[Wien] Fwd: Regarding L2main - QTL-B Error
-- Forwarded message -- From: vishal jain <vjain...@gmail.com> Date: Mon, Mar 21, 2016 at 11:32 AM Subject: Regarding L2main - QTL-B Error To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Dear All During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached . Thanks and Regards' Vishal Jain Research Scholar MLSU University Udaipur(Raj.) tetra.in2 Description: Binary data tetra.scf Description: Binary data tetra.in1 Description: Binary data ___ 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] Fwd: Regarding L2main - QTL-B Error
-- Forwarded message -- From: vishal jain <vjain...@gmail.com> Date: Mon, Mar 21, 2016 at 11:32 AM Subject: Regarding L2main - QTL-B Error To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Dear All During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached . Thanks and Regards' Vishal Jain Research Scholar MLSU University Udaipur(Raj.) tetra.in2 Description: Binary data tetra.scf Description: Binary data tetra.in1 Description: Binary data ___ 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] Regarding L2main - QTL-B Error
Dear All During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached . Thanks and Regards' Vishal Jain Research Scholar MLSU University Udaipur(Raj.) tetra.in2 Description: Binary data tetra.scf Description: Binary data tetra.in1 Description: Binary data ___ 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 GGA+U calculation for 2D structure
After adding natorb=6 in orb file still shows same error. 1 6 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 7 1 2 iatom nlorb, lorb 8 1 2 iatom nlorb, lorb 9 1 2 iatom nlorb, lorb 10 1 2 iatom nlorb, lorb 10 nsic 0..AMF, 1..SIC, 2..HFM 0.257 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.257 0.00U J 0.257 0.00U J 0.257 0.00U J 0.132 0.00U J 0.132 0.00U J stop error lapw1c 00403F79 Unknown Unknown Unknown libc.so.6 2B0D2A9CEEC5 Unknown Unknown Unknown lapw1c 0040406E Unknown Unknown Unknown lapw1c 004421C0 MAIN__ 42 lapw1_tmp_.F lapw1c 004418B1 inilpw_ 280 inilpw.f lapw1c 004B1194 Unknown Unknown Unknown lapw1c 004B2F91 Unknown Unknown Unknown lapw1c 00484A73 Unknown Unknown Unknown Image PCRoutineLine Source forrtl: severe (59): list-directed I/O syntax error, unit 7, file /home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup ORB END ORB END LAPW0 END hup: Command not found. in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE END CORE END LAPWDM END LAPWDM END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END hup: Command not found. On Wed, Jun 17, 2015 at 10:08 AM, Gavin Abo gs...@crimson.ua.edu wrote: It looks like natorb in the inorb file should be 6, but it is 2. On 6/16/2015 10:24 PM, vishal jain wrote: Dear All, i found error during GGA+U Calculation for 2D structure of Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed procedure for GGA +U calculation for 2D structure? is same as bulk. stop error lapw1c 00403F79 Unknown Unknown Unknown libc.so.6 2B1CF5544EC5 Unknown Unknown Unknown lapw1c 0040406E Unknown Unknown Unknown lapw1c 004421C0 MAIN__ 42 lapw1_tmp_.F lapw1c 004418B1 inilpw_ 280 inilpw.f lapw1c 004B1194 Unknown Unknown Unknown lapw1c 004B2F91 Unknown Unknown Unknown lapw1c 00484A73 Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (59): list-directed I/O syntax error, unit 7, file /home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup ORB END ORB END LAPW0 END hup: Command not found. in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE END CORE END LAPWDM END LAPWDM END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END hup: Command not found. ___ 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 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] error in GGA+U calculation for 2D structure
Dear All, i found error during GGA+U Calculation for 2D structure of Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed procedure for GGA +U calculation for 2D structure? is same as bulk. stop error lapw1c 00403F79 Unknown Unknown Unknown libc.so.6 2B1CF5544EC5 Unknown Unknown Unknown lapw1c 0040406E Unknown Unknown Unknown lapw1c 004421C0 MAIN__ 42 lapw1_tmp_.F lapw1c 004418B1 inilpw_ 280 inilpw.f lapw1c 004B1194 Unknown Unknown Unknown lapw1c 004B2F91 Unknown Unknown Unknown lapw1c 00484A73 Unknown Unknown Unknown Image PCRoutineLine Source forrtl: severe (59): list-directed I/O syntax error, unit 7, file /home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup ORB END ORB END LAPW0 END hup: Command not found. in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE END CORE END LAPWDM END LAPWDM END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END hup: Command not found. Co2CrAlGaAs111GGAU.indmc Description: Binary data Co2CrAlGaAs111GGAU.inorb Description: Binary data Co2CrAlGaAs111GGAU.struct Description: Binary data ___ 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
Thanks you sir, The value of RMT automatically determined by SET RMT programs. We attached here input file. if we not SET the RMT values its shows following error ATOM 1 Fe1ATOM 4 Fe4 RMT( 1)=2.2 AND RMT( 4)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ATOM 2 Fe2ATOM 4 Fe4 RMT( 2)=2.2 AND RMT( 4)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ERROR !!! RMT( 3)=2.2 AND RMT( 6)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.41330 ATOM 4 Fe4ATOM 2 Fe2 RMT( 4)=2.2 AND RMT( 2)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ATOM 5 Fe5ATOM 3 Fe3 RMT( 5)=2.2 AND RMT( 3)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ERROR !!! RMT( 6)=2.2 AND RMT( 3)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.41330 ERROR !!! RMT( 6)=2.2 AND RMT( 7)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.59716 ERROR !!! RMT( 6)=2.2 AND RMT( 11)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.70860 ERROR !!! RMT( 7)=2.2 AND RMT( 11)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.25345 On Mon, Jan 27, 2014 at 7:17 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Are you sure that your struct file is correct ?? You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular for Al only 1.35 ??? Did you, by chance, mix bohr and ang units for the lattice parameters ?? On 01/27/2014 02:13 PM, Luis Ogando wrote: Dear Vishal Jain, I believe that this link may be useful : http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html All the best, Luis 2014-01-26 vishal jain vjain...