Dear Gavin, Thanks for your reply. I am using WIEN2k 21.1.
The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam. Unfortunately, I have faced another error: opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6): 4 fitcase 15 parameter forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene Image PC Routine Line Source eosfit6 000000000047B87B Unknown Unknown Unknown eosfit6 000000000044A652 Unknown Unknown Unknown eosfit6 000000000044907C Unknown Unknown Unknown eosfit6 0000000000403EED MAIN__ 67 eosfit6.f eosfit6 0000000000403822 Unknown Unknown Unknown libc.so.6 000014D41DC01D90 Unknown Unknown Unknown libc.so.6 000014D41DC01E40 __libc_start_main Unknown Unknown eosfit6 0000000000403725 Unknown Unknown Unknown 0.000u 0.012s 0:00.01 100.0% 0+0k 0+0io 0pf+0w error: command /home/path/wien2k/eosfit6 eosfit6.def failed I have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors. Please let me know how to fix it. Best regards. Maliheh Azadparvar ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gabo13...@gmail.com> Sent: Tuesday, November 22, 2022 6:32:08 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organization. What version of WIEN2k are you using? In the Linux terminal, try entering the command: parabolfit_lapw -h If the WIEN2k version you are using has the old buggy script, it should return: parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] If it is using the new WIEN2k 21.1 script, it should return the new -g option: parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g] If I recall correctly, another user got a monoclinic calculation work in WIEN2k 21.1 using commands similar to: cd case parabolfit_lapw -t 4 -f case -g For your calculation, that would likely be: cd opt_bZn2V2O7_0.7GPa parabolfit_lapw -t 4 -f opt_bZn2V2O7_0.7GPa -g I don't have monoclinc files to test it, but "-t 2/3/4" in the command of your email below instead of "-t 4" could maybe lead to errors. Kind Regards, Gavin WIEN2k user On 11/21/2022 5:46 PM, ma.azadparvar wrote: Dear prof. Blaha, Thank you for your reply. “Case” is not a real name. I wrote “case” to avoid writing a long name. The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not correct?! Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists. Also, I changed the parabolfit script to “echo $type | x_lapw -f $file eosfit6” and the error exists too. I cannot solve this problem. Please guide me to solve it. Maliheh Azadparvar ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.bl...@tuwien.ac.at><mailto:peter.bl...@tuwien.ac.at> Sent: Sunday, November 20, 2022 6:32:35 PM To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure CAUTION: This email originated from outside the organization. Are your files "Case*" or "case*" ? What is the name of your directory ? The capital letter makes a big difference. Otherwise, I believe you used -f FILEHEAD in a wrong way (and this option may even not work). If our directory is called "case" and all your files also start with "case", you should not use -f filehead. This option is only used when the files are named differently than the directory. I suggest you repeat parabolfit without this option. Otherwise it could be that you should edit the following line in parabolfit: echo $type | x_lapw eosfit6 change to: echo $type | x_lapw -f $file eosfit6 Am 20.11.2022 um 10:22 schrieb ma.azadparvar: > Dear Wien2k users, > > I have optimized a monoclinic structure with option 7 "vary A, B, C , > and gamma (4D-case) monoclinic lattice". After optimization without any > error (using 7 81 1%), I want to obtain lattice parameters. So by > running the “parabolfit_lapw”: > >>>>>parabolfit_lapw -t 2/3/4 -f FILEHEAD -scf '*case*.scf' -g > > After running, I have faced with following error: > > /bin/ls:no match. > > The following scf files were used for analysis: > > Case_1_defult.scf > > . > > . > > . > > Case_81_defult.scf > > FILEHEAD.ene and FILEHEAD.latparam generated > > ERROR IN OPENING UNIT: 10 > > FILE NAME: > > Case.ene > > STATUS:old > > FORM:formatted > > OPEN FAILED > > 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w > > > Please let me know how to solve this problem? > > Thank you in advance. > > > > *Maliheh Azadparvar* > > > _______________________________________________ > 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 -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -------------------------------------------------------------------------
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