ]). Regarding y: Command not found, my guess is that you set the EDITOR in .bashrc to y instead of a text editor like gedit, nano, or vi. Not enough information is given to know why you are getting an error in lapw1. First, I would suggest that you redo the initialization from the beginning in a new directory (starting with just the case.struct file). Second, for a spin-polarized calculation, make sure you are using runsp_lapw (not run_lapw). Lastly, for such an error, you should check for error messages in the case.dayfile, STDOUT, and error files (like lapw1.error); others have usually experienced these error messages and solutions typically can be found by searching the mailing list archive [ http://www.mail-archive.com/search?q=Error+in+LAPW1l=wien@zeus.theochem.tuwien.ac.at ]. On 10/14/2014 12:28 PM, Qasim Mahmood wrote: After completion of SCF when do inilization in terminal for magnetic material, what command we should do below like -up or etc. when I give the command -up and select the spinpolarization, command not found appeared as shown below and after running error in lapw1 occur. for magnetic material what command i have to select. please guide me i shall be very thankful to the wien2k users. CREATE A NEW eos.inst FILE with PROPER ATOMS Eventually specify switches for instgen_lapw (or press ENTER): -up (default) -dn -nm (non-magnetic) -ask - do you want to perform a spinpolarized calculation ? (n/y) y dstart -up -c(22:13:36) DSTART ENDS 1.792u 0.020s 0:01.88 96.2%0+0k 0+1272io 0pf+0w y: Command not found. dstart -dn -c(22:13:38) DSTART ENDS 1.792u 0.028s 0:01.83 98.9%0+0k 0+1272io 0pf+0w y: Command not found. after executig error like stop lapw1 appeared */ /* */Best Regards /* */ Mr.Qasim Mahmood /* */Ph.D Schollar, PU,Lahore,Pakistan/* ___ 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] case.outpunn system error
You should run 'x nn' without any errors first. On 10/24/2014 9:33 AM, Mohammed Abujafar wrote: Dear WIEN2k users, I have compiled the latest version of WIEN2k-14 on a Mac Os X 10.6.8. No errors in the compilation.I got an error while running the interface when I try to view outputnn.I got the following error: Can't read file //Users/mabujafar/WIEN2k/ScN-1/ScN-1.outputnn The file doesn't exist in the directory of ScN-1 Any help in fixing this erreor will be appreciated Moahmmed ___ 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] DOS-SO
Most likely, you need to do the x lapw1 [-up | -dn] steps shown in w2web before running x lapw2 -qtl [-up | -dn] -so [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html ]. On 10/26/2014 5:18 PM, Mohammed Abujafar wrote: Dear WIEN2k Users, I have calculated the band structure electron charge density with spin orbit coupling(SOC) for ScN compound in RS structure without errors.When I calculate the DOS with SOC, I got the following: FERMI - Error 0.045u 0.002s 0:00.04 100.0%0+0k 0+40io 0pf+0w How can I fix it ? Thanks a lot for your help. Mohammed ___ 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] w2web rhomb_in5 description
Dear Prof. Blaha, When you have a chance, can you have a look at the sentence regarding rhomb_in5 on page 155 of the Wien2k 14.2 usersguide: /You can find this programusing Run Programs - Other Goodies from *w2web*.// / I believe it is remnant of WIEN in a box like hex2rhomb was [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011530.html ]. To avoid confusion [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-January/020462.html ], an small update to the usersguide might be necessary. Thanks, Gavin ___ 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] _nb in dscgst.F 256 128
Not a problem [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07283.html]. However, if you use the latest Wien2k version (14.2), it looks like it has been fixed so that the message is not printed. On 10/29/2014 12:36 AM, mouhamed mahdi wrote: Dear prof. Blaha Dear wien2k user s I ; running wien2k 13 for a supper cell calculation . it is 4*4*2 ZnS the SCF runs well but i keep get this massege : _nb in dscgst.F 256 128 is it ok ? any help on this one please. ___ 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] lapw2 error
I don't see a save_lapw step between runsp_lapw -p and initso_lapw [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html ]. Without save_lapw, maybe there is some mixing of non-SO and SO files that lead to the error, because when I started with just your struct file and did: init_lapw -b -sp -numk 2500 initso_lapw (default settings and no RLOs) runsp_lapw -p -so it seemed to run fine without the reported error for the 8 cycles that I tested it for. On 10/29/2014 2:46 AM, Wanxiang Feng wrote: Dear Prof. Blaha, I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with the spin polarized case and SOC. The standard flow is: init_lapw -b -sp -numk 2500 runsp_lapw -p initso_lapw runsp_lapw -p -so The runsp_lapw -p can normally finish, but the runsp_lapw -p -so always gives a error L2main - QTL-B Error. I have searched the mailing list and tried many times to adjust the linear energy of every atom, but I never succeeded. Attachment is the structure file, could you help me to find out the reason? Thanks in advance. W. Feng ___ 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] mBJ
I think that error typically happens when users try to enter exactly the command in the usersguide: cp $WIENROOT/SRC_templates/case.inm_vresp case.inm_vresp However, 'case' is only a general placeholder, and you need to replace 'case' with the actual name of your calculation [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015250.html ]: cp $WIENROOT/SRC_templates/case.inm_vresp ScN-3.inm_vresp However, in the newer Wien2k versions (13.1 or higher), you just run the init_mbj_lapw script, which does this automatically and can help avoid user error in creating case.inm_vresp. Of course, after creating ScN-3.inm_vresp, you need to run one iteration (run[sp]_lapw -NI -i 1) as it says in the usersguide to generate the case.vresp* files (non-empty ScN-3.vrespsum). On 10/30/2014 11:00 AM, Mohammed Abujafar wrote: Dear Tran and WIEN2k users, I have followed the procedure mentioned in the manual step by step.I have an old version.For sure I have run a regular initialization and scf cycle using LDA.I have generated the files case.inm_vresp and case.r2v too.I have run one more scf-cycle without errors in order to generate case.vresp* files and no errors shown up.To save LDA calculations I did save_lapw -d pbe. After that I edit indxc=28 in the file case.in0 and then I did cp case.in0 case.in0_grr and change indxc in case.in0_grr to 50. At the end I have run another scf cycle and I got the following: [mabujafar@localhost ScN-3]$ run_lapw -NI -i 1 LAPW0 END forrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-3/ScN-3.vrespsum Image PCRoutineLineSource lapw0 080FFF40 Unknown Unknown Unknown lapw0 080FE7D1 Unknown Unknown Unknown lapw0 080D346A Unknown Unknown Unknown lapw0 080AB5C2 Unknown Unknown Unknown lapw0 080BBA0D Unknown Unknown Unknown lapw0 080779B2 Unknown Unknown Unknown lapw0 08049C36 Unknown Unknown Unknown libc.so.6 00642E16 Unknown Unknown Unknown lapw0 08049B61 Unknown Unknown Unknown stop error You are right, the file case.vrespsum is still empty.How can I fix it? Thanks a lot for your answer. With best regards Mohammed ___ 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] relaxation
case.inst not consistent with Z can happen if one or more of your Z values in your struct file are not correct. In StructGen, the element name of an atom should match with the atomic number (Z) like in the periodic table. An easy way to correct this is to delete all the values in the Z boxes in StructGen so that they are blank, then resave the struct file, and the program should automatically set them to correct values [1,2]. Regarding edit case.inst and rerun lstart, as Pablo has said, this message is telling you that you should recreate case.inst (with instgen_lapw) [3]. If you used w2web in an old Wien2k version, you had to remove case.inst in order to get instgen_lapw back during initialize calc. (as it would disappear when case.inst was created after first use). However, in the latest Wien2k version (14.2), the interface has been improved so that it is always there, such that it can be ran again without having to remove case.inst first. Except that there might be a bug in 14.2, where it does not highlight x lstart as the next step in red when instgen_lapw has been completed (i.e., it seems to be always stuck highlighting instgen_lapw as the next step in red). [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html [2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html [3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html On 11/9/2014 11:22 PM, Mona Rahimian wrote: hi I relax my supercell. when I want to initial my nano layer, I have this error in nn case.inst not consistent with Z edit case.inst and rerun lstart: which parameter should be chang? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com ___ 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] relaxation
Probably nobody can help, unless you provide your case.struct file. More than likely, the errors are caused by a problem with your case.struct. On 11/11/2014 1:16 AM, Mona Rahimian wrote: hi friend I do your suggestions, but I have same errors. in your openion , what should I do?*:( sad -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com *From:* ?delamora? ?delam...@unam.mx? *To:* ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at? *Sent:* Monday, 10 November 2014, 6:20:31 *Subject:* Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) Dear Mona, Now you have a relaxed supercell, that is no longer a supercell, in the sense that it is relaxed, the atoms have moved and you have no translation symmetry within the cell. You need to reinitiate the system, the Rmt need to be adjusted to 0% reduction to reduce the calculation time. You have problems with .inst, so remove it and it will be created in the reinitiation.In the reinitiation you will need to put again the atomic magnetic orientations; up, down or no magnetic. Saludos Pablo ___ 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] (no subject)
Did you upgrade your WIEN2k to the latest version (currently, 14.2) and run the calculation again from scratch? If you are using an old version (like 11 in your email below), there were bugs in the older versions that might cause that error. So you might not have that error with the latest version. If you have that error with the latest version, search the mailing list archive for SIGSEGV [ http://www.mail-archive.com/search?q=SIGSEGVl=wien@zeus.theochem.tuwien.ac.at ], you should find the different possible causes and tips for troubleshooting the error. Hope that helps and good luck. On 11/16/2014 12:13 AM, Mona Rahimian wrote: hi friend I want to run scf for my nano layers but I can't because scf run lapw2 just. I think it fall in a loop. I don't know why? I have this messege lapw2 -fermi; weights wrriten forrtl : severe (174) SIGSEGV, segmentation fault accurred stack trace terminated abnormally please help me thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com *From:* ?Kevin Jorissen? ?kevinjorissen...@gmail.com? *To:* ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at? *Sent:* Tuesday, 28 October 2014, 2:24:57 *Subject:* Re: [Wien] (no subject) 1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 2. Spend a few hours reading the users guide and do the TiC example in the back of the users guide. 3. Keep an eye out for the next WIEN2k workshop -- a great way to learn all about WIEN2k from the experts. We'll be happy to help you out beyond that! Welcome to WIEN2k! Cheers Kevin On Tue, Oct 28, 2014 at 10:19 AM, Mona Rahimian rahimia...@ymail.com mailto:rahimia...@ymail.com wrote: Dear prof.Blaha. I want to start a relax calculation for mu supercell. My wien2k is 11. It doesnt have -min. what should I do -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com mailto:address%3arahimia...@ymail.com ___ 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] effective masse
I haven't calculated the effective mass with WIEN2k, but my current understanding is as follows. One method used to calculate the effective mass is the parabolic approximation method. You can probably find this method described in semiconductor physics or solid state physics textbooks. I find the description of the parabolic approximation method in section 3.2.3 Electron Effective Mass of the book titled Semiconductor Physics and Devices, 3rd Edition by Donald Neamen useful. Maybe others know of other good references. * **Summary of the parabolic approximation method* 1) Calculate the bandstructure (E-k: energy versus k) using WIEN2k. 2) Plot E-k 3) Using the E and k values from WIEN2k, fit the desired data points to the equation for a parabola [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04621.html ]. For example, if fitting to the conduction band, the equation E = C1(k)^2 + Ec is used, which comes from equation 3.44 in the Semiconductor Physics And Devices book. To fit the parabolic equation to the band, you should be able to use your favorite curve fit program like Matlab, Origin, or Octave to obtain the curve fitting parameters C1 and Ec. The polyfit function might useful, if you use Matlab [ http://www.mathworks.com/matlabcentral/newsreader/view_thread/23793 ]. 4) Plot the E equation (equation of the parabola) on the same E-k plot (of step 2) to visualize the wellness of the fit. 5) Substitute the E equation into the effective mass equation followed by taking the second derivative with respect to k to calculate the effective mass. In other words, plug E (e.g., E = C1(k)^2 + Ec) into the equation 1/m* = 1/hbar*d^2E/dk^2 and solve for the effective mass m* (equation 3.47 in Semiconductor Physics And Devices). Another approach is the finite difference method. Unfortunately, I don't know of any tools for WIEN2k that can currently do this. There is an Effective Mass Calculator (EMC) for VASP, but it does not support WIEN2k [ http://afonari.com/emc/ ]. However, you might trying contacting an author of the EMC to see if there are any future plans to support WIEN2k, and let us know what you find out. Though, it might be a good project for someone in the WIEN2k community. If a conversion program was made to convert the WIEN2k output to VASP format or reading of the needed WIEN2k output was implemented in the EMC source code, I think the EMC could be made to work. On 11/18/2014 4:20 AM, ben amara imen wrote: Dear all, Can some one help me how I can calculate the effective masse of hole and electron , from the structure bands ?? Thanks in advance Best Regards Imen ___ 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] Error in LAPW2