@gmail.com mailto:vjain...@gmail.com Dear All We are getting following error after 15 scf cycle. 'LAPW2' semicore band ranges too large, ghostband? Structure file attached with mail and initialization done with these parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100) Thanks and Regards Vishal Jain Research Scholar Department of Physics MLSU, Udaipur ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/ theochem/ -- ___ 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 FeCoAl31.17.struct Description: Binary data ___ 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
I'm not understand this is problem with structure or not? actually there was a vacuum of 30 Ang and Thickness of Fe, Co, Al layers was ~31 Angstrom fixed, thickness according to unit cell of Fe, Co and Al. and Fe, Co and Al structure was prepared by w2web The thin film structure was prepared by STRUCTEDITOR Fe Thickness 11.46 Co Thickness 12.21 ang Al Thickness 8.099 ang On Tue, Jan 28, 2014 at 4:13 PM, Martin Kroeker mar...@ruby.chemie.uni-freiburg.de wrote: Try viewing that struct file in XCrysDen, Venus or whatever... What you have here is one long thin pillar with alternating thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85 If this is what you want, it does not surprise me that Wien is having some trouble with it. -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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 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] Error in LAPW2
Dear All We are getting following error after 15 scf cycle. 'LAPW2' semicore band ranges too large, ghostband? Structure file attached with mail and initialization done with these parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100) Thanks and Regards Vishal Jain Research Scholar Department of Physics MLSU, Udaipur FeCoAl31.17.struct Description: Binary data ___ 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] Fwd: Regarding Magnetocrystalline Anisotropy Energy
Dear All, I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I want to know how calculate magnetocrystalline anisotropy energy(MCA) using WIEN2k. Thanks and Regards Vishal Jain Research Scholar Department of Physics MLSU, Udaipur ___ 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] Regarding Magnetocrystalline Anisotropy Energy
Dear All, I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I want to know how calculate magnetocrystalline anisotropy energy(MCA) using WIEN2k. Thanks and Regards Vishal Jain Research Scholar Department of Physics MLSU, Udaipur ___ 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] dstart error
Dear all, I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w I also attached here structure file Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0]; s2=makesurface (s1,n,0,30,26); savestruct (s2, Fe1.struct) Thanks Regards Vishal Jain dstart.error Description: Binary data Fe1.struct Description: Binary data ___ 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
Dear Sir, As per your suggestion i use make conventional(s) but showing same error I attached here both error file and structure file Thanks Regards Vishal Jain On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Instead of makeprimitive, use makeconventional(s) And please: view the resulting structure On 06/04/2013 08:25 AM, vishal jain wrote: I make a surface Fe(100) using Structgen, Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0]; s2=makesurface (s1,n,0,30,26); savestruct (s2, Fe1.struct) -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html dstart.error Description: Binary data Fe1.struct Description: Binary data attachment: Fe1.png___ 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
Thank you Sir, On Tue, Jun 4, 2013 at 2:40 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: 04.06.2013 10:25, vishal jain wrote: I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 'DSTART' - can't open unit: 15 'DSTART' -filename: Fe1.in2c Dear Vishal Jain, I see that both struct files attached have inversion symmetry but the error is about in2c file. Maybe there occasionally appeared the complex-calculation mark in w2web? So, make the calculation with inversion: remove this mark if it exists in w2web, and change session information Best regards Lyudmila Dobysheva --**--**-- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA --**--**-- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.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
[Wien] RELATED TO STRUCTEDITOR
Dear all, I successfully made desire surface using STRUCTEDITOR. It is possible to add different slabs one by one using matrix command?. I want to make multilayer structure Fe/Co/Al on Si(100) by using STRUCTEDITOR. Thanks regards Vishal Jain ___ 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] Regarding STRUCTGEN
Dear all, I want to make a multilayer structure [Fe/Co/Al] trilayers on Si substrate using STRUCTGEN. I make Si(100), Fe,Co and Al surface with desire thickness using STRUCTGEN octave program after i want to add Fe, Co and Al layers on Si one by one with repeated structure. I try to use merge command in Octave but its all structure merge with Si(100) surface. It is possible to add layers one by one with desire thickness? and How i can? Thanks and regards Vishal Jain ___ 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] How to prepare a thin-film-on-a-substrate structure?
