[Wien] Fwd: Error in Nearest neighbor program when running TiC example
I could not get wien2k to run on Fedora 9 (I think the wien c-scrips are not compatible with csh in Fedora 9). I removed Fedora 9 and installed Fedora 8, ifort 10.1.015 and MKL 10.0.3.020. Everything seems to be working now. I hope this helps. - John Bevington > From: 27323u at ube-ind.co.jp > Date: Fri, 18 Jul 2008 10:46:47 +0900 > To: wien at zeus.theochem.tuwien.ac.at > Subject: [Wien] Fwd: Error in Nearest neighbor program when running TiC > example > > Dear all > > I was in the torouble that were written at the end of this mail. > I was running wien version 08_2 on a machine of DELL PRECISION T5400 with > operating system Fedora9, fortran compiler > Intel Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014. in trouble. > I followed the User's guide correctly, but couldn't escape from that. > Then I tried other Linux system of openSUSE, and succeeded the StructGen > working correctly, > but I don't make clear the couse of my trouble. > > "I am now also tryed to run TiC example, and got the same error. > Then I tryed putting only the TiC.struct file, added to WIEN2k program, in > the working directry, > and I run StructGen. > Then the TiC.struct file changed to strange form... > > TiC > F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m > MODE OF CALC=RELA unit=ang > 8.442749 8.442749 8.442749 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Ti1NPT= 781 R0=0.5000 RMT=2.1600 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= 1 ISPLIT= 2 > C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 48 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. > > > And I also get the TiC.inst file that differing to original one, > > Ti 1 > Ar 2 > 3, 2,2.0 N > 3, 2,0.0 N > 4,-1,1.0 N > 4,-1,1.0 N > C 1 > He 3 > 2,-1,1.0 N > 2,-1,1.0 N > 2, 1,1.0 N > 2, 1,0.0 N > 2,-2,1.0 N > 2,-2,0.0 N > End of Input > End of Input" > > > John Bevington : >> >>After compiling wien2k, I tired to run the TiC example as per the Quick Start >>instructions in the UG. I can generate a > structure file using StuctGen and view the TiC structure with XCRYSDEN. > However, when I try to run nn (nearest > neighbors) under initialize calc I get the following error: >> >>Commandline: x nn >>Program input is: "2 " >> >>argv1: Subscript out of range. >> >>I've searched the mailing list, checked and re-checked the users guide and >>found nothing. Am I missing something > simple? Please help... >> >>- Thanks >> >>P.S. My system info: >> >>Dell workstation T7400 (w/dual Xeon quad core processors) >>Fedora 9 >>Intel fortran compiler 10.1.015 >>Intel MKL 10.0.3.020 >>wien2k v8.2 >>_ >>Making the world a better place one message at a time. >>http://www.imtalkathon.com/?source=EML_WLH_Talkathon_BetterPlace >>___ >>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 _ Stay in touch when you're away with Windows Live Messenger. http://www.windowslive.com/messenger/overview.html?ocid=TXT_TAGLM_WL_messenger2_072008
[Wien] Fwd: Error in Nearest neighbor program when running TiC example
Dear all I was in the torouble that were written at the end of this mail. I was running wien version 08_2 on a machine of DELL PRECISION T5400 with operating system Fedora9, fortran compiler Intel Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014. in trouble. I followed the User's guide correctly, but couldn't escape from that. Then I tried other Linux system of openSUSE, and succeeded the StructGen working correctly, but I don't make clear the couse of my trouble. "I am now also tryed to run TiC example, and got the same error. Then I tryed putting only the TiC.struct file, added to WIEN2k program, in the working directry, and I run StructGen. Then the TiC.struct file changed to strange form... TiC F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.442749 8.442749 8.442749 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti1NPT= 781 R0=0.5000 RMT=2.1600 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= 1 ISPLIT= 2 C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 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. And I also get the TiC.inst file that differing to original one, Ti 1 Ar 2 3, 2,2.0 N 3, 2,0.0 N 4,-1,1.0 N 4,-1,1.0 N C 1 He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,0.0 N 2,-2,1.0 N 2,-2,0.0 N End of Input End of Input" John Bevington : > >After compiling wien2k, I tired to run the TiC example as per the Quick Start >instructions in the UG. I can generate a structure file using StuctGen and view the TiC structure with XCRYSDEN. However, when I try to run nn (nearest neighbors) under initialize calc I get the following error: > >Commandline: x nn >Program input is: "2 " > >argv1: Subscript out of range. > >I've searched the mailing list, checked and re-checked the users guide and >found nothing. Am I missing something simple? Please help... > >- Thanks > >P.S. My system info: > >Dell workstation T7400 (w/dual Xeon quad core processors) >Fedora 9 >Intel fortran compiler 10.1.015 >Intel MKL 10.0.3.020 >wien2k v8.2 >_ >Making the world a better place one message at a time. >http://www.imtalkathon.com/?source=EML_WLH_Talkathon_BetterPlace >___ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] lapw1 error