Summary of possible causes and solutions: a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html b) NUME is too small. Increase NUME and recompile. Also, check about NMATMAX and the matrix size (:RKM). - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03197.html - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08125.html c) Emax is too low in case.in1 (not enough eigenvalues) d) Change Fermi method (TEMPS 0.002 instead of TETRA in case.in2) - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html e) Use more k-points On 11/19/2014 5:24 AM, Amine Slassi wrote: Hello, I tried to calculate the ground state energy of a metallic system. but the SCF stopped at LAPW2 with a errors message: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -9.35915 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.01236 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 62.0 'FERMI' - ADD 62.0 'FERMI' - SOS 0.......7900.0160.1041.340 'FERMI' - NOS ** ___ 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] The number of atoms in antiferromagnetic calculation
I guess you mean the AFM NiO struct files at: [1] https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html [2] https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09763.html Of course, it should be better to use the struct file at [1] with space group 166_R-3m (specific lattice selected), because the struct file at [2] with space group R (general lattice selected) had a problem (one of the two atomic positions for the O atom was missing [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09764.html ]). On 11/27/2014 3:23 PM, Abed Reg wrote: Wein users, I'm trying to do a antiferromagnetic calculation for the compound NiO. I have found two structure files: the first with three atoms ( two atoms of Ni and one atom of O. the second with four atoms (two atoms of Ni and two atoms of O). I want to know whitch file to consider? and the space group - Yes, I have browsed the archives AND READ THE USERS GUIDE and the FAQ pages Peter provides, but I couldn't solve my problem that way. ___ 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] The number of atoms in antiferromagnetic calculation
In StructGen, if you select space group R with a=5.572783 b=5.572783 c=27.300952 (in bohr) alpha=90 beta=90 gamma=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) O (0.75,0.75,0.75) you should get a WARNING: Mult not equal. PLEASE CHECK outpunn-file when you run x nn in w2web. However, if you click Yes when it asks you later if you want to Use new struct-file? from the nn program, then run x sgroup and click Yes to Use struct-file generated by sgroup?, the program should give you a struct file with space group 166 R-3m and a=5.572783 b=5.572783 c=27.300952 (in bohr) alpha=90 beta=90 gamma=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) Thus, Wien2k reduces the above structure specified with space group R (first set of parameters) to that of space group 166_R-3m (the second set of parameters above, which should be equivalent to the struct file at https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html ). If you compare these to the parameters in your email, you should see that your Structure 1 and Structure 2 are not equivalent as the gamma values are different and the second atomic position for O is missing for Structure 2. On 11/29/2014 7:21 AM, Abed Reg wrote: Thank you Dr pieper and Mr gavin for your replies What i am doing is just a test of the antiferromagnetic calculation because i am a beginner. For that i want to know if the calculation lead to these results. I tested the two structures and i found the same results. Structure 1: 166 R-3m a=5.572783 b=5.72783 c=27.300952 alpha= 90 beta=90 gama=90 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) Structure 2: R a=5.572783 b=5.72783 c=27.300952 alpha= 90 beta=90 gama=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) The question is: are the two structures equivalent? -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] dstart.error
Are there any WARNING messages when you run 'x nn' on the supercell? On 12/1/2014 3:58 PM, Sayah Jamal wrote: Dear Peter Blaha https://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.atq=from:%22Peter+Blaha%22 I mad SUPERCELL Li0,5TiO2 and When I try to run the x dstart appears the error: ROTDEF -- Error 0.0u 0.0s 0:00.05 0.0% 0+0k 1728+16io 8pf+0w and dstart.error ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.000 0.000 0.000 'ROTDEF' - atomposition of index 0.250 0.500 0.500 and case.struct tio2 tio2 P LATTICE,NONEQUIV.ATOMS: 5 MODE OF CALC=RELA unit=ang 17.453518 8.726759 5.597371 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 8 -1: X=0.2500 Y=0.5000 Z=0.5000 Ti NPT= 781 R0=0.5000 RMT= 1.0800 Z: 22.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0.7500 Y=0.5000 Z=0. Ti NPT= 781 R0=0.5000 RMT= 1.0800 Z: 22.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.3475 Y=0.6950 Z=0. MULT= 4 ISPLIT= 8 -3: X=0.1525 Y=0.3050 Z=0. -3: X=0.4025 Y=0.1950 Z=0.5000 -3: X=0.0975 Y=0.8050 Z=0.5000 O NPT= 781 R0=0.0001 RMT= 0.9600 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.8475 Y=0.6950 Z=0. MULT= 4 ISPLIT= 8 -4: X=0.6525 Y=0.3050 Z=0. -4: X=0.9025 Y=0.1950 Z=0.5000 -4: X=0.5975 Y=0.8050 Z=0.5000 O NPT= 781 R0=0.0001 RMT= 0.9600 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.5000 Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=0.0001 RMT= 1.0200 Z: 3.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 2 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 help me thank you ___ 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] Problem at dstart
For space group 227_Fd-3m, you need to enter the structure parameters in the Origin 2 setting, but it looks like you might have entered them in the Origin 1 setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html ]. On 12/9/2014 7:14 PM, bayarr temuujin wrote: Dear wien2k users, I have a problem, when i run dstart: At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp') Fortran runtime error: End of file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/temuujin/Desktop/Wien2K/dstart dstart.def failed my structer: CuFe2O4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.235923 15.235923 15.235923 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 4 ISPLIT= 4 -1: X=0. Y=0.2500 Z=0.2500 -1: X=0.2500 Y=0.2500 Z=0. -1: X=0.2500 Y=0. Z=0.2500 Cu NPT= 781 R0=0.5000 RMT=2.5000 Z: 29.0 LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.000 0.5773503 ATOM 2: X=0.6250 Y=0.6250 Z=0.6250 MULT= 2 ISPLIT= 2 2: X=0.3750 Y=0.3750 Z=0.3750 Fe NPT= 781 R0=0.5000 RMT=0.1600 Z: 26.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.38672200 Y=0.38672200 Z=0.38672200 MULT= 8 ISPLIT= 4 -3: X=0.61327800 Y=0.61327800 Z=0.61327800 -3: X=0.61327800 Y=0.63672200 Z=0.63672200 -3: X=0.38672200 Y=0.86327800 Z=0.86327800 -3: X=0.86327800 Y=0.86327800 Z=0.38672200 -3: X=0.63672200 Y=0.63672200 Z=0.61327800 -3: X=0.63672200 Y=0.61327800 Z=0.63672200 -3: X=0.86327800 Y=0.38672200 Z=0.86327800 O NPT= 781 R0=0.0001 RMT=0.1400 Z: 8.0 LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.000 0.5773503 48 NUMBER OF SYMMETRY OPERATIONS Please help me out, Best regards, Temuujin Bayaraa ___ 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 set the d orbitals to do calculation with LDA+U
lorb = 2 in case.inorb and l = 2 in case.indm [1-3] [1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012306.html [2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-July/003071.html [3] For additional information on case.inorb and case.indm, see section 7.3.3 Input and section 7.9.3 Input in the WIEN2k 14.2 usersguide, respectively: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf On 12/27/2014 8:39 AM, Abed Reg wrote: Dear wien2k users I'm doing a calculation of transition-metal material NiO with the LDA+U methode and I want to know how to set the correlated states (d orbitals) . I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] error in x optic -so
/I calculated x lapw 2 -fermi -so and this step was without any error/
= Seems to be a non-parallel calculation (no -p).
So your optic step likely needs to be non-parallel (x optic -so). If
that is not the cause of the error, then it might be due to a wrong
case.inop or case.vectorso file [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11209.html
].
Also, be mindful with spin-orbit that optic does not support RLO's (in
case.inso) [ http://www.wien2k.at/reg_user/limitations/ ].
On 12/27/2014 4:08 AM, mitra narimani wrote:
,Dear all
I calculated the band strucure and DOS of two half
Heusler compounds( LuPdBi ,ScPdBi). There wasnt any
problem about these calculations in present of spin
orbit interaction.For optical properties I calulated x
lapw 2 -fermi -so and this step was without any error
but, in x optic -so -p this error apears. please help me
Commandline: *x optic -p -so -c*
Program input is: **
running OPTIC in parallel mode
[1] 21499
[2] 21521
OPTIC END
real0m1.008s
user0m0.989s
sys 0m0.018s
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 0041D4E7 outmat_
76 outmat.f
opticc 0042F668 mom_mat_
642 sph-UP_tmp.f
opticc 0041C167 MAIN__
453 opmain.f
opticc 0040336C Unknown
Unknown Unknown
libc.so.6 003B2C81EE5D Unknown
Unknown Unknown
opticc 00403269 Unknown
Unknown Unknown
real0m0.920s
user0m0.912s
sys 0m0.008s
[2] - Done ( $remote $machine[$p] cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] ) .timeop_$loop
[1] + Done ( $remote $machine[$p] cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] ) .timeop_$loop
[1] 21545
[2] 21580
OPTIC END
real0m1.011s
user0m0.994s
sys 0m0.016s
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 0041D4E7 outmat_
76 outmat.f
opticc 0042F668 mom_mat_
642 sph-UP_tmp.f
opticc 0041C167 MAIN__
453 opmain.f
opticc 0040336C Unknown
Unknown Unknown
libc.so.6 003B2C81EE5D Unknown
Unknown Unknown
opticc 00403269 Unknown
Unknown Unknown
real0m0.172s
user0m0.168s
sys 0m0.004s
[2] - Done ( $remote $machine[$p] cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] ) .timeop_$loop
[1] + Done ( $remote $machine[$p] cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] ) .timeop_$loop
[1] 21604
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
opticc 0041D4E7 outmat_
76 outmat.f
opticc 0042F668 mom_mat_
642 sph-UP_tmp.f
opticc 0041C167 MAIN__
453 opmain.f
opticc 0040336C Unknown
Unknown Unknown
libc.so.6 003B2C81EE5D Unknown
Unknown Unknown
opticc 00403269 Unknown
Unknown Unknown
real0m0.618s
user0m0.604s
sys 0m0.015s
[1] + Done ( $remote $machine[$p] cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] ) .timeop_$loop
[1] 21645
[2] 21667
OPTIC END
real0m1.003s
user0m0.984s
Re: [Wien] Error while running +/- 0.5e calculation
See the description for NO ENERGY LIMITS FOUND IN SELECT in section 12 Trouble shooting of the WIEN2k usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. As it says, the SELECT error has probably happened because your input is not ok (like the input files case.struct and case.in1). On 1/3/2015 6:31 AM, Abed Reg wrote: Dear wien2k users I have found this mail send by Yurko Natanzon http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22 Wed, 18 Jun 2008 20:34:21 +0200 http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618 but i didn't find reply. When i wanted to do same calculation (same example:NiO) with the same 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51500 E-top -200.0 Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] mBj error
In the WIEN2k directory SRC_lapw0, there should be a file called lapw0.F. You have to open the file in a text editor. Then, you need to find line 1831, which should have on that line: READ(11,'(1X,,I10)') NKKSP You need to replace (1X,,I10) with (9X,I10) in that line so that you have: READ(11,'(9X,I10)') NKKSP Finally, you need to use siteconfig to recompile. However, that is not expected to be the best solution. The better solution should be to update to the latest WIEN2k version (currently, 14.2), which already contains a fix to this problem and others. On 2/5/2015 10:47 PM, bayarr temuujin wrote: Dear Wien2k users, I am using Wien2k version 13.1. I followed all the steps in userguide but i am getting error: hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v') Fortran runtime error: Constant string in input format (1X,,I10) ^ stop error I searched mailing list for similar problems and Mr. Peter Blaha mentioned to replace it by (9X,I10) but i do not understand how to replace it. Can someone explain it to me? Best regards, Temuujin Bayaraa Researcher Institute of Physics and Technology, Mongolian Academy of Sciences ___ 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] Issue with wien2k + xcrysden
Did you set XCRYSDEN_TOPDIR and included it in the PATH in .bashrc [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11246.html ]? To help set the variables automatically, you can run the xcConfigure.sh of XCrySDen (in the scripts folder for version 1.5.60). However, it only creates the XCrySDen block in .bashrc the first time that you run it. So if the location and/or version of XCrySDen on the system changes, you have to delete the XCrySDen block so that running xcConfigure.sh again will recreate the block. Or you could also manually create and edit by hand the XCRYSDEN_TOPDIR and PATH variables, if you prefer to do it that way (without using xcConfigure.sh). On 2/6/2015 10:12 AM, Murugan Sundareswari wrote: Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include xcrysden with w2web. After installing xcrysden, we do not get the view structure option. What did we do? 1 Installed xcrysden - xcrysden works pretty well as stand alone. 2 Tried killing w2web and restarting w2web - did not help 3 Tried restarting the system and used as local system - did not help 4 Re ran the siteconfig and Recompiled wien2k - did not help What versions do we have Xcrysden 1.5.6 Wien2K Ver 13 Please advice. Regards Sundareswari ___ 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] Need help - Installation steps for BoltzTraP
It does sound like a problem with the setting of the environment. You should consult your operating system documentation on how to set the environment so that it can find the libblas.so.3gf on your system. Usually, that involves setting an environmental variable in .bashrc or setting a location in a conf file. Or another way can be to change the compile settings so that they libraries are compiled into the executable instead of just linked to them [ http://en.wikipedia.org/wiki/Static_build ]. However, if WIEN2k works, I think BoltzTraP should work too. Have you adjusted the compile settings in the BoltzTraP Makefile so that they are the same (or similar) to the ones you have used for WIEN2k? It seems like libblas.so.3gf might be from an operating system (OS) package, which might be a little unusual to link to. As I think usually it is not linked against on from OS, but from one that comes with ifort or from complied from a source package like OpenBLAS. On 1/21/2015 10:14 PM, Murugan Sundareswari wrote: Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5) for studying the thermo electric properties. We have installed BLAS and LAPAK in our Suse based system. When we try running the built in test samples given in BoltzTraP we get errors that BoltzTraP is not able to find libblas.so.3gf. We are not sure if we have made some mistakes while setting environment for the code. Could some one help us with the installation sequence and what are the prerequisites (that I could have missed) for BoltzTraP please? Regards Parth ___ 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] Error - Missing Header