Dear all, I want to prepare a structure Co2FeAl thin film using structeditor program i also install octave for structeditor but I cant run using w2web commandline Is it possible to do so. If yes, how? During the siteconfigration it shows leaving directory No Makefile.orig in SRC_lib, leaving directory. changing Makefile in SRC_lorentz . . . No Makefile.orig in SRC_structeditor, leaving directory. changing Makefile in SRC_sumhfpara changing Makefile in SRC_sumpara changing Makefile in SRC_supercell changing Makefile in SRC_symmetry changing Makefile in SRC_symmetso changing Makefile in SRC_telnes3 No Makefile.orig in SRC_templates, leaving directory. changing Makefile in SRC_tetra changing Makefile in SRC_trig changing Makefile in SRC_txspec No Makefile.orig in SRC_usersguide_html, leaving directory. changing Makefile in SRC_vecpratt No Makefile.orig in SRC_w2web, leaving directory. Press RETURN to continue ___ 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] Error in TiC suercell nn calculation
Dear All I start with TiC structure file and generate TiC super structure using STRUCGEN. After removing one atom is shows following error in nn calculation WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.0 iix,iiy,iiz 3 3 4 49.072428000 49.07242800065.429904000 ATOM 1 Ti ATOM 10 C RMT( 1)=2.17000 AND RMT( 10)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 2 Ti ATOM 9 C RMT( 2)=2.17000 AND RMT( 9)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 3 Ti ATOM 8 C RMT( 3)=2.17000 AND RMT( 8)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 4 Ti ATOM 9 C RMT( 4)=2.17000 AND RMT( 9)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 5 Ti ATOM 8 C RMT( 5)=2.17000 AND RMT( 8)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 6 Ti ATOM 8 C RMT( 6)=2.17000 AND RMT( 8)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 7 Ti ATOM 8 C RMT( 7)=2.17000 AND RMT( 8)=1.77000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 8 C ATOM 2 Ti RMT( 8)=1.77000 AND RMT( 2)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 9 C ATOM 6 Ti RMT( 9)=1.77000 AND RMT( 6)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 10 C ATOM 7 Ti RMT( 10)=1.77000 AND RMT( 7)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 11 C ATOM 6 Ti RMT( 11)=1.77000 AND RMT( 6)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 12 C ATOM 7 Ti RMT( 12)=1.77000 AND RMT( 7)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 13 C ATOM 6 Ti RMT( 13)=1.77000 AND RMT( 6)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 14 C ATOM 5 Ti RMT( 14)=1.77000 AND RMT( 5)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 ATOM 15 C ATOM 4 Ti RMT( 15)=1.77000 AND RMT( 4)=2.17000 SUMS TO 3.94000 LT. NN-DIST= 4.08937 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new super.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.0u 0.0s 0:00.01 100.0% 0+0k 0+120io 0pf+0w Vishal Jain MLSU Udaipur ___ 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] Compile time errors in WIEN2k 11.1
Dear Sir I founded these error after Compiling All My system ubuntu 10.04 Lib =GotoBLAS2 Compiler gfortran Directory where i install nrl/home/GotoBLAS2 Following errors Compile time errors (if any) were: SRC_lapw0/compile.msg:modules.F:19: Error: Can't open included file 'mpif.h' SRC_lapw0/compile.msg:modules.F:46: Error: Can't open included file 'mpif.h' SRC_lapw0/compile.msg:modules.F:62: Error: Can't open included file 'mpif.h' SRC_lapw0/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw0/compile.msg:Error: Symbol 'mpi_undefined' at (1) has no IMPLICIT type SRC_lapw0/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw0/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw0/compile.msg:Error: Symbol 'mpi_status_size' at (1) has no IMPLICIT type SRC_lapw0/compile.msg:Error: Symbol 'mpi_success' at (1) has no IMPLICIT type SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:modules_tmp_.F:33: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:67: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:172: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:182: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:191: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw1/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw1/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw1/compile.msg:Fatal Error: Can't open module file 'parallel.mod' for reading at (1): No such file or directory SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:modules_tmp_.F:33: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:67: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:172: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:182: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:modules_tmp_.F:191: Error: Can't open included file 'mpif.h' SRC_lapw1/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw1/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw1/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw1/compile.msg:Fatal Error: Can't open module file 'parallel.mod' for reading at (1): No such file or directory SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:modules_tmp_.F:47: Error: Can't open included file 'mpif.h' SRC_lapw2/compile.msg:modules_tmp_.F:75: Error: Can't open included file 'mpif.h' SRC_lapw2/compile.msg:modules_tmp_.F:91: Error: Can't open included file 'mpif.h' SRC_lapw2/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_status_size' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_success' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:modules_tmp_.F:47: Error: Can't open included file 'mpif.h' SRC_lapw2/compile.msg:modules_tmp_.F:75: Error: Can't open included file 'mpif.h' SRC_lapw2/compile.msg:modules_tmp_.F:91: Error: Can't open included file 'mpif.h' SRC_lapw2/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_comm_world' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_status_size' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:Error: Symbol 'mpi_success' at (1) has no IMPLICIT type SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [cp] Error 2 SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:Error: Unclassifiable statement at (1) SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1 Check file compile.msg in the corresponding SRC_* d ___ 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] error while loading shared libraries: libmkl_intel.so: ca
