[Wien] New installation
Hello prof.Blaha and wien2k users.I was working on Wien2k_13.01 then I updated it but it seemed not fully updated because i got some error during Initialization.So now I am doing new fresh installation. All old installation files ar removed.But in siteconfig_lapw I got errors as follows: Compile time errors (if any) were:SRC_2DRoptimize/compile.msg:make: *** [fminenefitCOA.o] Error 127SRC_afminput/compile.msg:make: *** [afminput.o] Error 127SRC_aim/compile.msg:make[1]: *** [moduls.o] Error 127SRC_aim/compile.msg:make: *** [real] Error 2SRC_aim/compile.msg:make[1]: *** [moduls.o] Error 127SRC_aim/compile.msg:make: *** [complex] Error 2SRC_arrows/compile.msg:make: *** [gtfnam.o] Error 127SRC_balsac-utils/compile.msg:make: *** [outnn2plt.o] Error 127SRC_broadening/compile.msg:make: *** [broadening.o] Error 127SRC_cif2struct/compile.msg:make: *** [module.o] Error 127SRC_clmaddsub/compile.msg:make: *** [clmaddsub.o] Error 127SRC_clmcopy/compile.msg:make: *** [clmcopy.o] Error 127SRC_dipan/compile.msg:make: *** [dipan.o] Error 127SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127SRC_dstart/compile.msg:make: *** [seq] Error 2SRC_elast/compile.msg:make: *** [genetempl.o] Error 127SRC_eosfit6/compile.msg:make: *** [eosfit6.o] Error 127SRC_eosfit/compile.msg:make: *** [eosfit.o] Error 127SRC_filtvec/compile.msg:make[1]: *** [filtvec.o] Error 127SRC_filtvec/compile.msg:make: *** [real] Error 2SRC_filtvec/compile.msg:make[1]: *** [filtvec.o] Error 127SRC_filtvec/compile.msg:make: *** [complex] Error 2SRC_fsgen/compile.msg:make: *** [bcc_fs_mesh.o] Error 127SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127SRC_hf/compile.msg:make: *** [real] Error 2SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127SRC_hf/compile.msg:make: *** [complex] Error 2SRC_initxspec/compile.msg:make: *** [initxspec.o] Error 127SRC_IRelast/compile.msg:make: *** [C_setupc1112.o] Error 127SRC_irrep/compile.msg:make: *** [felder.o] Error 127SRC_joint/compile.msg:make: *** [felder.o] Error 127SRC_kgen/compile.msg:make: *** [main.o] Error 127SRC_kram/compile.msg:make: *** [drude.o] Error 127SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw0/compile.msg:make: *** [seq] Error 2SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw1/compile.msg:make: *** [real] Error 2SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw1/compile.msg:make: *** [complex] Error 2SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw2/compile.msg:make: *** [real] Error 2SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw2/compile.msg:make: *** [complex] Error 2SRC_lapw3/compile.msg:make[1]: *** [atomgrid.o] Error 127SRC_lapw3/compile.msg:make: *** [real] Error 2SRC_lapw3/compile.msg:make[1]: *** [atomgrid.o] Error 127SRC_lapw3/compile.msg:make: *** [complex] Error 2SRC_lapw5/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw5/compile.msg:make: *** [real] Error 2SRC_lapw5/compile.msg:make[1]: *** [modules.o] Error 127SRC_lapw5/compile.msg:make: *** [complex] Error 2SRC_lapw7/compile.msg:make[1]: *** [moduls.o] Error 127SRC_lapw7/compile.msg:make: *** [real] Error 2SRC_lapw7/compile.msg:make[1]: *** [moduls.o] Error 127SRC_lapw7/compile.msg:make: *** [complex] Error 2SRC_lapwdm/compile.msg:make[1]: *** [reallocate.o] Error 127SRC_lapwdm/compile.msg:make: *** [real] Error 2SRC_lapwdm/compile.msg:make[1]: *** [reallocate.o] Error 127SRC_lapwdm/compile.msg:make: *** [complex] Error 2SRC_lapwso/compile.msg:make[1]: *** [reallocate.o] Error 127SRC_lapwso/compile.msg:make: *** [seq] Error 2SRC_lcore/compile.msg:make: *** [cdsld.o] Error 127SRC_lorentz/compile.msg:make: *** [lorentz.o] Error 127SRC_lstart/compile.msg:make: *** [cdlsd.o] Error 127SRC_mini/compile.msg:make: *** [mxpmgrid.o] Error 127SRC_mixer/compile.msg:make: *** [modules.o] Error 127SRC_nmr/compile.msg:make[1]: *** [modules.o] Error 127SRC_nmr/compile.msg:make: *** [real] Error 2SRC_nmr/compile.msg:make[1]: *** [modules.o] Error 127SRC_nmr/compile.msg:make: *** [complex] Error 2SRC_nn/compile.msg:make: *** [struk.o] Error 127SRC_optic/compile.msg:make[1]: *** [modules.o] Error 127SRC_optic/compile.msg:make: *** [real] Error 2SRC_optic/compile.msg:make[1]: *** [modules.o] Error 