[Wien] About executable version
P.Novak, the author of the qtl program is presently on vacations, thus I'm not sure about it. But a quick inspection of the code makes me believe, that the qtl program for SO works only on spin-polarized mode ? On the other hand, I cannot reproduce your error message while: Expression Syntax. can you run the normal x lapw2 -so -qtl ?? Oleg Artamonov schrieb: Dear Peter, I have used Wien2k_08_executables and successfully executed SCF with SO for W. The case.inq is ** -6. 2. 1 1 2 0 0 2 1 2 ** After running qtl qtl.def the output is in case.outputq, but the output isn't affected by QSPLIT changing in case.inq. Running x qtl -so gives a message: while: Expression Syntax. Please, give me a cue where I am wrong. Thanks in advance, Oleg - Original Message - From: Peter Blaha pblaha at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday, July 17, 2008 1:58 PM Subject: Re: [Wien] About executable version A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. Oleg Artamonov schrieb: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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] lapw1 error
Looks as if you are using some old WIEN2k version with some problem in force-convergence dedection.(atest: Subscript out of range.) Anyway, this has nothing to do with lapw1 and a possible error there. What is the content of lapw1.error ? What happens, if you simply continue with another run_lapw ?? I guess it could be due to slow NFS ? If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1 Santhy Jaiker schrieb: 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 k_santhy79 at yahoo.co.in/* 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 Energy EFG001 EFG002 EFG003 FGL002 FGL002 FGL003 7.0-27194.945453-2.38074-1.69842-0.229123.248 6.4964.363 7.5-27195.334269-2.27106-1.64080-0.224603.111 6.2233.118 8.0-27195.514622-2.21646-1.59369-0.203784.292 8.5841.721 8.5-27195.591384-2.24236-1.62922-0.203315.126 10.2532.37 9.0-27195.62386 -2.26456 -1.63898-0.20396 5.52411.0482.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.70611.41 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 pblaha at theochem.tuwien.ac.at/* 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.at WWW: 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. http://in.rd.yahoo.com/tagline_groups_9/*http://in.promos.yahoo.com/groups/___ 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
[Wien] about compile and the example of TiC
Check the scf-file for labels with :WAR and read why the warning appeared. Most likely, some larger QTL-B warnings were issued. Eventually you may want to follow the suggestions given there. Lo_wan_2005LDA+DMFT schrieb: //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 SYMME! TRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0.0 000 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 Inte! l(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 ???Hotmail Windows Live Mail? ? http://get.live.com/wl/all ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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] read statement cannot be completed
a) In the case.output1 I see no difference to any other output1 file. I have attached it. Btw, for now I am only using 1 k-point. You MUST see a difference ! All other output1 files should have a list of eigenvalues for each k-point. But your output1 file contains only timing infos, but no eigenvalues. Make sure your case.in1c file is correct (energy window in last line!) Try to increase the NUME parameter b) I did not modify case.in1c and I have no idea why it uses no local orbitals. Things that I have tried include: increase NMATMAX to 2 in case it was to low for that many atoms. Did not help. calculate a simple Al lattice with many atoms. Still running, but up until now I got no error message. calculate with symmetry. Still running and in the long run I want to do it without. -- 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] can wien2k do this?
I want to calulcate the total energy using different orbits as Valence electron. such as sodium ,which is 1s2 2p6 3s1 3p 3d , can do do something like this ? first ,can I calculate the total energy through taking the 1s2 and 2p6 as core state , only taking 3s1 as valence eletcon. second, can I calculate the total energy through taking the 1s2 and 2p6 and 3s1 as core state , only taking 3p as valence eletcon. third , can I calculate the total energy through taking the 1s2 and 2p6 as core state , only taking 3s 3p as valence eletcon. what I want to do is to see how is different orbits contributes to the energy , I see a paper do something like this? I do this by change the encut of lstart,however ,it alwalys say the charge leak ,so is there anyone can help me ? any help will be appreciated thank you very mch best wishes ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080721/d3332d10/attachment.html
[Wien] read statement cannot be completed
I looked again very closely at the output1 file and now I see it. No eigenvalues indeed. Last week I changed RKM from 7.00 to 4.00 and did successful calculations with varying number of k-points. Why would it crash with to high a RKM value? In the next couple of days I will gradually increase RKM and see when it starts to crash. Then I could just work with the highest possible value. But I am still interested in the reason for the crash. Kind regards, Christian Ludwig Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Montag, 21. Juli 2008 14:56 An: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] read statement cannot be completed a) In the case.output1 I see no difference to any other output1 file. I have attached it. Btw, for now I am only using 1 k-point. You MUST see a difference ! All other output1 files should have a list of eigenvalues for each k-point. But your output1 file contains only timing infos, but no eigenvalues. Make sure your case.in1c file is correct (energy window in last line!) Try to increase the NUME parameter b) I did not modify case.in1c and I have no idea why it uses no local orbitals. Things that I have tried include: increase NMATMAX to 2 in case it was to low for that many atoms. Did not help. calculate a simple Al lattice with many atoms. Still running, but up until now I got no error message. calculate with symmetry. Still running and in the long run I want to do it without. -- 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