*Dear Sir* *I founded error during SCF run * *Commandline: runsp_lapw -i 40 -NI* has been sent to system for execution -- cd /home/nrl/lapw/TiC;runsp_lapw -i 40 -NI hup: Command not found. /home/nrl/WIEN2k/lapw0: error while loading shared libraries: libmkl_intel.so: cannot open shared object file: No such file or directory stop error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] How to do Site Configuration In Ubuntu 12.04
Dear Sir Thank you sir as you suggest i have done now i'm getting nrl@nrl-Vostro-220s-Series:~$ cd WIEN2k nrl@nrl-Vostro-220s-Series:~/WIEN2k$ ./siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Fri Apr 5 13:09:11 IST 2013 Wien Version: WIEN2k_12.1 (Release 22/7/2012) System: linuxifc S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching You have the following mkl libraries in /home/nrl/intel/composer_xe_2013.3.163/mkl : /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_gf.so /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_blas95.a /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_vml_p4p.so . . . http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32 -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread S Save and Quit Q Quit abandon changes To change an item select option. Selection: After i select R (compile all) than getting these errors /lib/ia32 -pthread lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread ifort: error #10236: File not found: 'lmkl_lapack95' make[1]: *** [filtvec] Error 1 make[1]: Leaving directory `/home/nrl/WIEN2k/SRC_filtvec' make: *** [real] Error 2 On Fri, Apr 5, 2013 at 11:15 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You say: I have installed ifort + mkl Where did you install it ??? (in which directory) ??? It seems, siteconfig cannot find it in the default /opt/intel/ path Once you know, where it is, change into the installation directory and look for the configuration script compilervars.sh. Find out the complete pathname and put a line as suggested previously into ~/.bashrc source your-path/compilervars.sh intel64 then logout/login again and check: which ifort echo $MKLROOT Am 05.04.2013 06:47, schrieb vishal jain: I do as you mention but observed same error SRC_sumhfpara/compile.msg:**make: *** [complex] Error 2 SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127 SRC_supercell/compile.msg:**make: *** [supercell.o] Error 127 SRC_symmetry/compile.msg:make: *** [symmetry.o] Error 127 SRC_symmetso/compile.msg:make: *** [symmetso.o] Error 127 SRC_telnes3/compile.msg:make: *** [modules.o] Error 127 SRC_tetra/compile.msg:make: *** [reallocate.o] Error 127 SRC_trig/compile.msg:make: *** [rhomb_in5.o] Error 127 SRC_txspec/compile.msg:make: *** [reallocate.o] Error 127 SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127 SRC_vecpratt/compile.msg:make: *** [real] Error 2 SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127 SRC_vecpratt/compile.msg:make: *** [complex] Error 2 SRC_structeditor/SRC_**ncmsymmetry/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_**readwrite/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_**struct2mol/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/SRC_**structgen/compile.msg:make: *** [module.o] Error 127 in P configure Parallel execution i choose * Configure parallel execution * These options are stored in parallel_options of WIENROOT You can change them later also manually. Do you use ONLY a shared memory parallel architecture (ONE single multi-core node) ? On shared memory system it is normally better to start jobs
[Wien] Error in WIEN2k_12.1 Installation
Dear Sir I want to know how can define MKLROOT and Which one system i have to choose (i choose ILinux (Intel ifort 12.0 compiler + mkl ) ) I install MKL Librery anf ifort compiler (l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) Getting the following error ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the mkl-library because MKLROOT is not defined. Please check whether mkl is installed at all and where (mkl is included in new ifort versions, see www.intel.com ) Without mkl you should install the GOTO-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] How to do Site Configuration In Ubuntu 12.04
Dear Sir I found error on compiling (R=Compile and Recompile) . . . . . SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_readwrite/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_struct2mol/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/SRC_structgen/compile.msg:make: *** [module.o] Error 127 In site configration i choose following comands S specify a system I choose I(ifort + MKL because i have installed l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) ) C i choose ifort + cc O shown below how to define path * *W I E N* * site configuration * * Last configuration: Fri Apr 5 09:14:26 IST 2013 Wien Version: WIEN2k_12.1 (Release 22/7/2012) System: linuxifc S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the mkl-library because MKLROOT is not defined. Please check whether mkl is installed at all and where (mkl is included in new ifort versions, see www.intel.com ) Without mkl you should install the GOTO-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue Since intel changes the name of the mkl-libraries from version to version, you may find the linking options for the most recent ifort version at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -pthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_ia32 -lmkl_intel_ia32 -lmkl_intel_thread -lmkl_core -openmp -lpthread S Save and Quit Q Quit abandon changes To change an item select option. Selection: ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] How to do Site Configuration In Ubuntu 12.04