The w2web and change.cgi files look fine. The solution to that error before was to install fresh WIEN2k again (in particular, SRC_w2web), because something in SRC_w2web was broken [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10981.html ]. Also, it is recommended to get the latest version (currently, 14.2) through the code download link on the WIEN2k website [ http://www.wien2k.at/reg_user/index.html ] and install it. This is because problems were found in older versions like WIEN2k 12. For example, on the updates page [ http://www.wien2k.at/reg_user/updates/ ] under VERSION_13.1: 25.6.2013, you can see: SRC_lapw0: improved derivatives in drho.f; gpointm.f (fixing symmetry breaking); lapw0.F (removed 0-r0 integration); fftw-fixes (new versions of fftw3,**fix for fftwpack+mBJ, gfortran-compatibility) fix for fftwpack+mBJ = This means that mBJ calculations in WIEN2k 12 usually did not work, but it was fixed so that it would work in version 13.1 or later (like 14.2). On 1/19/2015 6:01 AM, Muhammad Sajjad wrote: Dear Users I am trying to run wien2k 12 version after installation but facing the error mentioned in the subject. I found some information from http://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.atq=Error+-+Missing+Headerx=23y=10 but could not resolve the error. I am attaching herewith the files w2web and change.cgi. Could someone edit it to make it working? True Regards M. Sajjad ___ 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] Spin Orbit calculation
Hard to know what is causing the problem with the given information. Probably, there is still not enough information provided. Maybe there is a more detailed error message in the lapwso.error file or you might have to run directly x lapwso -up -p in a terminal (if you are allowed to, or check the standard output/error files produced by your job submission system if you are required to use one) to get a more detailed error message. Although, it is suggested that you use the latest WIEN2k version, because trying to solve the problem in WIEN2k 13.1 is likely just a waste of time as clearly there were some problems with lapwso in WIEN2k 13.1. Under VERSION_14.1: 8.9.2014, next to SRC_lapwso, it has: /s//evere bug reappeared in the 13.1 version of init.f for -orb and complex elements in case.vorbup///[1] [1] http://www.wien2k.at/reg_user/updates/ On 1/22/2015 8:22 AM, Brahim ABRAIME wrote: I use parallel calculation When I choose spin orbit in the self consistent calculation it does not work,but spin polarized calculation work without any problem With spin orbit,it says: error in parallel LAPWSO And this is the dayfile: * * * stop error* * * *error: command /export/users/softmgr/wien2k_13/lapwsopara -up lapwso.def failed* *0.2u 0.1s 0:06.59 5.7% 0+0k 1328+1048io 16pf+0w* *** LAPWSO crashed!* * lapwso -up -p (14:59:40) running LAPWSO in parallel mode* *0.8u 0.4s 12:20.35 0.1% 0+0k 80+1368io 2pf+0w* * ubuntu3k=12user=646.573wallclock=657.44* * ubuntu2k=12user=625.837wallclock=1469.3* * ubuntu1k=12user=650.56wallclock=661.94* * Summary of lapw1para:* * ubuntu3(6) 320.568u 2.421s 5:25.58 99.2%0+0k 16+247880io 0pf+0w* * ubuntu3(6) 326.005u 2.438s 5:31.86 98.9%0+0k 7520+248400io 0pf+0w* * ubuntu2(6) 312.346u 3.215s 12:11.90 43.1%0+0k 16+249160io 0pf+0w* * ubuntu2(6) 313.491u 4.339s 12:17.40 43.1%0+0k 1840+278960io 9pf+0w* * ubuntu1(6) 322.960u 3.014s 5:27.96 99.3%0+0k 16+248584io 0pf+0w* * ubuntu1(6) 327.600u 1.931s 5:33.98 98.6%0+0k 7520+255768io 0pf+0w* *6 number_of_parallel_jobs* *running LAPW1 in parallel mode (using .machines.help)* *- starting parallel LAPW1 jobs at خ ينا 22 14:47:20 WET 2015* * lapw1 -dn -p (14:47:20) starting parallel lapw1 at خ ينا 22 14:47:20 WET 2015* *0.8u 0.4s 11:47.38 0.1% 0+0k 632+1384io 8pf+0w* * ubuntu3k=12user=634.516wallclock=648.84* * ubuntu2k=12user=614.464wallclock=1405.39* * ubuntu1k=12user=640.877wallclock=654.28* * Summary of lapw1para:* * ubuntu3(6) 314.829u 2.519s 5:20.78 98.9%0+0k 1864+249856io 0pf+0w* * ubuntu3(6) 319.687u 2.459s 5:28.06 98.1%0+0k 5696+250448io 0pf+0w* * ubuntu2(6) 307.444u 3.537s 11:44.61 44.1%0+0k 3168+252984io 20pf+0w* * ubuntu2(6) 307.020u 3.027s 11:40.78 44.2%0+0k 2808+256136io 16pf+0w* * ubuntu1(6) 317.757u 3.124s 5:25.38 98.6%0+0k 1864+250688io 0pf+0w* * ubuntu1(6) 323.120u 1.893s 5:28.90 98.8%0+0k 5696+257752io 0pf+0w* *6 number_of_parallel_jobs* *running LAPW1 in parallel mode (using .machines)* *- starting parallel LAPW1 jobs at خ ينا 22 14:35:32 WET 2015* * lapw1 -up -p (14:35:32) starting parallel lapw1 at خ ينا 22 14:35:32 WET 2015* *15.0u 0.2s 0:30.39 50.0% 0+0k 592+15552io 7pf+0w* *running lapw0 in single mode* * .machine0 : processors* * lapw0 -p(14:35:02) starting parallel lapw0 at خ ينا 22 14:35:02 WET 2015* * * *cycle 1 (خ ينا 22 14:35:02 WET 2015) (400/99 to go)* * * *start (خ ينا 22 14:35:02 WET 2015) with lapw0 (400/99 to go)* * * * * *using WIEN2k_13.1 (Release 17/6/2013) in /export/users/softmgr/wien2k_13* *on ubuntu2 with PID 26312* *Calculating HoMn2O5-unitcell in /export/users/user1/WIEN2k/tamerd/HoMn2O5-spinorbit/HoMn2O5-unitcell* ___ 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] nickel nanoparticles DOS calculation
As far as I know, it is not possible to calculate a single Ni atom having no crystal structure (no lattice parameters/spacegroup) with WIEN2k, because WIEN2k is a 'periodic' structure code. I think you must have a lattice parameter to describe the distance between atoms (the periodicity of the atoms in the lattice). I think the best you could do would be to select one of the general spacegroups (like P) and input a single inequivalent position of Ni so that you only have one atom in the crystal structure, but you would also need lattice parameters to set the 3d periodicity of the atom (maybe large ones to isolate the atom). Or maybe you need to put it in a supercell separated by a vacuum. Perhaps, someone else has experience with that and will give comment. On 1/21/2015 9:54 PM, Nik Afiza Mohd Mran wrote: Hi, * I am running wien version 14.2 (WIEN2k_14.2) on a machine of type LINUX with operating system Ubuntu 14.040, fortran compiler gfortran and math libraries MKL. * The purpose of my calculations is to get density of states for nickel nanoparticles starting from simple nickel 1 (Ni1) atom, to a bulk structure. I calculated nickel crystal structure, generated struct file from nickel cif file. But actually i need to calculate simple nickel atom with 1 atom, not a crystal structure. How do I calculate the structure with no lattice parameters/spacegroups? Details for my model: Nickel (1 atom), z: 28, atomic radius: 1.25 amstrong, x: 0.0 y: 0.0 z:0.0 no space group. just 1 atom. Hope anybody could help me with this calculation. Thank you. /~hasbunallahu wa nikmal wakil~/ NIK AFIZA BINTI MOHAMAD MRAN Graduate School of Life Sciences Ritsumeikan University, Shiga Japan nicks_...@yahoo.com afiz...@docomo.ne.jp 080 4331 1901 ___ 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] Error while running +/- 0.5e calculation
The default energy convergence criteria value for runsp_lapw should be the same as for run_lapw, which is 0.0001 Ry as given on page 60 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. However, if you are concerned about what it is, you can specify what value you want to use with the -ec flag. If you do not use the -i flag, the program will only run to 40 iterations by default. The program has stopped because you have reached the default maximum number of iterations (cycle 40). Usually, you just have to continue the calculation and run more iterations with the -NI flag or can run a calculation from the beginning and specify more iterations with the -i flag. If you search the mailing list archive, you should find that it has been mentioned at least a few times, for example: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html If the calculation does not converge with more iterations (is diverging), this might be caused by a ill-defined problem or numerical difficulty to converge. Changing the mixer algorithm or greed value might help with that. There should be discussions in the mailing list archive about that, and one of them is: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02638.html If you run the same calculation in the terminal or w2web, you should get the same result with the same WIEN2k version. You can check case.inm, but it might be that you are using a default MSEC1 mixer in WIEN2k 8.x, but a different default mixer like MSR1 in WIEN2k 14.2. On 1/5/2015 7:24 AM, Abed Reg wrote: Thanks for all I have repeated the calculation with the runsp_lapw command (Note: the first calculation is done with the w2web interface) but i have a problem of convergence as the following, a problem that i didn't find with the w2web interface: in cycle 40ETEST: .02776550 CTEST: .5085582 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END energy in SCF NOT CONVERGED First, i want to know the default energy convergence criteria value when we use the commande 'runsp.lapw Second, what causes this problem? I'll be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Error in compiling mpi-parallel version
First, the latest WIEN2k version (14.2) removed some bugs in 14.1 [ http://www.wien2k.at/reg_user/updates/ ]; so it is quite recommended to not use 14.1. Second, the error you are getting might be because the fftw3-mpi.f03 in SRC_lapw0 is probably still for version 3.3.2 of fftw3. There are two different options you can try as described at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06147.html I think the same error was reported back in December: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11661.html I don't think it was reported if they solved the problem or not. If they did, it might also be because they recompiled fftw and mpi (as mentioned in the December post) with the same compilers that they used for WIEN2k. Mixing packages compiled with different compilers like gfortan and ifort, gcc and icc, might also lead to a library function interfacing error like you seem to have. On 1/8/2015 11:02 PM, lung Fermin wrote: Dear all, Recently, I am trying to do a calculation with a supercell of about 100 atoms. Previously I have tried to do it with k-point parallelizatoin but it failed due to insufficient virtual memory. So instead I am moving to the mpi parallelization. I tried to compile the lapw0 program first at a test. The following is the settings in the Makefile: .SUFFIXES:.F .SUFFIXES:.F90 SHELL = /bin/sh FC = ifort MPF = mpif90 CC = cc FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -r8 FPOPT = -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3 -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include DParallel = '-DParallel' FGEN = $(PARALLEL) LDFLAGS = $(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread R_LIBS = -L/usr/local/lib -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide RP_LIBS = -lfftw3_mpi -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 $(R_LIBS) --- The following error is reported: touch .parallel make PARALLEL='-DParallel' ./lapw0_mpi \ FORT=mpif90 FFLAGS=' -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3 -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include '-DParallel'' make[1]: Entering directory `/home/stretch/WIEN2k/SRC_lapw0' cc -c cputim.c mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3 -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include -DParallel -c modules.F mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3 -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include -DParallel -c fft_modules.F fftw3-mpi.f03:33.14: Included at fft_modules.F:69: integer(), value :: comm 1 Error: Expected initialization expression at (1) fftw3-mpi.f03:47.14: Included at fft_modules.F:69: integer(), value :: comm 1 Error: Expected initialization expression at (1) fftw3-mpi.f03:57.14: Included at fft_modules.F:69: integer(), value :: comm 1 - What is the cause of those errors? Any suggestions in solving the issue would be appreciated. -- P.S. Some details about the system: * 45-nodes cluster formed by DELL R720/R620 servers (16 cores per node) * OS : Rocks 6.1 (CentOS) * MPI : mpif90 for MVAPICH2 2.0a * FFTW ver 3.3.3 * MKL ver 11.1.0.080 * Scalapack ver 2.0.2 * WIEN2k ver 14.1 and the setting in the parallel_option file is: setenv TASKSET no setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 --- Thanks and Regards, Fermin ___ 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] Intel ifort compiler non-commercial version
I would suggest gfortran as it is likely the most commonly used free alternative to ifort for WIEN2k. On 2/12/2015 7:20 AM, Masood Yousaf wrote: Dear Sir, thanks for the reply. its sad to hear. Kindly suggest a free and efficient alternative to intel ifort. Best wishes Masood On Thursday, February 12, 2015 11:13 PM, Gavin Abo gs...@crimson.ua.edu wrote: You are correct, there are no longer free non-commercial licenses for Intel's ifort, because too many people were not adhering to the non-commercial licensing terms [ https://software.intel.com/en-us/forums/topic/330003 ]. If you have not used the latest ifort version before, you should be able to get a trial version, but it will only work for 30 days [ https://software.intel.com/en-us/intel-parallel-studio-xe/try-buy ]. Other than that, you have to buy it. On 2/12/2015 1:47 AM, Masood Yousaf wrote: Dear Members I have been using intel ifort compiler to install wien2k code. Recently, I tried to install wien2k on to a new machine and used my previously downloaded ifort compiler but unfortunatley it is expired. I turned to the intel website to renew my product but unfortunately it seems they don't provide non-commercial products now. *Am I right ? is there any way to get free intel ifort compiler ? * link: https://software.intel. com/en-us/non-commercial- software-development https://software.intel.com/en-us/non-commercial-software-development Best wishes Masood ___ 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] Intel ifort compiler non-commercial version