127SRC_optic/compile.msg:make: *** [complex] Error 2SRC_optimize/compile.msg:make: *** [optimize.o] Error 127SRC_orb/compile.msg:make: *** [modules.o] Error 127SRC_pairhess/compile.msg:make: *** [energy.o] Error 127SRC_phonon/compile.msg:make: *** [phonon2wien2k_sym.o] Error 127SRC_qtl/compile.msg:make: *** [reallocate.o] Error 127SRC_spacegroup/compile.msg:make: *** [spacegroup.o] Error 127SRC_spaghetti/compile.msg:make: *** [reallocate.o] Error 127SRC_structeditor/compile.msg:make[1]: *** [module.o] Error 127SRC_structeditor/compile.msg:make: *** [all] Error 2SRC_sumhfpara/compile.msg:make[1]: *** [errclr.o] Error 127SRC_sumhfpara/compile.msg:make: *** [real] Error
[Wien] Error with new update
Hello Dear Peter Blaha and Wien2k UsersI was running in Wien2k_13.1 then few days ago I updated to 14.2.I downloaded full package and installed it by following instruction.But unfortunately I got error with x dstart when I do initialization. | forrtl: severe (24): end-of-file during read, unit 14, file /home/wgfkp/WIEN2k/c-mini/c-mini.in0 Image PCRoutineLineSource dstart 00455C26 Unknown Unknown Unknown dstart 004108D6 make_inter_35 make_inter.F dstart 0040D988 MAIN__ 21 dstart.F dstart 00402ED6 Unknown Unknown Unknown libc.so.6 2B03237DDA40 Unknown Unknown Unknown dstart 00402DC9 Unknown Unknown Unknown 3.4u 0.1s 0:03.98 88.9% 0+0k 16232+13128io 45pf+0w error: command /home/wgfkp/wien2k/dstart dstart.def failed | Then I checked case.in0 file but it is incomplete.It shows only following lines TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)NR2V I asked it previously and got respond from Gavin Abo. He said that it is maybe because of format diffrence between old and new version. If so how can I fix it?Thanks in advance RegardsBatsaikhan.T ___ 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] Error for sphere overlapping
Dear Abo I have checked case.in0 it shows following: TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)NR2V How to manage this error if there is format difference. RegardsBatsaikhan.T On Wednesday, June 3, 2015 7:01 AM, Gavin Abo gs...@crimson.ua.edu wrote: As the error indicates, there is a problem with the contents of the c-mini.in0 file. Without seeing what is in c-mini.in0, it is hard to know what is wrong. The case.in0 format has changed between 13.1 and 14.2. The functionals used to be specified with a number like 13 for PBE, but now they are specify with a string like XC_PBE. So maybe the problem is due to the format changed. For details on the new format of case.in0, see section 7.1.3 Input on page 106 of the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. On 6/2/2015 10:39 AM, B Tankhilsaihan wrote: Hello Abo Thank you for your help I updated software now i am running on Wien2k_14.2 when i run mini_position do i need to restore previous SCF calculation or It does new SCF itself ? Is there something to do with previous SCF calculation in the mini_position? I assuming not and created new session but i got error when I do initialization. The error occurs in x dstart as following | forrtl: severe (24): end-of-file during read, unit 14, file /home/wgfkp/WIEN2k/c-mini/c-mini.in0 Image PCRoutineLineSource dstart 00455C26 Unknown Unknown Unknown dstart 004108D6 make_inter_35 make_inter.F dstart 0040D988 MAIN__ 21 dstart.F dstart 00402ED6 Unknown Unknown Unknown libc.so.6 2B61153F1A40 Unknown Unknown Unknown dstart 00402DC9 Unknown Unknown Unknown 3.4u 0.1s 0:03.55 99.7% 0+0k 0+13120io 0pf+0w error: command /home/wgfkp/wien2k/dstart dstart.def failed | Inputs are same as previous calculation which is done without error. Regards Batsaikhan.T ___ 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] Error for sphere overlapping
Hello Dear Wien2k usersI am running calculation of minimization on Wien2k_13.01. I faced with error that caused by sphere overlapping due to atomic movement.My structure is LiFePO4 and I chose Rmt as followingLi-0.88Fe-2.0P-1.66O-1.21Then how can i solve this error?Can I decrease these values more? Thanks in advance Regards Tankhilaa___ 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] Help for geometry optimization