I do as you mention but observed same error SRC_sumhfpara/compile.msg:make: *** [complex] Error 2 SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127 SRC_supercell/compile.msg:make: *** [supercell.o] Error 127 SRC_symmetry/compile.msg:make: *** [symmetry.o] Error 127 SRC_symmetso/compile.msg:make: *** [symmetso.o] Error 127 SRC_telnes3/compile.msg:make: *** [modules.o] Error 127 SRC_tetra/compile.msg:make: *** [reallocate.o] Error 127 SRC_trig/compile.msg:make: *** [rhomb_in5.o] Error 127 SRC_txspec/compile.msg:make: *** [reallocate.o] Error 127 SRC_vecpratt/compile.msg:make[1]: *** [vecpratt.o] Error 127 SRC_vecpratt/compile.msg:make: *** [real] Error 2 SRC_vecpratt/compile.msg:make[1]: *** [vecpratt.o] Error 127 SRC_vecpratt/compile.msg:make: *** [complex] Error 2 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_readwrite/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_struct2mol/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/SRC_structgen/compile.msg:make: *** [module.o] Error 127 in P configure Parallel execution i choose ** * Configure parallel execution * ** These options are stored in parallel_options of WIENROOT You can change them later also manually. Do you use ONLY a shared memory parallel architecture (ONE single multi-core node) ? On shared memory system it is normally better to start jobs in the background rather than using remote commands. If you select a shared memory system WIEN will by default not use remote shell commands (USE_REMOTE and MPI_REMOTE = 0 in parallel_options) and set the default granularity to 1. You still can override this default granularity in your .machines file. You may also set a specific TASKSET command to bind your executables to a specific core on multicore machines. Shared Memory Architecture? (y/n):y Do you know/need a command to bind your jobs to specific nodes ? (like taskset -c). Enter N / your_specific_command: n On most mpi-2 versions, it is better to start an mpijob on the original machine and not via ssh on a remote system. If you are using mpi2 set MPI_REMOTE to 0 Set MPI_REMOTE to 0 / 1: 0 Do you have MPI and Scalapack installed and intend to run finegrained parallel? (This is usefull only for BIG cases (50 atoms and more / unit cell) and you need to know details about your installed mpi and fftw ) (y/n) n On Fri, Apr 5, 2013 at 9:42 AM, Gavin Abo gs...@crimson.ua.edu wrote: Try changing the Linker and R_LIB lines to: Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32 -pthread R_LIB (LAPACK+BLAS):-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread On 4/4/2013 9:52 PM, vishal jain wrote: Dear Sir I found error on compiling (R=Compile and Recompile) . SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_readwrite/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_struct2mol/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/SRC_structgen/compile.msg:make: *** [module.o] Error 127 In site configration i choose following comands S specify a system I choose I(ifort + MKL because i have installed l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) ) C i choose ifort + cc O shown below how to define path * *W I E N* * site configuration * * Last configuration: Fri Apr 5 09:14:26 IST 2013 Wien Version: WIEN2k_12.1 (Release 22/7/2012) System: linuxifc S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the mkl-library because MKLROOT is not defined. Please check whether mkl is installed at all and where (mkl is included in new ifort versions, see www.intel.com ) Without mkl you should install the GOTO-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue Since
[Wien] Related to Installtion
Dear Sir I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile time errors Compile time errors (if any) were: SRC_aim/compile.msg:make[1]: *** [aim] Error 1 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_dipan/compile.msg:make: *** [dipan] Error 1 SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1 SRC_filtvec/compile.msg:make: *** [real] Error 2 SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1 SRC_filtvec/compile.msg:make: *** [complex] Error 2 SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1 SRC_lapw7/compile.msg:make: *** [real] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1 SRC_lapw7/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 SRC_mini/compile.msg:make: *** [mini] Error 1 SRC_mixer/compile.msg:make: *** [mixer] Error 1 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1 SRC_structeditor/compile.msg:make: *** [all] Error 2 SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:Error: Unclassifiable statement at (1) SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1 SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1 SRC_vecpratt/compile.msg:make: *** [real] Error 2 SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1 SRC_vecpratt/compile.msg:make: *** [complex] Error 2 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1 Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Related to WIEN Installation