You are correct, there are no longer free non-commercial licenses for Intel's ifort, because too many people were not adhering to the non-commercial licensing terms [ https://software.intel.com/en-us/forums/topic/330003 ]. If you have not used the latest ifort version before, you should be able to get a trial version, but it will only work for 30 days [ https://software.intel.com/en-us/intel-parallel-studio-xe/try-buy ]. Other than that, you have to buy it. On 2/12/2015 1:47 AM, Masood Yousaf wrote: Dear Members I have been using intel ifort compiler to install wien2k code. Recently, I tried to install wien2k on to a new machine and used my previously downloaded ifort compiler but unfortunatley it is expired. I turned to the intel website to renew my product but unfortunately it seems they don't provide non-commercial products now. *Am I right ? is there any way to get free intel ifort compiler ? * link: https://software.intel.com/en-us/non-commercial-software-development https://software.intel.com/en-us/non-commercial-software-development Best wishes Masood ___ 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] BoltzTraP
1) Download BoltzTraP.tar.bz2 from http://www.icams.de/content/?page_id=356 2) Change to and extract it in your home directory in a terminal with the two commands: cd ~ tar xvf BoltzTraP.tar.bz2 3) Edit the Makefile in a text editor like gedit; in the terminal, for example, with the two commands: cd boltztrap-1.2.5/src/ gedit Makefile Changing the contents in the Makefile so that it uses the same compiler settings that you use in siteconfig for WIEN2k usually works. For ifort, I usually make the following changes in the Makefile: 1. Comment line 4, by changing FC = gfortran to #FC = gfortran 2. Comment line 7, by changing FOPT = -g -march=native -funroll-loops -O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize -fexternal-blas to #FOPT = -g -march=native -funroll-loops -O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize -fexternal-blas 3. Comment line 10, by changing LIBS = -llapack -lblas to #LIBS = -llapack -lblas 4. Uncomment line 13, by changing #FC = ifort to FC = ifort 5. Uncomment line 14, by changing #FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML to FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 6. Change line 22 from #LIBS = -lmkl_lapack -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lguide to LIBS = -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Note: The above settings are for ifort on 64 bit Linux. If necessary, further adjust the settings for your system. 4) Compile BoltzTraP in the terminal: make 5) Check if the installation is successful by running the CoSb3 example. Continue in the terminal with the three commands: cd .. cd tests/CoSb3/ ~/boltztrap-1.2.5/src/x_trans BoltzTraP If the run completes successfully, it should output something similar to: BoltzTraP vs 1.2.5 = CoSb3 1.09124078584052 7.469009471850292E-002 5.000E-004 npoints 2034 Doping level number 1 n = 0.100E+21 carriers/cm3 Doping corresponds to 3.691981999400772E-002 excess holes per unit cell Doping level number 2 n = -0.100E+21 carriers/cm3 Doping corresponds to -3.691981999400772E-002 excess electrons per unit cell 85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w On 2/13/2015 9:18 AM, Brahim ABRAIME wrote: Dear Developpers and Users, I would like to use BoltzTraP package within Wien2K but I do not know how to install it Could You help me please Thank You ALL -- *Cordialement ** * B.ABRAIME *Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced Science, Innovation and Research * *)* ** *Doctorant chercheur ** au laboratoire de magnétisme et physique des hautes énergies * *LMPHE * *Faculté des sciences Rabat * *Université Mohamed V * *E-mails: b.abra...@gmail.com mailto:b.abra...@gmail.com * ***b.abra...@mascir.com mailto:b.abra...@mascir.com * *GSM: (+212) 6 72 48 67 77 ***(+212) 6 90 96 87 71 ___ 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] Error while running +/- 0.5e calculation
Probably, you cannot get the 'same' result (just something close to it). Madsen and Novak got F_eff = 0.438 Ry [ http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However, keep in mind that they wrote this document in 2007, so the calculation was likely with a WIEN2k version 7 or 8 [ http://www.wien2k.at/reg_user/updates/ ]. Maybe, they were using 32 bit (probably more predominate at that time). I expect they were using an older ifort/mkl (new at that time, but old today). So differences in things like WIEN2k version, between 32 and 64 bit systems, and libraries (mkl, fftw) likely make it not possible to reproduce exactly. Following the steps in Constraint_U.pdf, I got F_eff = ~0.4408 Ry. When compared to Madsen and Novak's result, the percent error is less then 1 %, |(0.441-0.438)/0.438|*100% = 0.68 %). The percent error in your case seems high (20 %): F_eff = (4*-0.007129869+5*-0.027686778)/9-(4*(-0.332762453)+5*(-0.333786554))/9-0.43229+0.46699 = 0.349481024 |(0.349-0.438)/0.438|*100% = 20.3 % As you can see in the table below, the big differences are coming from your :3DD001 and :3D 001 values for NiO_+.50. So this suggests that the problem is with your NiO_+.50 calculation. NiO_+.50 NiO_+.5-1 Mine Yours Mine Yours :FER 0.4779683788 0.43229 0.5182555839 0.46699 :3DD001 0.109619395 -0.007129869 -0.291937436 -0.332762453 :3D 001 0.126211972 -0.027686778 -0.273539538 -0.333786554 On 1/4/2015 4:41 AM, Abed Reg wrote: Thank you Mr Gavin for your reply and especially for your interesting to my questions. I have fixed the error and there was a problem in the structure file. Now every thing is ok but i didn't find the same results as in the paper of Madsen and novak. My results are as follows: 1/ First result --- FER --- in 1 files: NiO_+.50.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.43229 --- 3dd001 --- in 1 files: NiO_+.50.scf::3DD001: 3D* -0.007129869 Ry 2/ Second result --- FER --- in 1 files: NiO_+.50.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.43229 --- 3d --- in 1 files: NiO_+.50.scf::3D 001: 3D -0.027686778 Ry 3/ Third result --- FER --- in 1 files: NiO_+.5-0.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.46699 --- 3dd001 --- in 1 files: NiO_+.5-0.scf::3DD001: 3D* -0.332762453 Ry 4/ Fourth result --- FER --- in 1 files: NiO_+.5-0.scf::FER : F E R M I - ENERGY(GAUSS-.M.)= 0.46699 --- 3d --- in 1 files: NiO_+.5-0.scf::3D 001: 3D -0.333786554 Ry When i have applied the equation i did'nt find the same result as in the paper My result is U= 0.314 Ry Then i think i have made mistake but i don't know where? My best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Best RKmax
A comment: I'm not familiar with your increase RKmax until the energy start to increase again. From what I have seen or read, you want to increase RKmax until the parameter you are interested in has converged. That parameter might be total energy, EEL spectrum intensity, or another parameter. For example, you might want to refer to Figure 1(b) in [1]. In the figure, it can be seen that the total energy decreases rapidly as RKmax increases from about 3.5 to 5.5 (i.e., has not converged). However, it can be seen that the total energy has converged at about -302.5 Ry for RKmax above 5.5. From this, they choose a suitable value of 7 for RKmax. I suspect because RKmax of say 6 was too close to the transition in energy (between non-convergence and convergence) and the slight increase in accuracy of the energy for RKmax greater than 7 looks like it was not worth the additional time needed to perform the calculations (i.e., the shown increase in time per scf cycle). [1] R. J. Nicholls and A. J. Scott, Practical approaches to the accurate modelling of EELS edges using density functional theory, J. Phys.: Conf. Ser. 126, 012038 (2008). http://dx.doi.org/10.1088/1742-6596/126/1/012038 On 3/6/2015 6:43 AM, hannan.sa...@uv.es wrote: To determine the suitable size of the basis set for the case that I'm calculating. Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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] (no subject)
Search the archive: http://www.mail-archive.com/search?q=%22FERMI+-+Error%22l=wien@zeus.theochem.tuwien.ac.at On 3/8/2015 1:53 AM, Qasim Mahmood wrote: Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error */ Mr.Qasim Mahmood /* */Ph.D Schollar, PU,Lahore,Pakistan/* ___ 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] Error message during scf calculation
This might be due to the blocksize bug. The blocksize bug can be fixed by using the current 2014 version of WIEN2k, which is 14.2. On 3/24/2015 7:39 AM, farouk boutaiba wrote: Dear members After compilation of wien2k 2010, i tried to run SCF cycle with binary GaAs compound. But it doesn't work. I got the following this error: *** Error in `/root/wien2k/lapw1c': free(): corrupted unsorted chunks: 0x00b2a280 *** *** Error in `/root/wien2k/lapw1c': malloc(): memory corruption: 0x014705f0 *** however, if i tried to make calculation of ternary compound like GaMnAs with 3 atoms of Ga, one of Mn and four of As, the error change to: *** Error in `/root/wien2k/lapw1c': free(): invalid next size (fast): 0x023705e0 *** === Backtrace: = /lib64/libc.so.6(+0x7abf6)[0x2b3fe26bdbf6] /lib64/libc.so.6(+0x7b973)[0x2b3fe26be973] /root/wien2k/lapw1c[0x4a4a4c] /root/wien2k/lapw1c[0x42378f] /root/wien2k/lapw1c[0x40e47b] /root/wien2k/lapw1c[0x43ed3d] /root/wien2k/lapw1c[0x404dac] /lib64/libc.so.6(__libc_start_main+0xf5)[0x2b3fe2664a15] /root/wien2k/lapw1c[0x404ca9] === Memory map: 0040-0058b000 r-xp 08:05 416089 /root/wien2k/lapw1c 0078a000-0078f000 r--p 0018a000 08:05 416089 /root/wien2k/lapw1c 0078f000-00797000 rw-p 0018f000 08:05 416089 /root/wien2k/lapw1c 00797000-009f6000 rw-p 00:00 0 02173000-027cf000 rw-p 00:00 0 [heap] 2b3fdfcff000-2b3fdfd2 r-xp 08:05 262691 /lib64/ld-2.17.so 2b3fdfd2-2b3fdfd21000 rw-p 00:00 0 2b3fdff2-2b3fdff21000 r--p 00021000 08:05 262691 /lib64/ld-2.17.so 2b3fdff21000-2b3fdff22000 rw-p 00022000 08:05 262691 /lib64/ld-2.17.so 2b3fdff22000-2b3fdff23000 rw-p 00:00 0 2b3fdff23000-2b3fe045e000 r-xp 08:05 405349 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_intel_lp64.so 2b3fe045e000-2b3fe065d000 ---p 0053b000 08:05 405349 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_intel_lp64.so 2b3fe065d000-2b3fe066a000 rw-p 0053a000 08:05 405349 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_intel_lp64.so 2b3fe066a000-2b3fe067 rw-p 00:00 0 2b3fe067-2b3fe0b04000 r-xp 08:05 405359 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_sequential.so 2b3fe0b04000-2b3fe0d03000 ---p 00494000 08:05 405359 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_sequential.so 2b3fe0d03000-2b3fe0d0f000 rw-p 00493000 08:05 405359 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_sequential.so 2b3fe0d0f000-2b3fe1cad000 r-xp 08:05 405343 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_core.so 2b3fe1cad000-2b3fe1eac000 ---p 00f9e000 08:05 405343 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_core.so 2b3fe1eac000-2b3fe1ef rw-p 00f9d000 08:05 405343 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_core.so 2b3fe1ef-2b3fe1f0a000 rw-p 00:00 0 2b3fe1f24000-2b3fe2021000 r-xp 08:05 262707 /lib64/libm-2.17.so 2b3fe2021000-2b3fe222 ---p 000fd000 08:05 262707 /lib64/libm-2.17.so 2b3fe222-2b3fe2221000 r--p 000fc000 08:05 262707 /lib64/libm-2.17.so 2b3fe2221000-2b3fe000 rw-p 000fd000 08:05 262707 /lib64/libm-2.17.so 2b3fe000-2b3fe2223000 rw-p 00:00 0 2b3fe2223000-2b3fe223a000 r-xp 08:05 262676 /lib64/libpthread-2.17.so 2b3fe223a000-2b3fe2439000 ---p 00017000 08:05 262676 /lib64/libpthread-2.17.so 2b3fe2439000-2b3fe243a000 r--p 00016000 08:05 262676 /lib64/libpthread-2.17.so 2b3fe243a000-2b3fe243b000 rw-p 00017000 08:05 262676 /lib64/libpthread-2.17.so 2b3fe243b000-2b3fe243f000 rw-p 00:00 0 2b3fe243f000-2b3fe2442000 r-xp 08:05 262708 /lib64/libdl-2.17.so 2b3fe2442000-2b3fe2641000 ---p 3000 08:05 262708 /lib64/libdl-2.17.so 2b3fe2641000-2b3fe2642000 r--p 2000 08:05 262708 /lib64/libdl-2.17.so 2b3fe2642000-2b3fe2643000 rw-p 3000 08:05 262708 /lib64/libdl-2.17.so 2b3fe2643000-2b3fe27e6000 r-xp 08:05 262685 /lib64/libc-2.17.so 2b3fe27e6000-2b3fe29e6000 ---p 001a3000 08:05 262685 /lib64/libc-2.17.so 2b3fe29e6000-2b3fe29ea000 r--p 001a3000 08:05 262685 /lib64/libc-2.17.so 2b3fe29ea000-2b3fe29ec000 rw-p 001a7000 08:05 262685 /lib64/libc-2.17.so 2b3fe29ec000-2b3fe29f1000 rw-p 00:00 0 2b3fe29f1000-2b3fe2a06000 r-xp 08:05 262671 /lib64/libgcc_s.so.1 2b3fe2a06000-2b3fe2c05000 ---p 00015000 08:05 262671 /lib64/libgcc_s.so.1 2b3fe2c05000-2b3fe2c06000 r--p 00014000 08:05 262671 /lib64/libgcc_s.so.1 2b3fe2c06000-2b3fe2c07000 rw-p 00015000 08:05 262671 /lib64/libgcc_s.so.1 2b3fe2c07000-2b3fe2c09000 rw-p 00:00 0 2b3fe2c09000-2b3fe367d000 r-xp 08:05 405361 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_vml_avx2.so 2b3fe367d000-2b3fe387d000 ---p 00a74000 08:05 405361 /opt/intel/composer_xe_2013.0.079/mkl/lib/intel64/libmkl_vml_avx2.so 2b3fe387d000-2b3fe3895000 rw-p 00a74000 08:05 405361
Re: [Wien] Error message during scf calculation
Have you tried adding -I/opt/intel/composer_xe_2013.0.079/mkl/include after $(FOPT) in the Linker Flags? Also, see the post at the link: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10594.html On 3/25/2015 7:43 AM, farouk boutaiba wrote: I have used wien2k 2014, but diring compilation a got these message: compilation aborted for W2kinit_tmp.F (code 1) make[1]: *** [W2kinit.o] Erreur 1 make[1] : on quitte le répertoire « /root/wien2k_14/SRC_vecpratt » make: *** [real] Erreur 2 and after compilation i have this message: Compile time errors (if any) were: SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' Thank for your help / BOUTAIBA Farouk // Department of Physics // Faculty of Science // University of Science and Technology of Oran // P.O.Box: 1505 El M'Naouer // 31000 Oran//Algeria/ ___ 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] Error message during scf calculation
In the same terminal that you use to run siteconfig, what do you get as output when you enter: head -n 1 /opt/intel/composer_xe_2013.0.079/mkl/include/mkl_vml.fi On 3/25/2015 12:01 PM, farouk boutaiba wrote: I have change -L to -Ias you told me -I/opt/intel/composer_xe_2013.0.079/mkl/include after $(FOPT) in the Linker Flags, but after compilation i have the same message error. thank you sir / BOUTAIBA Farouk // Department of Physics // Faculty of Science // University of Science and Technology of Oran // P.O.Box: 1505 El M'Naouer // 31000 Oran//Algeria/ Le Mercredi 25 mars 2015 14h43, farouk boutaiba boutaib...@yahoo.fr a écrit : I have used wien2k 2014, but diring compilation a got these message: compilation aborted for W2kinit_tmp.F (code 1) make[1]: *** [W2kinit.o] Erreur 1 make[1] : on quitte le répertoire « /root/wien2k_14/SRC_vecpratt » make: *** [real] Erreur 2 and after compilation i have this message: Compile time errors (if any) were: SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' Thank for your help / BOUTAIBA Farouk // Department of Physics // Faculty of Science // University of Science and Technology of Oran // P.O.Box: 1505 El M'Naouer // 31000 Oran//Algeria/ ___ 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] Error message during scf calculation
