Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: ------------------------------------------------ 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 forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed ----------------------------------------------
This case I tried with pure sodium crystal and .inst file looks no problem: ---------------------------------------------- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N **** **** END of input (instgen_lapw) ---------------------------------------------- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: > Everything works fine by using gcc instead icc (12.0). > > Thanks. > C?sar > -----Mensaje original----- > De: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard > Fecher > Enviado el: s?bado, 19 de febrero de 2011 10:37 > Para: A Mailing list for WIEN2k users > Asunto: Re: [Wien] A problem with icc and wien2k > > As Info: > the overoptimization bug is removed since ifort 11.1.070 > > Ciao > Gerhard > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > ________________________________________ > Von: wien-bounces at zeus.theochem.tuwien.ac.at > [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von > "Laurence Marks [L-marks at northwestern.edu] > Gesendet: Freitag, 18. Februar 2011 14:54 > Bis: A Mailing list for WIEN2k users > Betreff: Re: [Wien] A problem with icc and wien2k > > I would check by hand your files (not using w2web). With some versions > of ifort/icc there are compiler bugs with overoptimization in sgroup > and/or symmetry. I would recommend using gcc rather than icc (the > difference in execution speed is neglegable, as the important code is > all fortran) then check the mailing list archive for the > overoptimization bug, I don't remember where it is. > > > 2011/2/18 C?sar de la Fuente<cesar at unizar.es>: >> That is quite strange because I use to follow the instructions of the > novel >> wien2k version for TiC example, just to see the difference with other >> versions (and to check the new installed software). I never had this bug > in >> previous versions but I do not find any differences between the StructGen >> soft in wien2k_10 with respect to older versions. However, lstart starts > to >> show me this error, as least respect to TiC example. I guess, it should be >> something related with the way ?StructGen? and w2web handle the initial >> configuration files during initialization process. >> >> >> >> Anyway thanks for your comments. >> >> C?sar de la Fuente. >> >> De: wien-bounces at zeus.theochem.tuwien.ac.at >> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence > Marks >> Enviado el: viernes, 18 de febrero de 2011 13:19 >> Para: A Mailing list for WIEN2k users >> Asunto: Re: [Wien] A problem with icc and wien2k >> >> >> >> There is no connection between the compilation warning and your lstart >> error. Almost certainly you have an error in your struct file although it >> could be in the inst file. >> >> On Feb 18, 2011 5:30 AM, "C?sar de la Fuente"<cesar at unizar.es> wrote: >>> To whom may concern, >>> >>> After a successful installation of wien2k v.10 by using ifort and icc >>> v.12.0 >>> and mkl 10.3 time ago, I have had re-installing again wien2k soft and >>> intel >>> compilers. But now I cannot avoid the next problem never seen before in >>> the >>> SRC_vectpratt programs (please see the " compile_SRC_vecpratt.txt" >>> attached). >>> >>> It only seems a warning not a real error!. However, when I execute the >>> TiC-example of the Wien2k-guide (just to calibrate the software >>> installation) I cannot pass-through the initialization process, as > usually >>> done. >>> >>> As expected, it stops at x lstart program showing me up the next warning: >>> >>> > -------------------------------------------------------------------------- >>> Invalid null command. >>> 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: R0 for atom 1 Z= 22.00 too big >>> >>> forrtl: severe (71): integer divide by zero >>> Image PC Routine Line Source >>> >>> lstart 080C20C9 Unknown Unknown Unknown >>> >>> lstart 080561BC MAIN__ 136 lstart.f >>> lstart 08049FA4 Unknown Unknown Unknown >>> libc.so.6 4008BBD6 Unknown Unknown Unknown >>> lstart 08049EB1 Unknown Unknown Unknown >>> >>> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w >>> error: command /usr/local/wien2k/lstart lstart.def failed >>> > -------------------------------------------------------------------------- >>> So, the previous compiling warning must be a real error and apparently it >>> affects to icc configuration and specifically to W2kutils.c program. >>> >>> Any idea about how fix the problem by using the icc compiler? >>> I ve sourced all variables compilers. >>> I do not know if it works with other c-compiler but first I would like to >>> use icc. >>> >>> Thanks for any comments. >>> Sincerely, >>> C?sar de la Fuente. >>> >>> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- ------------------------------------------------------------------------ Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ------------------------------------------------------------------------