Hello Abo Following your advise now I am doing my calculation correctly. Thank you Regards Tankhilaa On Thursday, May 21, 2015 11:22 PM, Gavin Abo gs...@crimson.ua.edu wrote: Yes, you can run x pairhess -copy in a terminal. or In w2web, you can click single prog. under Execution in the left menu, then 1) Select pairhess under Other programs 2) Check the copy box under Options 3) Click Execute! 4) You should see next to Commandline that it runs x pairhess -copy. On 5/21/2015 11:43 AM, B Tankhilsaihan wrote: Dear Abo thank you for your reply I am using w2web. But i do not understand how to run x pairhess -copy. Do i need to run it from terminal? I am newby for Wien2k can you give me some instuction to run x pairhess -copy? Best regards Batsaikhan.T On Thursday, May 21, 2015 6:53 PM, Gavin Abo gs...@crimson.ua.edu wrote: After you edited case.inM, did you run x pairhess -copy as it mentions in the post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html On 5/21/2015 9:19 AM, B Tankhilsaihan wrote: Hello Dear Peter Blaha I am running on WIEN2k_13.01 version The purpose of my calculation is to do structure relaxation of LiFePO4 with Li displacement. I have done SCF calculation for my structure and now i would like to do geometry minimization with mini_position but i can not constrain Li atom. Certainly i edited case.inM file (DELTA=0 for Li) and then i removed case.tmpM file but when i run calculation it results some displacement for Li atom. Is it any bug or did i something wrong? when i run calculation for initial position of Li atom it has not displaced and it seems ok. Then i displaced Li atom (in the struct_gen) and run the calculation again but Li has changed a position that i put in in the struct_gen. How can i keep position of Li unchanged during stucture minimization? Thanks in advance Regards Batsaikhan.T ___ 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
Re: [Wien] Help for geometry optimization
Dear Abo thank you for your reply I am using w2web. But i do not understand how to run x pairhess -copy. Do i need to run it from terminal? I am newby for Wien2k can you give me some instuction to run x pairhess -copy? Best regardsBatsaikhan.T On Thursday, May 21, 2015 6:53 PM, Gavin Abo gs...@crimson.ua.edu wrote: After you edited case.inM, did you run x pairhess -copy as it mentions in the post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html On 5/21/2015 9:19 AM, B Tankhilsaihan wrote: Hello Dear Peter Blaha I am running on WIEN2k_13.01 version The purpose of my calculation is to do structure relaxation of LiFePO4 with Li displacement. I have done SCF calculation for my structure and now i would like to do geometry minimization with mini_position but i can not constrain Li atom. Certainly i edited case.inM file (DELTA=0 for Li) and then i removed case.tmpM file but when i run calculation it results some displacement for Li atom. Is it any bug or did i something wrong? when i run calculation for initial position of Li atom it has not displaced and it seems ok. Then i displaced Li atom (in the struct_gen) and run the calculation again but Li has changed a position that i put in in the struct_gen. How can i keep position of Li unchanged during stucture minimization? Thanks in advance Regards Batsaikhan.T ___ 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] Help for geometry optimization
Hello Dear Peter BlahaI am running on WIEN2k_13.01 version The purpose of my calculation is to do structure relaxation of LiFePO4 with Li displacement.I have done SCF calculation for my structure and now i would like to do geometry minimization with mini_position but i can not constrain Li atom. Certainly i edited case.inM file (DELTA=0 for Li) and then i removed case.tmpM file but when i run calculation it results some displacement for Li atom. Is it any bug or did i something wrong?when i run calculation for initial position of Li atom it has not displaced and it seems ok. Then i displaced Li atom (in the struct_gen) and run the calculation again but Li has changed a position that i put in in the struct_gen. How can i keep position of Li unchanged during stucture minimization? Thanks in advance RegardsBatsaikhan.T ___ 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