Sorry, in siteconfig, add to the end of your Compiler options: -I/opt/intel/composer_xe_2013.0.079/mkl/include - I found in at least one module that mkl_vml.fi is needed earlier in the compile stage: root@computername:~/WIEN2k# cd SRC_vecpratt/ root@computername:~/WIEN2k/SRC_vecpratt# grep FOPT Makefile # FOPT . optimization flags FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread FFLAGS = $(FGEN) $(FOPT) root@computername:~/WIEN2k/SRC_vecpratt# grep 5102 *.msg W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' root@computername:~/WIEN2k/SRC_vecpratt# cat compile.msg ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -c W2kinit_tmp.F W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' ... root@computername:~/WIEN2k/SRC_vecpratt# gedit Makefile root@computername:~/WIEN2k/SRC_vecpratt# grep FOPT Makefile # FOPT . optimization flags FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/composer_xe_2013_sp1.1.106/mkl/include LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread FFLAGS = $(FGEN) $(FOPT) root@computername:~/WIEN2k/SRC_vecpratt# rm compile.msg root@computername:~/WIEN2k/SRC_vecpratt# make | tee -a compile.msg root@computername:~/WIEN2k/SRC_vecpratt# grep 5102 *.msg root@computername:~/WIEN2k/SRC_vecpratt# ___ 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] semicore band-ranges too large problem
I think the parameters for the 141_I41/amd spacegroup in WIEN2k need to be in the origin 2 setting, but it looks like you have entered them in the origin 1 setting. You can use Bilbao Crystallographic Server's SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] or program like VESTA [ http://jp-minerals.org/vesta/en/download.html ] to convert between the two different settings. On 3/2/2015 12:23 AM, Lyudmila Dobysheva wrote: On 02.03.2015 08:20, bayarr temuujin wrote: I am working on TiO2 Anatase and when i run SCF i get semicore band-ranges too large error. Wien2k version is 13.1. I have attached my in1, struct, scf files. I cannot understand the problem. But I have looked at the structure in xcrysden and IMHO it looks strange and the interatomic distances are unusual for oxides. Are you sure in the structure? Wikipedia gives another picture. See attachment. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] Problems with parallel hybrid functional calculation
I think you need to be concerned about the first error: mv: cannot stat `aCGT.vector': No such file or directory The other errors probably just follow because of it. What WIEN2k version are you using? I remember seeing almost the same sequence of errors before because of how the SCRATCH variable was set [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html ]. It might also help you to refer to: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10441.html ___ 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] [SPAM?] Re: k point parallel calculations
In addition: Did you setup and run the calculation from scratch for each WIEN2k version in its own directory? It is usually not a good idea to mix initialization and run of a calculation in a single directory with different WIEN2k versions. In WIEN2k 12/13, I believe the exchange and correlation potential was specified by a number is case.in0. However, words (characters) are now being used instead of a number in the 14 version. Good, it looks like you have checked the case.dayfile and *.error files. However, it looks like you have one of those cases where they don't provide anything too useful. The other thing to check would be the terminal output. Since it is failing in lapw1, you would want to run just that step (x lapw1 -p) in a terminal and see what it gives you as output in the terminal. If you are not allowed to run x lapw1 -p directly in a terminal and are required to use a queue system like qsub, the terminal output is usually written instead to a user named file (or sometimes two files, an output and error file) instead of the terminal [ http://stackoverflow.com/questions/9096959/how-to-specify-error-log-file-and-output-file-in-qsub ]. So, you should check if you haven't already done so the standard output and error file(s). On 2/24/2015 11:39 AM, Laurence Marks wrote: I am not certain, but it looks like the mixer error for 12/13 is due to a format error in your case.in0. This may be incorrect, please look at what is at line 168 of your mixer.F. In most cases where I have seen errors such as this it is because something has gone wrong earlier. Check with cat *.error as all theses files should be empty. Check that your case.clmval and case.clmcor are not empty and do not contain NAN. Look at the end of the case.output* files to check that the programs really worked. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu MURI4D.numis.northwestern.edu http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Feb 24, 2015 12:19 PM, Priyanka Seth priyanka.s...@polytechnique.edu mailto:priyanka.s...@polytechnique.edu wrote: Hello all, I have been trying to run some k-point parallel calculations for some large structures and have been having problems for versions 12, 13 and 14 on an ifort compilation. In all cases, I am running on the same number of cores as k vectors. Note that calculations begun from the same input and run on a single core calculation run without any problems. v12/v13 = This is the output for versions 12 and 13 (I've removed the node-dependent lines): LAPW0 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END SUMPARA END CORE END forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read Image PCRoutineLine Source mixer 0051693D Unknown Unknown Unknown mixer 00515445 Unknown Unknown Unknown mixer 004BC9E0 Unknown Unknown Unknown mixer 0046F4BA Unknown Unknown Unknown mixer 0046ECB0 Unknown Unknown Unknown mixer 00492B76 Unknown Unknown Unknown mixer 0049043B Unknown Unknown Unknown mixer 00407E7E MAIN__ 168 mixer.F mixer 0040414C Unknown Unknown Unknown libc.so.6 0037C241D994 Unknown Unknown Unknown mixer 00403FC9 Unknown Unknown Unknown stop error Looking at the error files, I have Error in MIXER in both versions. The dayfile ends as follows: 1.884u 0.844s 0:09.73 27.9%0+0k 0+0io 8pf+0w lcore(09:33:51) 0.046u 0.007s 0:00.14 28.5% 0+0k 0+0io 7pf+0w mixer(09:33:51) 0.000u 0.005s 0:00.04 0.0%0+0k 0+0io 8pf+0w error: command /home/pseth/SOURCES/WIEN2K_v13/mixer mixer.def failed stop error v14 === I get to the second cycle, but then the calculation crashes with Error in LAPW1 in lapw1_*.error: LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: 0 CTEST: 0 LAPW0 END There is nothing obviously wrong looking at the case.scf1_* files or at the dayfile which ends like this: lapw1 -p (09:37:40) starting parallel lapw1 at Tue Feb 10 09:37:40 CET 2015 - starting parallel LAPW1 jobs at Tue Feb 10 09:37:40 CET 2015 running LAPW1 in parallel mode (using .machines) 24 number_of_parallel_jobs [1] 30405 [2] 30437 [3] 30471 [4]
Re: [Wien] Boltztrap for spin polarized materials
In a terminal, run: path-to-BoltzTraP/src/x_trans -h BoltzTraP Change path-to-BoltzTraP to where BoltzTraP is located on your system. For example, path-to-BoltzTraP on my system is ~/boltztrap-1.2.5: ~/boltztrap-1.2.5/src/x_trans -h BoltzTraP In the output, you should see that you need the -up and -dn flags to run a spin polarized calculation. However, the spin polarized calculation needs to be a non-parallel calculation. The gather_energy.pl in path-to-BoltzTraP/util only works for parallel non-spin polarized calculations, but you could try to modify it so that it might work for parallel spin polarized and parallel spin orbit calculations. I have such a modified file, but it is a bit untested. If you want the modified file, let me know. On 3/8/2015 7:06 AM, Murugan Sundareswari wrote: Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR IN OPENING FILE (look in output) We are not sure if Boltztrap can be run for spin polarized materials. we tried both normal and -so where in we get same error in both cases... Could some one highlight if we need to link any file or is it not possible to use Boltztrap code for spin poplarized materials? Regards ___ 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] Error message during scf calculation
Good, that means that the file mkl_vml.fi exists and can be opened. However, I don't know why you still have the error that it cannot open the file, when it can be opened. The only things I can currently think of that could cause that are: a) When you added the -I line in siteconfig to the Linker Flags, maybe the change was not saved or a typo was made in entering the include location. b) A switch between accounts might be happening in the terminal, where the accounts do not have the same file permissions. For example, if the head command was ran as root, but then siteconfig was ran as a user. On 3/26/2015 6:27 AM, farouk boutaiba wrote: I have this message: ! file: mkl_vmf.fi thank you for your help. BOUTAIBA Farouk Department of Physics Faculty of Science University of Science and Technology of Oran P.O.Box: 1505 El M'Naouer 31000 Oran Algeria Le Mercredi 25 mars 2015 19h01, farouk boutaiba boutaib...@yahoo.fr a écrit : I have change -L to -Ias you told me -I/opt/intel/composer_xe_2013.0.079/mkl/include after $(FOPT) in the Linker Flags, but after compilation i have the same message error. thank you sir / BOUTAIBA Farouk // Department of Physics // Faculty of Science // University of Science and Technology of Oran // P.O.Box: 1505 El M'Naouer // 31000 Oran//Algeria/ Le Mercredi 25 mars 2015 14h43, farouk boutaiba boutaib...@yahoo.fr a écrit : I have used wien2k 2014, but diring compilation a got these message: compilation aborted for W2kinit_tmp.F (code 1) make[1]: *** [W2kinit.o] Erreur 1 make[1] : on quitte le répertoire « /root/wien2k_14/SRC_vecpratt » make: *** [real] Erreur 2 and after compilation i have this message: Compile time errors (if any) were: SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' Thank for your help / BOUTAIBA Farouk // Department of Physics // Faculty of Science // University of Science and Technology of Oran // P.O.Box: 1505 El M'Naouer // 31000 Oran//Algeria/ ___ 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] Error message during compilation
Look at the compile.msg file in SRC_lapw0 with a text editor. It will probably contain additional error information on why your gcc failed to compile the C source code into the object files (cputim.o and W2kutils.o). Also, I suggest that you download and install the current WIEN2k version. Even if you are able to compile the old 2010 version of WIEN2k, there is a good chance that you will encounter at least one of the bugs listed at http://www.wien2k.at/reg_user/updates/ and have to upgrade anyway to the latest WIEN2k version to fix the problem. On 3/23/2015 4:58 PM, farouk boutaiba wrote: Thanks sir for your help, but i have added gfortran in linux package before compilation of wien2k and i have specified in site-config my compilator ifort and gcc, i still have error after doing that. the error is: /ifort: error #10236: File not found: 'cputim.o'/ /ifort: error #10236: File not found: 'W2kutils.o'/ Thank you for your help. /BOUTAIBA Farouk/ /Department of Physics/ /Faculty of Science/ /University of Science and Technology of Oran/ /P.O.Box: 1505 El M'Naouer/ /31000 Oran/ /Algeria/ ___ 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] Fermi level
Links to the other details: Fermi Energy http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12066.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12126.html Ecut http://www.physics.oregonstate.edu/~tate/COURSES/ph575/doku.php?id=wienfaq On 4/20/2015 8:36 AM, Fecher, Gerhard wrote: The Fermi energy is by definition the energy of the highest occupied state at 0K ... and it is important ! For other details, please read the various posts in the mailing list. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Montag, 20. April 2015 15:48 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fermi level As far as I know, the zero of the Fermi Energy is not important, but once it is taken then all the energies of the calculation are relative to this value. The Ecut value is relative to the ionization energy of the individual atoms. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Ридный Ярослав Максимович yaros...@physics.susu.ac.ru Enviado: lunes, 20 de abril de 2015 07:46 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Fermi level Hello, I have calculated the Fermi level :FER : F E R M I - ENERGY(TETRAH.M.)= 0.78830 Fermi level = 0,7883 Ry Relative to what is taken to zero in the program? And another question When we write Ecut=-7.0 We cut the levels below -7.0 Ry relative to some zero. ___ 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] query about unmodified BJ potential
I am doing mBJ calculation for a ternary semiconductor. There are four options for different parametrization of mBJ: 0: Original. 1: New parametrization (Koller. 2: New parametrization for semiconductors 3: Unmodified BJ potential (Backe.) I got reasonable band gap using unmodified BJ potential, option 3, than other options. My query is that: Should I put unmodified BJ potential as mBJ potential in paper No or write simply unmodified BJ potential without mentioning mBJ potential? Yes, but it should not be necessary to write unmodified. You could simply mention that you used the Becke-Johnson (BJ) potential and cite the article J. Chem. Phys. 124, 221101 (2006). ___ 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] a rhombohedral structure
1) Go to: http://www.cryst.ehu.es/cryst/get_wp.html 2) Put 167 in the box and click ITA Settings 3) Click the R-3c :r link 4) In the table, you should see 12c (0,0,z) for the hexagonal setting and 12c (z,z,z) for the rhombohedral setting. Your In atomic position appears to be in the hexagonal setting 12c (0,0,z), where z = 0.3576. In Wien2k for R spacegroups (like R-3c), you to have to enter the atomic positions in the rhombohedral setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html ]. Did you enter in StructGen the atomic positions in the rhombohedral setting? On 4/27/2015 8:20 PM, Hajar Nejati wrote: Dear Dr. Blaha and wien2k users I have problem for making the case. struct for In2O3 in rhombohedral crystal with spacegroup R-3c (167) and these parameters: a=b=5.4928, c= 14.4242 In position: 12c (0, 0, 0.3576) O position: 18e (0.2961, 0, 0.25) With the default Rmt in w2web, the charge of In leaks out. Increasing the Rmt leads to the nn error. Can help me for making this struct? The best ___ 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] Error in mpi+k point parallelization across multiple nodes