Dear Sir - I am running wien version WIEN2k_11 on a machine of type INTEL Dual Core with operating system Ubuntu, fortran compiler gfortran and math libraries GotoBLAS2. - The purpose of my calculations is to get quantity band structure, - I am running TiC example after init_lapw calculation i am getting problem in run_lapw . -- cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI hup: Command not found. lapw0: Command not found. stop error so i see the installation again i found that errors in compaling lapw gfortran: llapack: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory make[1]: *** [vecprattc] Error 1 make[1]: Leaving directory `/home/nrl/WIEN/SRC_vecpratt' make: *** [complex] Error 2 SRC_w2web ... make: *** No rule to make target `clean'. Stop. make: *** No targets. Stop. SRC_structeditor/SRC_lib ... make: *** No rule to make target `clean'. Stop. make: *** No targets specified and no makefile found. Stop. SRC_structeditor/SRC_ncmsymmetry ... rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry make: Circular module.o - module.o dependency dropped. gfortran -ffree-form -O2 -c module.f gfortran -ffree-form -O2 -c gtfnam.f gfortran -ffree-form -O2 -c errflg.f gfortran -ffree-form -O2 -c errclr.f gfortran -ffree-form -O2 -c outerr.f gfortran -ffree-form -O2 -c ncmsymmetry.f gfortran -ffree-form -O2 -c determinant.f gfortran -ffree-form -O2 -c euler.f gfortran -ffree-form -O2 -c inversa.f gfortran -ffree-form -O2 -c make_struct_klist.f gfortran -ffree-form -O2 -c test_symetry.f gfortran -ffree-form -O2 -c def_Ylm_rot_mat.f gfortran -ffree-form -O2 -c def_spin_rot_mat.f gfortran -ffree-form -O2 -c make_point_groups.f gfortran -ffree-form -O2 -c make_lm_list.f gfortran -ffree-form -O2 -c fix_nonmagatom.f gfortran -ffree-form -O2 -c lapack.f gfortran -ffree-form -O2 -c fix_rotloc.f gfortran -ffree-form -O2 -c fiteta.f gfortran -ffree-form -O2 -c symop.f gfortran -ffree-form -O2 -c class.f gfortran -ffree-form -O2 -c dirdeh.f gfortran -ffree-form -O2 -c kurki.f gfortran -ffree-form -O2 -c lmsort.f gfortran -ffree-form -O2 -c matrot.f gfortran -ffree-form -O2 -c dirdef.f gfortran -ffree-form -O2 -c lapack2.f gfortran -ffree-form -O2 -c symgen.f gfortran -ffree-form -O2 -c order_symoper.f gfortran -ffree-form -O2 -c pglsym.f gfortran -ffree-form -O2 -c put.f gfortran -ffree-form -O2 -c matinv.f gfortran -ffree-form -O2 -c ludcmp.f ludcmp.f:18.59: IF (AAMAX.EQ.ZERO) PAUSE 'LUDCMP: SINGULAR MATRIX' 1 Warning: Deleted feature: PAUSE statement at (1) gfortran -ffree-form -O2 -c lubksb.f gfortran -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o order_symoper.o pglsym.o put.o matinv.o ludcmp.o lubksb.o -ffree-form -O2 -L../SRC_lib -lpthread -static llapack lapw -lblas lapw -llapack lapw -lblas lapw gfortran: llapack: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory make: *** [ncmsymmetry] Error 1 SRC_structeditor/SRC_readwrite ... rm -f module.o readwrite.o convert.o rwoctave.o *.mod readwrite clean gfortran -c -ffree-form -O2 module.f gfortran -c -ffree-form -O2 readwrite.f gfortran -c -ffree-form -O2 convert.f gfortran -c -ffree-form -O2 rwoctave.f gfortran -o ./readwrite -ffree-form -O2 -L../SRC_lib -lpthread -static module.o readwrite.o convert.o rwoctave.o SRC_structeditor/SRC_struct2mol ... rm -f *.o _tmp_.* *.P .real .complex *.mod struct2mol gfortran -ffree-form -O2 -c reallocate.f gfortran -ffree-form -O2 -c module.f gfortran -ffree-form -O2 -c gtfnam.f gfortran -ffree-form -O2 -c errflg.f gfortran -ffree-form -O2 -c errclr.f gfortran -ffree-form -O2 -c outerr.f gfortran -ffree-form -O2 -c struct2mol.f gfortran -ffree-form -O2 -c pdb.f gfortran -ffree-form -O2 -c xtl.f gfortran -ffree-form -O2 -c xyz.f gfortran -ffree-form -O2 -c pov.f pov.f:326.21: assign 3 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:327.38: if (iatfin.eq.1) assign 1 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:328.38: if (iatfin.eq.2) assign 2 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:329.38: if (iatfin.eq.3) assign 3 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1)
Re: [Wien] Related to Installtion
In my compiler.msg file rm -f *.o clean gfortran -ffree-form -O2 -c fminenefitcoa.f gfortran -ffree-form -O2 -c minfitcoa.f gfortran -ffree-form -O2 -c setup2D.f gfortran -o ../fminenefitcoa fminenefitcoa.o -ffree-form -O2 -L../SRC_lib -lpthread -static gfortran -o ../minfitcoa minfitcoa.o -ffree-form -O2 -L../SRC_lib -lpthread -static gfortran -o ../setup2D setup2D.o -ffree-form -O2 -L../SRC_lib -lpthread -static On Wed, Apr 3, 2013 at 5:53 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile time errors Do first what is suggested at the bottom of your message : Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. That will give you information on what went wrong. Stefaan __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Related to WIEN Installation
nrl@nrl-desktop:~$ siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Wed Apr 3 17:42:52 IST 2013 Wien Version: WIEN2k_11.1 (Release 14/6/2011) System: linuxgfortran S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue this is the error sir how can i solve On Wed, Apr 3, 2013 at 6:10 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI lapw0: Command not found. (...) WARNING: no executable found in SRC_lapw0. Check compile.msg in this directory Look, for instance, in SRC_lapw0/compile.msg and inspect the error message. Very likely your linking to blas/lapack failed. Check the settings in siteconfig_lapw (O specify compiler options, BLAS and LAPACK). Stefaan __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] How to Specify Compiler
