[Wien] lapw1 error
Running out of disk space Check with: df Santhy Jaiker schrieb: Dear Blaha, thanks for your reply. - Did calcultion with new version WIEN2k_8.2 only - The content of lapw1.error Error in LAPW1 - If i simply continue withanother run_lapw, it gives same error in the first interation itself - In case.output1, after few iteration it simply stopped. - In case.scf1 doesn't have any message. - If i run scf with rkmax=7, it runs smoothly. If rkmax=8.5 or 9, it stops in few iteration and show error in lapw1. I will check NFS, and let you know. Regards, santhy jaiker */Peter Blaha pblaha at theochem.tuwien.ac.at/* wrote: 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 14 ETEST: .4500 CTEST: .0008515 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 15 ETEST: .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 16 ETEST: .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 17 ETEST: .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 Energy EFG001 EFG002 EFG003 FGL002 FGL002 FGL003 7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248 6.496 4.363 7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111 6.223 3.118 8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292 8.584 1.721 8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126 10.253 2.37 9.0 -27195.62386 -2.26456 -1.63898 -0.20396 5.524 11.048 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.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
[Wien] read statement cannot be completed
Running out of memory would be a guess, but it does not fit with the completed output1 file (even without eigenvalues). Eventually some numerical linear dependency (which should be trapped in principle) ? Ludwig, Christian schrieb: 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] New qtl testing
Dear Oleg, till August 3rd my access to the internet is very limited. I'll check the QTL program with your input data after returning to the Institute. Regards Pavel _ Dr. Pavel Novak Department of Magnetism and Superconductivity Institute of Physics AS CR Cukrovarnicka 10, 162 53 Praha 6, Czech Republic tel: +420 2 20 318 532 e-mail: novakp at fzu.cz On Tue, 22 Jul 2008, Oleg Artamonov wrote: Dear Wien2k users, I have used Wien2k_08_executables and successfully executed SCF for TiC as an example. After that, I tested the new version of QTL with next case.inq. The case.inq is ** -10. 10. 1 1 2 0 0 2 1 2 ** Running x qtl gives only the message: while: Expression Syntax. Running qtl qtl.def creates case.outputq, but case.qtl is empty! Running (for testing) x lapw2 - band -qtl creates case.qtl as needed. Please, give me a cue what is wrong. Thanks in advance, Oleg Artamonov. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] New qtl testing
As I said before: The messagewhile: Expression Syntax. has nothing to do with the fortran program qtl, but comes from the x_lapw script. In the qtl: section of this script there are lines like: set natom=`head -2 $file.inq | tail -1 | cut -c0-10` set iatom=1 while ($iatom = $natom) set help=`expr 30 + $iatom` set cf=`expr 50 + $iatom` set int=`expr 70 + $iatom` echo $help,'$file.qtl$updn$iatom','unknown','formatted',0$def echo $cf,'$file.cf$iatom','unknown','formatted',0$def echo $int,'$file.int$iatom$updn','unknown','formatted',0$def @ iatom ++ end and apparently something does not work there for your case. How does your qtl.def file look like ? I expect it does not even show a line with unit 31 and case.qtl ??? You may add in the first line of x_lapw a switch -xf (instead of -f). This will print a lot of debugging info, but is a bit difficult to read. Eventually you have a file fort.31, which you can rename to case.qtl !!! PS: I'm out of town for 3 weeks! Oleg Artamonov schrieb: Dear Wien2k users, I have used Wien2k_08_executables and successfully executed SCF for TiC as an example. After that, I tested the new version of QTL with next case.inq. The case.inq is ** -10. 10. 1 1 2 0 0 2 1 2 ** Running x qtl gives only the message: while: Expression Syntax. Running qtl qtl.def creates case.outputq, but case.qtl is empty! Running (for testing) x lapw2 - band -qtl creates case.qtl as needed. Please, give me a cue what is wrong. Thanks in advance, Oleg Artamonov. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] New qtl testing
PPS: Eventually try to replace bin/csh with bin/tcsh in the first line of x_lapw (located in $WIENROOT) Oleg Artamonov schrieb: Dear Wien2k users, I have used Wien2k_08_executables and successfully executed SCF for TiC as an example. After that, I tested the new version of QTL with next case.inq. The case.inq is ** -10. 10. 1 1 2 0 0 2 1 2 ** Running x qtl gives only the message: while: Expression Syntax. Running qtl qtl.def creates case.outputq, but case.qtl is empty! Running (for testing) x lapw2 - band -qtl creates case.qtl as needed. Please, give me a cue what is wrong. Thanks in advance, Oleg Artamonov. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