On page 131 in the User's Guide for Intel mkl 11.1 for Linux [ https://software.intel.com/en-us/mkl_11.1_ug_lin_pdf ], it has: libmkl_blacs_intelmpi_lp64.so = LP64 version of BLACS routines for Intel MPI and MPICH2 So -lmkl_blacs_intelmpi_lp64 might also work with MPICH2. From the compile settings, it looks like compiler version 11.1 build 46 is being used, which uses version 10.2 Update 2 of mkl [ https://software.intel.com/en-us/articles/which-version-of-ipp--mkl--tbb-is-installed-with-intel-compiler-professional-edition ]. I could not find the mkl system requirements page for 10.2, but for 10.3, it has that 10.3 was validated with MPICH2 version 1.3.2p1 [ https://software.intel.com/en-us/articles/intel-mkl-103-system-requirements ]. The MVAPICH2-2.0a that was mentioned as being used is based on MPICH-3.0.4 [ http://mvapich.cse.ohio-state.edu/static/media/mvapich/MV2_CHANGELOG-2.1.txt ]. It looks like Intel did not validate MPICH3 until about mkl version 11.2 with MPICH3 version 3.1 [ https://software.intel.com/en-us/articles/intel-mkl-112-system-requirements ]. Fermin, it looks like you provided information from the WIEN2k dayfile and error files. However, are there any error messages in the standard output? For example, standard output should be what you get in a terminal after you execute runsp_lapw -p. However, since clusters typically require that calculations be submitted using a job submission system, the standard output is usually written instead to a user specified file. On some systems, for example, the calculation isn't executed with runsp_lapw -p but with qsub -j oe -o output.log myscript.pbs [ http://arc.it.wsu.edu/UserGuide/Using_Qsub.aspx ], where the script file called myscript.pbs would contain a line to execute runsp_lapw -p and the standard output would be written to the file called output.log. On 5/4/2015 12:08 AM, Peter Blaha wrote: No !!! (Can use it only if you are using intelmpi). I'm not sure (and it may even depend on the compiler version) which mpi-versions are supported by intel. But maybe try the simplest version -lmkl_blacs_lp64 Am 04.05.2015 um 08:03 schrieb lung Fermin: Is it ok to use -lmkl_blacs_intelmpi_lp64? ___ 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] Discrepancy between DoS plot and bandstructure plot for position of fermi level
Remove -orb from the 'x lapw1' steps: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html On 4/28/2015 11:44 AM, saurabh samant wrote: Respected Peter Blaha Sir, I have plotted the bandstructure in w2web with the following commands: 1. Create fecr2s4ggau.klist band 2. x lapw1 -band -up -orb 3. x lapw1 -band -dn -orb 4. x lapwso -up -orb 5. edit fecr2s4ggau.insp 6. x spaghetti -up -so 7. plot bandstructure Sir, eagerly waiting for your help and directions. Thanking You, Yours sincerely Saurabh Samant On Tue, Apr 28, 2015 at 10:48 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: How did you create the bandstructure plot ? Please describe the sequence of commands. It looks as if you did not plot the spin-orbit splitted bands ? Am 27.04.2015 um 09:49 schrieb saurabh samant: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence and conduction band. But as far as I know it should be at the top of valence band. So,why is this discrepancy. Plz help to fix this problem. I am also attaching dosplot and bandstructure plot for your reference. Thanking You, Yours sincerely Saurabh Samanta Ph.D. candidate NIT Raipur ___ 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] Error in mpi+k point parallelization across multiple nodes
Ok, now it is clear that there is no additional error messages. Unfortunately, I cannot tell specifically what went wrong from those error messages. You might try replacing mpirun with mpirun_rsh. As you can see at http://mailman.cse.ohio-state.edu/pipermail/mvapich-discuss/2013-May/004402.html they replaced mpirun with mpirun_rsh, and it seems that they found a problem with passwordless ssh. In your parallel_options file, you might also want to change setenv USE_REMOTE 0 to setenv USE_REMOTE 1, then try both 0 and 1 for MPI_REMOTE to check if any of these other configurations work or not while using mpirun. On 5/6/2015 11:23 AM, lung Fermin wrote: Thanks for the reply. Please see below. As I asked before, did you give us all the error information in the case.dayfile and from standard output? It is not entirely clear in your previous posts, but it looks to me that you might have only provided information from the case.dayfile and the error files (cat *.error), but maybe not from the standard output. Are you still using the PBS script in your old post at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11770.html ? In the script, I can see that the standard output is set to be written to a file called wien2k_output. Sorry for the confusion. Yes, I still use the PBS script in the above link. The posts before are from the standard outputs (wien2k). When using 2 nodes with 32 cores for one k point, the standard output gives Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-1 8 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 number of processors: 32 LAPW0 END [16] Failed to dealloc pd (Device or resource busy) [0] Failed to dealloc pd (Device or resource busy) [17] Failed to dealloc pd (Device or resource busy) [2] Failed to dealloc pd (Device or resource busy) [18] Failed to dealloc pd (Device or resource busy) [1] Failed to dealloc pd (Device or resource busy) LAPW1 END LAPW2 - FERMI; weighs written [z1-17:mpispawn_0][child_handler] MPI process (rank: 0, pid: 28291) terminated with signal 9 - abort job [z1-17:mpispawn_0][readline] Unexpected End-Of-File on file descriptor 9. MPI process died? [z1-17:mpispawn_0][mtpmi_processops] Error while reading PMI socket. MPI process died? [z1-17:mpirun_rsh][process_mpispawn_connection] mpispawn_0 from node z1-17 aborted: Error while reading a PMI socket (4) [z1-18:mpispawn_1][read_size] Unexpected End-Of-File on file descriptor 21. MPI process died? [z1-18:mpispawn_1][read_size] Unexpected End-Of-File on file descriptor 21. MPI process died? [z1-18:mpispawn_1][handle_mt_peer] Error while reading PMI socket. MPI process died? cp: cannot stat `.in.tmp': No such file or directory stop error - And the .dayfile reads: on z1-17 with PID 29439 using WIEN2k_14.2 (Release 15/10/2014) start (Thu Apr 30 17:36:59 2015) with lapw0 (40/99 to go) cycle 1 (Thu Apr 30 17:36:59 2015) (40/99 to go) lapw0 -p (17:36:59) starting parallel lapw0 at Thu Apr 30 17:36:59 2015 .machine0 : 32 processors 904.074u 8.710s 1:01.54 1483.2% 0+0k 239608+78400io 105pf+0w lapw1 -p -c (17:38:01) starting parallel lapw1 at Thu Apr 30 17:38:01 2015 - starting parallel LAPW1 jobs at Thu Apr 30 17:38:01 2015 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-17 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18 z1-18(8) 469689.261u 1680.003s 8:12:29.52 1595.1% 0+0k 204560+31265944io 366pf+0w Summary of lapw1para: z1-17 k=0 user=0 wallclock=0 469788.683u 1726.356s 8:12:31.33 1595.5%0+0k 206128+31266512io 379pf+0w lapw2 -p-c (01:50:32) running LAPW2 in parallel mode z1-17 0.034u 0.040s 1:35.16 0.0% 0+0k 10696+0io 80pf+0w Summary of lapw2para: z1-17 user=0.034 wallclock=95.16 ** LAPW2 crashed! 4.645u 0.458s 1:42.01 4.9% 0+0k 74792+45008io 133pf+0w error: command /home/stretch/flung/DFT/WIEN2k/lapw2cpara -c lapw2.def failed stop error - When it runs fine on a single node, does it always use the same node (say z1-17) or does it run fine on other nodes (like z1-18)? Not really. The nodes were assigned randomly. ___ 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] Error in mpi+k point parallelization across multiple nodes
See below for my comments. Thanks for all the information and suggestions. I have tried to change -lmkl_blacs_intelmpi_lp64 to -lmkl_blacs_lp64 and recompile. However, I got the following error message in the screen output LAPW0 END [cli_14]: [cli_15]: [cli_6]: aborting job: Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(110): MPI_Comm_size(comm=0x5b, size=0x7f190c) failed PMPI_Comm_size(69).: Invalid communicator aborting job: Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(110): MPI_Comm_size(comm=0x5b, size=0x7f190c) failed PMPI_Comm_size(69).: Invalid communicator ... [z0-5:mpispawn_0][readline] Unexpected End-Of-File on file descriptor 20. MPI process died? [z0-5:mpispawn_0][mtpmi_processops] Error while reading PMI socket. MPI process died? [z0-5:mpispawn_0][child_handler] MPI process (rank: 14, pid: 11260) exited with status 1 [z0-5:mpispawn_0][child_handler] MPI process (rank: 3, pid: 11249) exited with status 1 [z0-5:mpispawn_0][child_handler] MPI process (rank: 6, pid: 11252) exited with status 1 . This is probably because you are using the wrong blacs library. The -lmkl_blacs_lp64 is for MPICH, but you are using a variant of MPICH3. Previously I compiled the program with -lmkl_blacs_intelmpi_lp64 and the mpi parallelization on a single node seems to be working. I notice that during the run, the *.error files have finite sizes, but I re-examine them after the job finished and there were no errors written inside (and the files have 0kb now). Does this indicates that the mpi is not running probably at all even on a single node? But I have checked the output result and it's in agreement with the non-mpi results..(for some simple cases) Sounds like it is working fine on a single node. At least for now, stay with -lmkl_blacs_intelmpi_lp64 as it works for a single node. As I asked before, did you give us all the error information in the case.dayfile and from standard output? It is not entirely clear in your previous posts, but it looks to me that you might have only provided information from the case.dayfile and the error files (cat *.error), but maybe not from the standard output. Are you still using the PBS script in your old post at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11770.html ? In the script, I can see that the standard output is set to be written to a file called wien2k_output. When it runs fine on a single node, does it always use the same node (say z1-17) or does it run fine on other nodes (like z1-18)? I also tried changing the mpirun to mpiexec as suggested by Prof. Marks by setting: setenv WIEN_MPIRUN /usr/local/mvapich2-icc/bin/mpiexec -np _NP_ -f _HOSTS_ _EXEC_ in the parallel_option. In this case, the program does not run and also does not terminate (qstat on cluster just gives 00:00:00 for the time with a running status).. At least for now, stay with mpirun since it works on a single node. ___ 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] complex
Yes, the x_lapw script automatically detects whether to use -c or not. So for any subroutine that you call with 'x' in front of it like 'x lapw2' [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html ]. On 5/10/2015 8:19 PM, Yundi Quan wrote: Hi, For crystal structures without inversion symmetry, the complex option -c has to be used. Does the individual subroutines (such as lapw0, lapw1, and lapw2) of WIEN2k automatically detect whether to use -c or not? After scf calculation, I run x lapw1 without the -c option for a crystal with broken inversion symmetry. It didn't give any error messages or even warnings. ___ 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] trouble with generating rxesw file
First, I suggest that you upgrade to WIEN2k 14.2, because some updates have been made to SRC_tetra [ http://www.wien2k.at/reg_user/updates/ , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html (patch to only WIEN2k 14.1?)]. Second, this might be due to a bug in SRC_tetra/ados.f. I think the problem might be because dosold1(i,l) is used the first time without being initialized (line 85 of ados.f in WIEN2k 14.2). However, dosold1(i,l) is not a problem after that (as it is set in line 86). There seems to be a history behind the problem as described in the old post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03526.html It seems that dosold1=0.0 was used outside the if(rxes ) and if(rxesw ) statements in the past. This, however, caused a problem for the non-rxesw and non-rxes paths, such that dosold1=0.0 was moved inside the if(rxes ) statement. However, it seems that the following line should have also been put after the allocate statement (on line 37 of ados.f in WIEN2k 14.2) in the if(rxesw ) statement: dosold1=0.0 On 5/4/2015 6:04 AM, Tolhurst, Thomas wrote: Hello, This is an elaboration on an unresolved problem with I am having with rxes calculations. I have asked about this a little bit in a previous post, but the problem has persisted. Any help that can be provided will be greatly appreciated. I am running wien2k version 13.1. I am trying to obtain k-selective rxes spectra through the series of commands: x txspec (this is being done in place of x initxspec) x tetra -rxesw 0.76 0.83 x tetra -rxes x txspec x lorentz My case.inxs looks like this: Title: Atom 1 L3 absorption spectrum 6 (atom) 1 (n core) 0 (l core) 0,0.5,0.5 (split, Int1, Int2) -40,0.02,20 (EMIN,DE,EMAX) EMIS (type of spectrum) 1.00(S) 0.001(gamma0) 1.50(W only for EMIS) AUTO (AUTO or MANually select Energy ranges for broadening) -16.71939 -34.05984 -34.11985 My case.int looks like this: Autocreate Title: Atom 1 L3 absorption spectrum -2.4910127 0.0014700 1.9188713 0.000 2 63 l+1 01 tot I am using the mBJ potential and after the scf calculation, I end up with Ef = 0.4489051779 and Eg = 4.127 eV. I am using an un-shifted k-mesh. Following that I run lapw2 -qtl -p. I am trying to get rxes spectra by considering k-points only around the edge of the conduction band. For example using E1 = 0.76 and E2 = 0.83. I run into problems with the execution of tetra -rxesw E1 E2. Since this step fails, the rest of the attempt to calculate the spectra fails. After running tetra -rxesw E1 E2 the first entry in the weighting file case.rxes will read NAN or be on the order of magnitude of 10^20, whereas all other entries seem to be on the order of 10^1 or less. For example, I tend to find something like this: $ cat case.rxes Energy 0.763 0.829 atom,column 6 3 0 0 1 1 NaN NaN 1 2 0.994939263910E-02 0.844427585602E+01 1 3 0.835545267910E-02 0.724503898621E+01 1 4 0.870894733816E-02 0.771706342697E+01 1 5 0.780950719491E-02 0.698161888123E+01 1 6 0.949013140053E-02 0.821397781372E+01 ... If I then run tetra -rxes my case.dos1eV file tends to have several (or even all) entries reading NAN in the second and third columns, or -2.71202** NaN in several rows. I have tried varying the parameters in case.int and there seems to be no effect. I have also tried varying E1 and E2 quite widely. It seem that for very large separations of E1 and E2, for example when running: x tetra -rxesw 0.5 1.5 I get a sensible case.rxes file, the beginning of which is: Energy 0.500 1.500 atom,column 6 3 0 0 1 1 0.100038540363E+01 0.302590393066E+03 1 2 0.964178562164E+00 0.299021881104E+03 1 3 0.941299080849E+00 0.295303039551E+03 1 4 0.928038597107E+00 0.286147766113E+03 1 5 0.940963864326E+00 0.297471984863E+03 1 6 0.950316071510E+00 0.298051269531E+03 1 7 0.450937390327E+00 0.141126739502E+03 1 8 0.470923691988E+00 0.147648559570E+03 1 9 0.474452346563E+00 0.148927307129E+03 and the rest of the calculation for the DOS and spectra proceeds without trouble. Having an energy window this large is not practical for me however. In order to compare with my experimental results I need to bring the upper energy limit to about 0.83 Ry. Doing this gives the following case.rxes: Energy 0.500 0.830 atom,column 6 3 0 0 1 1 0.170639701031E+22 0.942095565796E+01 1 2 0.194154866040E-01 0.972570705414E+01 1 3 0.162541195750E-01 0.901446437836E+01 1 4 0.164440535009E-01 0.778677415848E+01 1 5 0.144636239856E-01
Re: [Wien] why LAPW2 does not need case.vectorsodn file?