Dear Sir Please inform me how to specify the compiler i used like nrl@nrl-desktop:~$ siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Wed Apr 3 17:42:52 IST 2013 Wien Version: WIEN2k_11.1 (Release 14/6/2011) System: linuxgfortran S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue BLAS Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:-ffree-form -O2 L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: O Compiler options=BLAS and LAPACK Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:BLAS and LAPACK L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: S *** * Changing compiler options * *** changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. changing Makefile in SRC_structeditor/SRC_ncmsymmetry changing Makefile in SRC_structeditor/SRC_readwrite changing Makefile in SRC_structeditor/SRC_struct2mol changing Makefile in SRC_structeditor/SRC_structgen changing Makefile in SRC_2Doptimize changing Makefile in SRC_afminput changing Makefile in SRC_aim changing Makefile in SRC_arrows changing Makefile in SRC_balsac-utils changing Makefile in SRC_broadening changing Makefile in SRC_cif2struct changing Makefile in SRC_clmaddsub changing Makefile in SRC_clmcopy changing Makefile in SRC_dipan changing Makefile in SRC_dstart changing Makefile in SRC_elast changing Makefile in SRC_eosfit changing Makefile in SRC_eosfit6 changing Makefile in SRC_filtvec changing Makefile in SRC_fsgen changing Makefile in SRC_initxspec changing Makefile in SRC_irrep changing Makefile in SRC_joint changing Makefile in SRC_kgen changing Makefile in SRC_kram changing Makefile in SRC_lapw0 changing Makefile in SRC_lapw1 changing Makefile in SRC_lapw2 changing Makefile in SRC_lapw3 changing Makefile in SRC_lapw5 changing Makefile in SRC_lapw7 changing Makefile in SRC_lapwdm changing Makefile in SRC_lapwso changing Makefile in SRC_lcore No Makefile.orig in SRC_lib, leaving directory. changing Makefile in SRC_lorentz changing Makefile in SRC_lstart changing Makefile in SRC_mini changing Makefile in SRC_mixer changing Makefile in SRC_nn changing Makefile in SRC_optic changing Makefile in SRC_optimize changing Makefile in SRC_orb changing Makefile in SRC_pairhess changing Makefile in SRC_phonon changing Makefile in SRC_qtl changing Makefile in SRC_reformat changing Makefile in SRC_sgroup changing Makefile in SRC_spacegroup
[Wien] SRC_lapw0 Compiler MSG
Dear sir i'm faceing problem in run_lapw my SRC_lapw compiler.msg file is rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod if [ -f .parallel ]; then \ rm -f .parallel modules.o reallocate.o energy.o fftw_para.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o zfft3d.o W2kinit.o *.mod; \ fi touch .sequential make lapw0 FORT=gfortran FFLAGS=' BLAS and LAPACK' make[1]: Entering directory `/home/nrl/WIEN/SRC_lapw0' cc -c cputim.c gfortran BLAS and LAPACK -c modules.F gfortran: BLAS: No such file or directory gfortran: and: No such file or directory gfortran: LAPACK: No such file or directory modules.F:1.2: MODULE defs 1 Error: Non-numeric character in statement label at (1) modules.F:1.2: MODULE defs 1 Error: Unclassifiable statement at (1) modules.F:2.3: REAL*8,PARAMETER :: zero= 0.0d0 1 Error: Non-numeric character in statement label at (1) modules.F:2.3: REAL*8,PARAMETER :: zero= 0.0d0 1 Error: Unclassifiable statement at (1) modules.F:3.3: COMPLEX*16,PARAMETER :: zeroc= (0.0d0,0.0d0) 1 Error: Non-numeric character in statement label at (1) modules.F:3.3: COMPLEX*16,PARAMETER :: zeroc= (0.0d0,0.0d0) 1 Error: Unclassifiable statement at (1) modules.F:4.1: END MODULE defs 1 Error: Non-numeric character in statement label at (1) modules.F:4.1: END MODULE defs 1 Error: Unclassifiable statement at (1) modules.F:6.1: MODULE parallel 1 Error: Non-numeric character in statement label at (1) modules.F:6.1: MODULE parallel 1 Error: Unclassifiable statement at (1) modules.F:7.3: INTEGER :: ierr,npe,myid,npe_coul,myid_coul 1 Error: Non-numeric character in statement label at (1) modules.F:7.3: INTEGER :: ierr,npe,myid,npe_coul,myid_coul 1 Error: Unclassifiable statement at (1) modules.F:8.3: INTEGER,ALLOCATABLE :: nstart(:),nstop(:) 1 Error: Non-numeric character in statement label at (1) modules.F:8.3: INTEGER,ALLOCATABLE :: nstart(:),nstop(:) 1 Error: Unclassifiable statement at (1) modules.F:9.3: INTEGER :: comm_coul,comm_xc 1 Error: Non-numeric character in statement label at (1) modules.F:9.3: INTEGER :: comm_coul,comm_xc 1 Error: Unclassifiable statement at (1) modules.F:10.3: INTEGER :: icoul 1 Error: Non-numeric character in statement label at (1) modules.F:10.3: INTEGER :: icoul 1 Error: Unclassifiable statement at (1) modules.F:11.3: INTEGER,ALLOCATABLE :: statusmpi(:) 1 Error: Non-numeric character in statement label at (1) modules.F:11.3: INTEGER,ALLOCATABLE :: statusmpi(:) 1 Error: Unclassifiable statement at (1) modules.F:12.3: LOGICAL :: coul,xc 1 Error: Non-numeric character in statement label at (1) modules.F:12.3: LOGICAL :: coul,xc 1 Error: Unclassifiable statement at (1) modules.F:14.3: CONTAINS 1 Error: Non-numeric character in statement label at (1) modules.F:14.3: CONTAINS 1 Error: Unclassifiable statement at (1) modules.F:16.3: SUBROUTINE init_parallel 1 Error: Non-numeric character in statement label at (1) Fatal Error: Error count reached limit of 25. make[1]: *** [modules.o] Error 1 make[1]: Leaving directory `/home/nrl/WIEN/SRC_lapw0' make: *** [seq] Error 2 make: *** No rule to make target `complex'. Stop. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Error in Calculation