Dear Blaha, I tried with RKmax=8.5. In scf calcultion, after 17th iteration it stopped due to error. I copied the from 14 to 17th iteration. This time additionaly it shows that atest:subscription out of range form 15th iteration. in cycle 14ETEST: .4500 CTEST: .0008515 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 15ETEST: .2950 CTEST: -.0006866 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 16ETEST: .1900 CTEST: -.0007273 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 17ETEST: .0250 CTEST: -.0007588 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. > stop error In dayfile, the error is mentioned as " lapw1.def failed." To locate the error, if you want any other file, let me know, i will send in next mail. Thanks in advance. Regards, santhy jaiker Santhy Jaiker wrote: Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax EnergyEFG001EFG002EFG003FGL002FGL002 FGL003 7.0-27194.945453-2.38074-1.69842-0.229123.2486.496 4.363 7.5-27195.334269-2.27106-1.64080-0.224603.1116.223 3.118 8.0-27195.514622-2.21646-1.59369-0.203784.2928.584 1.721 8.5-27195.591384-2.24236 -1.62922-0.203315.12610.253 2.37 9.0-27195.62386 -2.26456 -1.63898-0.203965.52411.048 2.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.706 11.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker Peter Blaha wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run "x lapw1", without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 file in zip folder with this mail. I am not able to locate the error in case.output1 file. Any reply about this error will be helpful. Thanks in advance. Regards, santhy jaiker P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - Bring your gang together. Do your thing. Find your favourite Yahoo! Group.___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - Explore your hobbies and interests. Click here to begin. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080718/35266d9b/attachment.html
[Wien] about compile and the example of TiC
Dear Wien2k users, I just compile WIEN2K in a PC-cluster, which is made by "Intel(R) Pentium(R) D CPU 3.20GHz". The system I select is "Linux (Intel ifort 9 or 10 compiler + mkl 9.0 )" Unfortunately, the machine do not install mkl. So the compiler options I use is: O Compiler options:-FR -mp1 -w -prec_div -pad -ip L Linker Flags:$(FOPT) -L../SRC_lib -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -llapack_lapw -lblas Using these setting, I can compile WIEN2K. To check if everything is OK, I try to run TiC. TiC.inst: - Ti Ar 2 3, 2,2.0 N 3, 2,0.0 N 4,-1,1.0 N 4,-1,1.0 N C He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,0.0 N 2,-2,1.0 N 2,-2,0.0 N END of input (instgen_lapw) TiC.struct -- Title F LATTICE,NONEQUIV.ATOMS: 2 225 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 Ti1NPT= 781 R0=0.0001 RMT= 2.15 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= 1 ISPLIT= 2 C 1NPT= 781 R0=0.0001 RMT= 1.91 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 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. My calculation finish smoothly with the default setting. But when I look the total energy, I find a problem grep :ENE *.scf :ENE : ** TOTAL ENERGY IN Ry =-1784.121448 :ENE : ** TOTAL ENERGY IN Ry =-1784.088879 :ENE : *WARNING** TOTAL ENERGY IN Ry =-1783.961754 :ENE : *WARNING** TOTAL ENERGY IN Ry =-1783.958429 :ENE : *WARNING** TOTAL ENERGY IN Ry =-1783.958502 :ENE : *WARNING** TOTAL ENERGY IN Ry =-1783.958181 :ENE : *WARNING** TOTAL ENERGY IN Ry =-1783.958174 :ENE : *WARNING** TOTAL ENERGY IN Ry =-1783.958162 I don't know why there are "*WARNING**". I know it is a problem! I worry maybe it is due to the compiler options I used is not good. The CPU of the machine is "Intel(R) Pentium(R) D CPU 3.20GHz", we install ifort but do not install wkl. I don't know how to do the ./siteconfig for my case? Also, I don't know who can give me the complete files for TiC. I don't know why I cannot find example for TiC after I install WIEN2K. Thanks Wan _ MSN http://cn.msn.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/d93174f3/attachment.html