For a non-spin polarized spin-orbit calculation (run_lapw -so), lapw2 should read one file case.vectorso. So you do not need case.vectorsodn. For a spin polarized spin-orbit calculation (runsp_lapw -so), lapw2 should read two files case.vectorsoup and case.vectorsodn. So you do need case.vectorsodn. If you check the :log file (after running: runsp_lapw -so), you will probably see that case.vectorsoup and case.vectorsodn are read it two different steps: x lapw2 -up -c -so = lapw2 reads case.vectorsoup x lapw2 -dn -c -so = lapw2 reads case.vectorsodn (as unit 10 in dnlapw2.def) On 5/8/2015 8:08 AM, Martin Gmitra wrote: Dear Wien2k users, I am just perhaps coming with a primitive question. I had a look into the code for lapw2 and I can not see a point why lapw2 does not read case.vectorsodn file in case we are dealing with non-magnetic calculations with spin-orbit coupling. Is there a simple explanation why we do not need information from the case.vectorsodn? Thanks in advance for replay, Martin Gmitra Uni Regensburg ___ 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] error in uplapw1.error file
Your scf calculation is probably non-complex, so you have to remove the '-c'. On 5/10/2015 10:24 AM, saurabh samant wrote: Dear WIEN2k users, I am doing a spin-polarized mBJ calculation with SO as given in UG. After the calculation converged successfully, I was trying to plot the bandstructure after creatiing klist_band by giving the following command: x lapw1 -band -up -c which gave the following error in uplapw1.error file: Error in LAPW1 'INILPW' - can't open unit: 5 'INILPW' -filename: fecr2s4mbj.in1c 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Sir, Plz help to resolve this problem. Thanking You, Yours sinjcerely Saurabh Samanta Ph.D. candidate ___ 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] Adding excitonic effects
FYI, there is a separate BSE code for WIEN2k called BSE@WIEN2k. It seems to require a cluster with hundreds of cores and a large amount of memory as described on slide 23 in the document at: http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/DFT_advanced.pdf It cannot be downloadable from Dr. C. Ambrosch-Draxl's old website anymore as it no longer exists. However, you should be able to still read about it on wayback: https://web.archive.org/web/20120415092421/http://amadm.unileoben.ac.at/codes_wien2k.html If your interested in it, I think you can try requesting it from Dr. R. Laskowski: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03642.html On 5/16/2015 12:28 AM, Xavier Rocquefelte wrote: To properly describe an exciton, which is a two-particle entitie, you need a two-particle theory at least. DFT is a one particle theory, thus it is not suited to properly describe excitonic effects. For solids you must use the Bethe Salpeter Equation (BSE) which is implemented in other codes and very expensive in terms of computational time and memory. Another strategy is to mimick the effect of the exciton on the optical properties using DFT and a corehole approach. This last strategy is pragmatic and not exact, but it allows to deals with this 2-particle problem using a one-particle approach in a mean-field manner. Usually, a half corehole is used. It corresponds to the Slater transition state and it gives nice results in general. What kind of transtions are your doing? Does it implies core states? If yes you can easily remove half an electron in the file case.inc. If the transition is from valence states, the problem is more tricky to solve. Best Regards Xavier Dileep Krishnan dil...@jncasr.ac.in a écrit : Hi Users and Developers, I was calculating optical properties by OPTIC program. How can I add excitonic effects into the calculation? -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore-560064, INDIA. ___ 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] Wien2k OPTIC crashing for XMCD calculation
An additional comment:
I have seen that input conversion error before when IPRINT in case.inc
was set to 1 for only some atoms. Setting IPRINT = 1 for all atoms
in the case.inc file seemed to remove the error.
On 5/15/2015 1:23 AM, Peter Blaha wrote:
You cannot do XMCD without spin-orbit coupling.
You NEVER added a line with lapwso in your description of what you
actually did and also the lapw2 step (-fermi) is missing.
Please check carefully the UG and previous posts on the EXACT sequence
of commands.
If this does not help, send us the EXACT list of commands you entered !!
Am 15.05.2015 um 09:01 schrieb Santu Baidya:
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
** Thank you for your suggestions. As you see from my previous mail I
first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as
i see from forum.
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom
e) x optic -so -up
Then the problem comes with error...
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2AF40916AC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line XMCD 1 L23 in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014)
for calculating xmcd spectra of Co L23 edge for 8 atoms system.
So I generated case.struct file. The did normal
GGA+U spin polarized calculation using runsp_lapw -orb -p.
Then I ran few commands as mentioned in userguide and wien2k
forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line XMCD 1 L23
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it
crashes with error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c
upoptic.def failed
After looking into other such error in wen2k forum I do not find
its solution which led me to report it in the forum and asking
for solution if known. My system has only 8
Re: [Wien] Compilation error
First, install the latest WIEN2k version (14.2) unless you want to experience the frustration of the WIEN2k 13.1 bugs listed at http://www.wien2k.at/reg_user/updates/ Second, regarding the errors like f951: error: unrecognized command line option -ip, if you do a google search, it looks like f951 might be a gfortran error. So you might have specified a gfortran compiler instead of an ifort compiler for the fortran compiler during siteconfig. As it says, check the compile.msg file in SRC_dstart, because the information in the compile.msg file might make it more clear as to what exactly went wrong. On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote: Dear Wien2k users, I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer Xe 2013 SP1 installed. I chose following in the compilation: System : I ; linuxfc Compiler: ifort, icc Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io FFTW options:-DFFTW3 -I/home/temuujin/local/include 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 FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib And after compilation, i get following error: SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127 SRC_dstart/compile.msg:make: *** [seq] Error 2 SRC_dstart/compile.msg:f951: error: unrecognized command line option -ip SRC_dstart/compile.msg:f951: error: unrecognized command line option -mp1 SRC_dstart/compile.msg:f951: error: unrecognized command line option -assume SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1 SRC_dstart/compile.msg:make: *** [para] Error 2 SRC_hf/compile.msg:f951: error: unrecognized command line option -ip SRC_hf/compile.msg:f951: error: unrecognized command line option -mp1 SRC_hf/compile.msg:f951: error: unrecognized command line option -assume SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1 SRC_hf/compile.msg:make: *** [rp] Error 2 SRC_hf/compile.msg:f951: error: unrecognized command line option -ip SRC_hf/compile.msg:f951: error: unrecognized command line option -mp1 SRC_hf/compile.msg:f951: error: unrecognized command line option -assume SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1 SRC_hf/compile.msg:make: *** [cp] Error 2 SRC_lapw0/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw0/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw0/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw1/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw1/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw2/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw2/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [cp] Error 2 Would really appreciate help on this one. ___ 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] Wien2k OPTIC crashing for XMCD calculation
In the runsp_lapw script of WIEN2k 14.2, there is:
lcore:
...
total_execlcore -up #line 738
...
total_execlcore -dn #line 742
Since total_exec calls teststop when lcore -up finishes, I think it
never continues with lcore -dn. Any ideas on how to best fix it so
that x lcore -dn does not have to be executed manually?
On 5/18/2015 5:50 AM, Peter Blaha wrote:
If you look into your own log file, you can see that
(runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so
Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so
Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so
Fri May 15 10:01:39 CEST 2015 (x) lcore -up
Fri May 15 10:02:08 CEST 2015 (x) kgen -so
runs lcore only for -up
so execute:
x lcore -dn
On 05/18/2015 09:42 AM, Santu Baidya wrote:
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in
case.inc and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
2.04731416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
so on.
But in case.corewfdn there is no such information, only written
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic
...it shows the error
forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 10693
As if it can not read case.corewfdn. Is there anything that I should do
to case.inc for up and down separately though I see only one case.inc
and case.inc_st files. There is a case.incup file with no data.
Thanking you ,
Santu Baidya
On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:
Did you set IPRINT=1 in case.inc (and rerun lcore) ??
Check the content of the file CoO.corewfup
---
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300
FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
mailto:bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] w2web optic spin polarized outputjointup / dn
In w2web of WIEN2k 14.2,to view case.outputjointup and case.outputjointdn for a spin polarized optic calculation, try: a) Replacing all occurences of $CASE.outputjoint with $CASE.outputjoint$spin in $WIENROOT/SRC_w2web/htdocs/exec/optic.pl. or b) Apply optic.patch. 1. To get optic.patch, go to: https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 2. Click WIEN2k-Patches, click Download ZIP 3. The patch can be applied according to the README in the zip archive ___ 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] W2web is not running?????
In SRC_w2web/bin/w2web on line 656, I suggest that you use a text editor to change Failed to open file to Failed to open file $full. By adding $full, it might output in the error message what file it cannot open. After saving the change to the w2web file, you will need to kill all running instances of w2web, execute w2web again, then in Firefox check if file information has been added to the error message. On 4/15/2015 2:18 PM, Kalani Hettiarachchi wrote: I recently ordered WEIN2K_14.2 and I have installed its sequential version in my ubuntu 14.10, intel core i7 machine. I have Intel composer_xe_2015 free trial version for ifort, icc and mkl. The Wein2K has been compiled correctly, without any errors. When I try to set up w2web it works as follows: w2web ### # w2web starter # # Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ # ### w2web installer on host XX.YYY ### # w2web installer # # Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ # # Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ # ### w2web installer on host XX.YYY ### # w2web installer # # Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ # ### Checking for Installation in /home/xx/.w2web/XX.YYY w2web w2web server started, now point your web browser to http://kalaneel.linux2015:7890 http://kalaneel.linux2015:7890/ http://kalaneel.linux2015:7890/ http://kalaneel.linux2015:7890/ Next I open the Firefox browser and type http://XX.YYY:7890 http://kalaneel.linux2015:7890/ http://XX.YYY:7890/ http://kalaneel.linux2015:7890/. Then it was asking username and password. Next it prints Error-Failed to open file in browser blank page. I have tried kill -9 pid and rm -r ~/.w2web from my /home/x/ and redo the procedure, but it is the same. Even I have recompiled the WEIN2K, but the problem is the same. I have perl installed in /usr/bin/perl. I need a help to fix this problem. Do you know the reason and how to fix this. I have done all the command on my $WEINROOT folder in /home//. This is my home computer and I don't have static domain, but I tried to browse http://XX.YYY:7890/ http://kalaneel.linux2015:7890/ in locally, it is in the same machine. Thanks, Kalani ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] w2web is not running??