Dear Sir Error in run_lapw I shows how i am getting error nrl@nrl-desktop:~$ cd WIEN nrl@nrl-desktop:~/WIEN$ cd Vishal nrl@nrl-desktop:~/WIEN/Vishal$ init_lapw continue with lstart or restart with setrmt (c/r) r next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5; for volume effects you may need even larger reductions. Enter reduction in % 3 specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] DSTMAX: 20.000 ATOM 1 Ti ATOM 2 C RMT( 1)=2.12000 AND RMT( 2)=1.88000 SUMS TO 4.0 LT. NN-DIST= 4.15642 ATOM 2 C ATOM 1 Ti RMT( 2)=1.88000 AND RMT( 1)=2.12000 SUMS TO 4.0 LT. NN-DIST= 4.15642 STOP NN ENDS 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w atom Z RMT-max RMT 1 22.0 2.12 2.12 2 6.0 1.88 1.88 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): a nn(19:09:01) specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] 2 DSTMAX: 20.000 ATOM 1 Ti ATOM 2 C RMT( 1)=2.12000 AND RMT( 2)=1.88000 SUMS TO 4.0 LT. NN-DIST= 4.15642 ATOM 2 C ATOM 1 Ti RMT( 2)=1.88000 AND RMT( 1)=2.12000 SUMS TO 4.0 LT. NN-DIST= 4.15642 STOP NN ENDS 0.0u 0.0s 0:02.85 0.0% 0+0k 0+24io 0pf+0w - check in Vishal.outputnn for overlapping spheres, coordination and nearest neighbor distances emacs: Command not found. - continue with sgroup or edit the Vishal.struct file (c/e) x sgroup(19:09:16) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w Names of point group: m-3m 4/m -3 2/m Oh Names of point group: m-3m 4/m -3 2/m Oh Number and name of space group: 225 (F m -3 m) - check in Vishal.outputsgroup for proper symmetry, compare with your struct file and later with Vishal.outputs emacs: Command not found. sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit Vishal.struct_sgroup ? (c/e) c symmetry(19:09:17) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w - check in Vishal.outputs the symmetry operations, the point symmetries and compare with results from sgroup emacs: Command not found. - continue with lstart or edit the Vishal.struct_st file (c/e/x) c An old Vishal.inst file is present. Do you want to overwrite it (N/y) n lstart(19:09:25) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 13 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 -6.0 STOP LSTART ENDS 0.2u 0.0s 0:08.38 3.2% 0+0k 0+936io 0pf+0w emacs: Command not found. - continue with kgen or edit the Vishal.inst file and rerun lstart (c/e) c - in Vishal.in1_st select RKmax ( usually 5.0 - 9.0 ) emacs: Command not found. - in Vishal.in2_st select LM's, GMAX and Fermi-Energy method emacs: Command not found. inputfiles prepared(19:09:35) kgen(19:09:35) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 1000 length of reciprocal lattice vectors: 1.309 1.309 1.309 10.000 10.000 10.000 47 k-points generated, ndiv= 10 10 10 STOP KGEN ENDS 0.0u 0.0s 0:07.27 0.2% 0+0k 0+208io 0pf+0w - check in Vishal.klist number of generated K-points emacs: Command not found. - continue with dstart or execute kgen again or exit (c/e/x) c dstart (19:09:45) STOP DSTART ENDS 3.4u 0.0s 0:03.43 100.0% 0+0k 0+376io 0pf+0w - check in Vishal.outputd if gmax gmin, normalization emacs: Command not found. - new Vishal.in0 generated - do you want to perform a spinpolarized calculation ? (n/y) y dstart -up (19:09:57) STOP DSTART ENDS 3.2u 0.0s 0:03.29 99.6% 0+0k 0+368io 0pf+0w emacs: Command not found. dstart -dn (19:10:00) STOP DSTART ENDS 3.2u 0.0s 0:03.29 100.0% 0+0k 0+376io 0pf+0w emacs: Command not found. - do you want to perform an antiferromagnetic calculation ? (N/y) n init_lapw finished ok nrl@nrl-desktop:~/WIEN/Vishal$ instgen_lapw 2 Atoms found: Ti C An old Vishal.inst file has been found. Do you want to overwrite (y/n) y generate atomic configuration for atom 1 : Ti generate atomic configuration for atom 2 : C nrl@nrl-desktop:~/WIEN/Vishal$ run_lapw hup: Command not found. /home/nrl/WIEN/lapw0: Command not found. stop error nrl@nrl-desktop:~/WIEN/Vishal$ ___ Wien
Re: [Wien] How to Specify Compiler
how can i put gotoBlas in /opt On Wed, Apr 3, 2013 at 7:14 PM, pieper pie...@ifp.tuwien.ac.at wrote: Dear vjain, do what siteconfig tells you to do: searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) If you have a working BLAS lib, do something that the linker is able to find it (put in in /opt, place a link there, set linker options ...). If you dont have a BLAS lib, get one. On Wed, 3 Apr 2013 18:20:19 +0530, vishal jain vjain...@gmail.com wrote: Dear Sir Please inform me how to specify the compiler i used like nrl@nrl-desktop:~$ siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Wed Apr 3 17:42:52 IST 2013 Wien Version: WIEN2k_11.1 (Release 14/6/2011) System: linuxgfortran S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue BLAS Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:-ffree-form -O2 L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: O Compiler options=BLAS and LAPACK Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:BLAS and LAPACK L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: S *** * Changing compiler options * *** changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. changing Makefile in SRC_structeditor/SRC_ncmsymmetry changing Makefile in SRC_structeditor/SRC_readwrite changing Makefile in SRC_structeditor/SRC_struct2mol changing Makefile in SRC_structeditor/SRC_structgen changing Makefile in SRC_2Doptimize changing Makefile in SRC_afminput changing Makefile in SRC_aim changing Makefile in SRC_arrows changing Makefile in SRC_balsac-utils changing Makefile in SRC_broadening changing Makefile in SRC_cif2struct changing Makefile in SRC_clmaddsub changing Makefile in SRC_clmcopy changing Makefile in SRC_dipan changing Makefile in SRC_dstart changing Makefile in SRC_elast changing Makefile in SRC_eosfit changing Makefile in SRC_eosfit6 changing Makefile in SRC_filtvec changing Makefile in SRC_fsgen changing Makefile in SRC_initxspec changing Makefile in SRC_irrep changing
