Re: [Wien] Supressing output of fort.12 file
Hi, No, it has nothing to do with FS, but is used eventually in the NMR calculations. However, in principle it should be written only if you have a unit 12 in the lapw1.def file, which should never be the case. When checking this, however, I found that the corresponding logical variable writeham is never set to .false. and maybe your compiler sets this therefore to .true. by default. a) check you lapw1.def file: there must not be any line for unit 12 b) modifiy inilpw.f in SRC_lapw1 and insert a line at the beginning: dokorig=.false. writeham=.false.! - insert this line Regards On 05/13/2015 08:00 AM, Daniel Guterding wrote: Dear wien2k users, recently I noticed that wien2k writes out a file called fort.12 when running lapw1 -band. In the calculations I currently run, this file reaches sizes up to several hundreds of gigabytes and slows down the calculation immensely due to I/O stress. 1) What is the purpose of this file? The user guide says something related to Fermi surface plotting, which I don't need here. 2) How can I supress this file being written out? Best regards, Daniel Guterding ___ 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Supressing output of fort.12 file
Dear Prof. Blaha, thank you for your help. Regarding a) There is no entry for unit 12 in lapw1.def Regarding b) I modified the source as suggested and recompiled lapw1. The problem seems to be solved. The compiler I used is /ifort //13.1.1/. Best regards, Daniel Guterding On 13/05/15 11:18, Peter Blaha wrote: Hi, No, it has nothing to do with FS, but is used eventually in the NMR calculations. However, in principle it should be written only if you have a unit 12 in the lapw1.def file, which should never be the case. When checking this, however, I found that the corresponding logical variable writeham is never set to .false. and maybe your compiler sets this therefore to .true. by default. a) check you lapw1.def file: there must not be any line for unit 12 b) modifiy inilpw.f in SRC_lapw1 and insert a line at the beginning: dokorig=.false. writeham=.false.! - insert this line Regards On 05/13/2015 08:00 AM, Daniel Guterding wrote: Dear wien2k users, recently I noticed that wien2k writes out a file called fort.12 when running lapw1 -band. In the calculations I currently run, this file reaches sizes up to several hundreds of gigabytes and slows down the calculation immensely due to I/O stress. 1) What is the purpose of this file? The user guide says something related to Fermi surface plotting, which I don't need here. 2) How can I supress this file being written out? Best regards, Daniel Guterding ___ 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] Supressing output of fort.12 file
Dear wien2k users, recently I noticed that wien2k writes out a file called fort.12 when running lapw1 -band. In the calculations I currently run, this file reaches sizes up to several hundreds of gigabytes and slows down the calculation immensely due to I/O stress. 1) What is the purpose of this file? The user guide says something related to Fermi surface plotting, which I don't need here. 2) How can I supress this file being written out? Best regards, Daniel Guterding ___ 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