The problem might have been caused by using a special character in the base directory where WIEN2k was installed, for example: /home/username/$WIEN2k After a) reinstalling WIEN2k in a directory without the special character ($), like /home/username/WIEN2k, and b) fixing the WIEN2k .bashrc settings (likely $WIENROOT), Kalani has told me that it is working now. On 4/16/2015 12:58 PM, Peter Blaha wrote: You are mixing up the path of the different programs. Where did you install wien2k ? (in which directory). This should be your $WIENROOT and a path to this directory must be set. This is usually done by changing into this directory and using the command userconfig_lapw. Then log out and in again. You seem to have a /home/local//SRC_w2web/bin/w2web and /home/local//SRC_w2web/htdocs which is most likely not a valid path. I guess I already told you to remove w2web from your $home directory. Am 16.04.2015 um 18:07 schrieb Kalani Hettiarachchi: Thanks for your reply Gavin! I have added Failed to open file $full in SRC_w2web/bin/w2web and kill -9 pid and rm -r ~/.w2web from my home directory. Then I type w2web in WEINROOT directory. It sets up w2web usr name and pawd. It says Installing... Attempting to start now... to start /home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser but it doesn't ask information even to login. Then I went to SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now point your web browser to http://hostname:7890 http://hostname:7890/. When I go to the browser it says Error - Failed to open file /home/local//SRC_w2web/htdocs. Is this due to Perl version? I am using perl5.20.1? Thanks Kalani Hettiarachchi ___ 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] Free Intel Software Development Tools
FYI, it looks like Intel is offering free software development tools again for certain qualified uses. More information can be found at: https://software.intel.com/en-us/qualify-for-free-software ___ 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] x symmetry problem
If you search the mailing list archive, you should find that the error is commonly caused by rounding problems in the atomic positions: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07944.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06624.html If you send the struct file, someone might be able to help you further. On 4/4/2015 8:26 AM, ben amara imen wrote: Dear All, my struct file includes 2 atoms I do Initialization step on WIEN2k (2009) and it is ok I do again the same step on WIEN2k-11.1 , I have this problem : *_when runing x symmetry, this message is shown: 2 missing _* I understood that the second atom is not found , even it is eliminated from struct.file what can I do ? Thank in advance Best ___ 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] error in monoclinic optimization
For option 7 with 15 structures and 1% change during x optimize on the initial struct file that you provided, the TlSbSe2_mon__11.0.struct does not pass x nn as the struct file has a multiplicity problem (Mult not equal): username@computername:~/wiendata/TlSbSe2$ mkdir TlSbSe2_mon__11.0 username@computername:~/wiendata/TlSbSe2$ cd TlSbSe2_mon__11.0/ username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ cp ../TlSbSe2_mon__11.0.struct . username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ ls TlSbSe2_mon__11.0.struct username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ x nn specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 ... ATOM 8 Se ATOM 6 Sb RMT( 8)=2.36000 AND RMT( 6)=2.48000 SUMS TO 4.84000 LT. NN-DIST= 4.87665 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file ... NN created a new TlSbSe2_mon__11.0.struct_nn file = I did not try it, but you could try to use the struct file suggested by x nn. ... On 4/8/2015 5:40 AM, wasim raja Mondal wrote: I was running with wien2k_14. I have reproduced the same error with wien2k_13. My structure file is given below: TlSbSe2 P LATTICE,NONEQUIV.ATOMS: 8 4_P21 MODE OF CALC=RELA unit=ang 17.093770 7.742211 23.902777 90.00110.39 90.00 ATOM -1: X=0.0538 Y=0.0113 Z=0.8551 MULT= 2 ISPLIT= 8 -1: X=0.9462 Y=0.5113 Z=0.1449 Tl NPT= 781 R0=0.0500 RMT=2.5000 Z: 81.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.0613 Y=0.0070 Z=0.3959 MULT= 2 ISPLIT= 8 -2: X=0.9387 Y=0.5070 Z=0.6041 Se NPT= 781 R0=0.5000 RMT=2.3600 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.1878 Y=0.0044 Z=0.6125 MULT= 2 ISPLIT= 8 -3: X=0.8122 Y=0.5044 Z=0.3875 Sb NPT= 781 R0=0.1000 RMT=2.4800 Z: 51.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.2085 Y=0.0040 Z=0.1079 MULT= 2 ISPLIT= 8 -4: X=0.7915 Y=0.5040 Z=0.8921 Se NPT= 781 R0=0.5000 RMT=2.3600 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.3148 Y=0.4990 Z=0.3595 MULT= 2 ISPLIT= 8 -5: X=0.6852 Y=0.9990 Z=0.6405 Tl NPT= 781 R0=0.0500 RMT=2.5000 Z: 81.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.4190 Y=0.5080 Z=0.1113 MULT= 2 ISPLIT= 8 -6: X=0.5810 Y=0.0080 Z=0.8887 Sb NPT= 781 R0=0.1000 RMT=2.4800 Z: 51.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.6053 Y=0. Z=0.3816 MULT= 2 ISPLIT= 8 -7: X=0.3947 Y=0.5000 Z=0.6184 Se NPT= 781 R0=0.5000 RMT=2.3600 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.6558 Y=0.0080 Z=0.1051 MULT= 2 ISPLIT= 8 -8: X=0.3442 Y=0.5080 Z=0.8949 Se NPT= 781 R0=0.5000 RMT=2.3600 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 2 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0.5000 0 0-1 0. 2 ___ 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] C2/m (#SG 12) space group structure
I think your struct file will be okay if you select for the lattice in StructGen spacegroup 12_B2/m instead of CXZ, and of course, use setrmt again after changing to 12_B2/m. Sure, you should be able to specify 'all' the atomic positions in the general CXZ lattice to get the same structure. However, it should be much easier to specify just the inequivalent positions in the 12_B2/m spacegroup and let StructGen generate the equivalent positions for you. On 4/8/2015 11:01 AM, Daniel Menendez wrote: Hi, I have a problem setting a monoclinic structure. I am following the user's guide instructions, so I've transformed the structure (attached as a CIF file) to B-centered using SETSTRU: Initial Setting: C12/m1 (12) 12 21.205 12.530 3.859 90 93.30 90 13 S 1 8j 0.9308700.8819000.155420 S 2 4i 0.7588500.000.576840 N 3 8j 0.6998400.8215800.950210 C 4 4i 0.9706800.000.067430 C 5 8j 0.8643500.9462100.297000 C 6 8j 0.8065600.8916600.413140 C 7 8j 0.5268300.9017500.410820 C 8 4i 0.5560000.000.314410 C 9 4i 0.6105700.000.126780 C 10 8j 0.6391000.9029800.029960 H 11 8j 0.7334700.8495600.195300 H 12 8j 0.8160300.8336400.618280 H 13 8j 0.5487100.8278100.342280 Final structure Final Setting: B112/m (12) 12 #B112/m 21.2050 21.3336 12.5300 90.00 90.00 169.60 13 S 1 - 0.775450-0.155420 0.881900 S 2 - 0.182010-0.576840 0.00 N 3 - -0.250370 -0.950210 0.821580 C 4 - 0.903250-0.067430 0.00 C 5 - 0.567350-0.297000 0.946210 C 6 - 0.393420-0.413140 0.891660 C 7 - 0.116010-0.410820 0.901750 C 8 - 0.241590-0.314410 0.00 C 9 - 0.483790-0.126780 0.00 C 10 - 0.609140-0.029960 0.902980 H 11 - 0.538170-0.195300 0.849560 H 12 - 0.197750-0.618280 0.833640 H 13 - 0.206430-0.342280 0.827810 The proper case.struct is attached. Structure detection fails, either if I initialize with the individual mode (view outputsgroup): warning: !!! Bravais lattice has changed. sgroup found: 1 (P 1) Note that shift vector for this space group is defined , or if I run in fast mode (STDOUT): Number and name of space group: 1 (P 1) warning: !!! Bravais lattice has changed. bnext is symmetry /b symmetry(16:16:17) gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 0.003u 0.002s 0:00.04 0.0% 0+0k 2104+72io 9pf+0w This seems to contradict the user's guide: For centered monoclinic lattices only the CXZ setting is supported and the *monoclinic angle must be gamma*(pg. 39). I've also tried with B2/m11, with the following error: bnext is sgroup /b sgroup (16:08:43) error: alpha = 93.30 and not equal 90. Exiting now. error: alpha = 93.30 and not equal 90. Exiting now. error: alpha = 93.30 and not equal 90. Exiting now. 0.000u 0.001s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/daniel/wien2k/14.2/sgroup -wi btdmttf_tcnq.struct -wo btdmttf_tcnq.struct_sgroup -set-TOL=0.1 failed bn stop error n /b - Details I am running wien2k version 14.2 on a machine of type cluster with Fedora 20 operating system, ifort (IFORT) 14.0.1 20131008 fortran compiler, and default math libraries. The purpose of my calculations is to get a good density to perform QTAIM. I am using w2web with the default values and 80 k-points in full BZ. - Thank you in advance, Daniel ___ 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] Error in lapw0
Did you create the file wien2k.32bits.in0? The file is usually created by executing init_lapw. On 5/19/2015 5:51 AM, muhammed thaha hashim wrote: Dear All, I am running Wien2k 32bits on Linux (Arch) operating system. I am a grad student. My goal is to evaluate the performance of Wein2k on distributed systems. Currently, I am running Wien2k on my laptop. My goal is to find the time taken at various stages (lapw0, lapw1, lapw2,sumpara) in the workflow of wien2k. The steps that I followed are: cp atype/*.* . head -2 atype.in1 | split -1 cat xab | sed s/.\../5.5/g xaa tail -24 atype.in1 xaa cat xaa atype.in1 rm xa* time -p x -d lapw0 time -p lapw0 lapw0.def time -p x -d lapw0 generates lapw0.def. But, time -p lapw0 lapw0.def produces a single line of error namely LAPW0 - Error. The content of lapw0.error is as follows 'LAPW0' - can't open unit: 5 'LAPW0' -filename: wien2k.32bits.in0 'LAPW0' - status: old form: formatted What is the reason for this error? Could somebody please guide me through this. Thanks for any guidance/help Hope everybody is having a good day!! Regards, *Thaha Muhammed* ___ 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] error on SCF calculation
As Pavel mentioned, open the SRC_lapw1/compile.msg file in a text editor and check for error messages (e.g., enter in a terminal: gedit $WIENROOT/SRC_lapw1/compile.msg). On 5/20/2015 9:52 AM, rachida lamouri wrote: Dear all, I'm sorry, i made a careless mistake; lapw1c doesn't exist. what should I do??? Best regards, Rachida Date: Wed, 20 May 2015 17:21:47 +0200 From: pie...@ifp.tuwien.ac.at To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error on SCF calculation Dear Rachida, Pavel asked you to check if lapw1c exists - the c at the end is important! Does ZnS need the complex version? Did you have any error messages during initialization? Are you able to do SCF's on example structures (the TiC example)? Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 20.05.2015 15:54, schrieb rachida lamouri: Dear Pavel, thank you for your contribution. I checked if lapw1 exists and there is, and for version 14.2 I have tried and I had the same problem. I thought it may be due to an error in the installation, if there is a trick or something to change during installation. Best regards. Rachida. From: pavel.ondra...@email.cz To: wien@zeus.theochem.tuwien.ac.at Date: Wed, 20 May 2015 14:58:52 +0200 Subject: Re: [Wien] error on SCF calculation Dear Rachida, the hup: Command not found. line is harmless, however the lapw1c: Command not found is not. It looks like the lapw1c doesn't exist. It is possible it wasn't compiled properly (especially since there are multiple known problems when compiling Wien2k 13 with gfortran). Check if the lapw1c binary exists and if not then check your compile log for errors (file compile.msg in SRC_lapw1 subfolder). Also Wien2k 14.2 is the recommended version with many compilation fixes, so please upgrade to the latest version. Best regards Pavel On Wed, 2015-05-20 at 13:18 +0100, rachida lamouri wrote: hello, I am running wien2k_13 with gfortran compiler. when i try to run SCF calculation for ZnS, i get this error msg : hup: Command not found. STOP LAPW0 END /home/rachida/wien2k/lapw1c: Command not found. stop error If you could help me I would be very honorable. Pending a favorable response, please accept my respectful greetings. best regards. ___ 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 recognize that which peak of EELS comes from which adsobant ?
For experimental EELS data, I think there are software programs out there for that: EELSTools [ http://www.dmscripting.com/eelstools.html ] EELSModel [ http://www.eelsmodel.ua.ac.be/ ] However, I don't know if you can import WIEN2k EELS data into them, and I'm not aware of any software for theoretical EELS data. So you might have to do the edge identification by hand. There is a book titled Analytical Electron Microscopy for Materials Science by Daisuke Shindo and Tetsuo Oikawa, which you should be able to find on the Springer website at http://link.springer.com/book/10.1007/978-4-431-66988-3 In the Front Matter pdf, there is a Table of Electron Binding Energies (eV) for Electron Energy-Loss Spectra (EELS), and it says, This table can be used to identify edges in energy-loss spectra. On 5/20/2015 2:06 AM, Naseem Hassan wrote: Dear all. I have obtained electron energy loss spectrum for different adsobants on the surface for varying concentration. How to recognize that which peak of EELS comes from which adsobant ? How can one determine the types of atoms, and the numbers of atoms of each type, being struck by the beam ? Many Thanks Naseem Hassan ___ 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] The correct choice of mkl libraries to compile wien2k
Sorry, there is a mistake in my previous post. The -Wl,--end-group should go after libmkl_core.a. The corrected settings are given below: current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -openmp -lpthread -lm ___ 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] Compilation error
It looks like you have two problems. 1) make[1]: ifort: Command not found It looks like cannot find your installed ifort. Did you source compilervars.sh in .bashrc? 2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3 -I/home/temuujin/local/include -DParallel -c module.F gfortran: buffered_io: No such file or directory gfortran: unrecognized option '-prec_div' It looks like your mpif90 is probably compiled with gfortran. Did you compile mpif90 with ifort? On Thu, May 21, 2015 at 12:27 AM, Temuujin Bayaraa foxtemuu...@gmail.com wrote: Thank you for the reply sir, My supervisor is away on business and i do not have username and passport to download latest version. I have attached my compile message of dstart. I have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc compilers but i ran into this problem when i wanted to do some calculations on Cluster (Rocks 6.1) with intel compilers. Can you please look into my compile message? On Mon, May 18, 2015 at 11:17 PM, Gavin Abo gs...@crimson.ua.edu wrote: First, install the latest WIEN2k version (14.2) unless you want to experience the frustration of the WIEN2k 13.1 bugs listed at http://www.wien2k.at/reg_user/updates/ Second, regarding the errors like f951: error: unrecognized command line option -ip, if you do a google search, it looks like f951 might be a gfortran error. So you might have specified a gfortran compiler instead of an ifort compiler for the fortran compiler during siteconfig. As it says, check the compile.msg file in SRC_dstart, because the information in the compile.msg file might make it more clear as to what exactly went wrong. On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote: Dear Wien2k users, I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer Xe 2013 SP1 installed. I chose following in the compilation: System : I ; linuxfc Compiler: ifort, icc Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io FFTW options:-DFFTW3 -I/home/temuujin/local/include 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 FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib And after compilation, i get following error: SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127 SRC_dstart/compile.msg:make: *** [seq] Error 2 SRC_dstart/compile.msg:f951: error: unrecognized command line option -ip SRC_dstart/compile.msg:f951: error: unrecognized command line option -mp1 SRC_dstart/compile.msg:f951: error: unrecognized command line option -assume SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1 SRC_dstart/compile.msg:make: *** [para] Error 2 SRC_hf/compile.msg:f951: error: unrecognized command line option -ip SRC_hf/compile.msg:f951: error: unrecognized command line option -mp1 SRC_hf/compile.msg:f951: error: unrecognized command line option -assume SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1 SRC_hf/compile.msg:make: *** [rp] Error 2 SRC_hf/compile.msg:f951: error: unrecognized command line option -ip SRC_hf/compile.msg:f951: error: unrecognized command line option -mp1 SRC_hf/compile.msg:f951: error: unrecognized command line option -assume SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1 SRC_hf/compile.msg:make: *** [cp] Error 2 SRC_lapw0/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw0/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw0/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw1/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw1/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw1/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw2/compile.msg:f951: error: unrecognized command line option -mp1 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -assume SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:f951: error: unrecognized command line option -ip SRC_lapw2/compile.msg:f951: error: unrecognized command line
