Re: [Wien] GLLB-SC potential
Hi, For me your TiC example works (mixer does not crash). Maybe try again in a new directory. Beside this, you should correct a few things in your steps: 1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic. 2) For the GLLB-SC calculation, the first line of case.in0 should be TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 3) use also -ec 0.0001 when running the GLLB-SC calculation 4) For metals (like TiC) run_deltagllb_lapw is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: Date: Fri, 7 Dec 2018 22:14:39 From: shaymlal dayananda Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] GLLB-SC potential Dear Dr. Tran or any developer/user I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure. 1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001" 2. save_lapw PBE 3 changed the TiC.in0 added VX_GLLBSC and VC_PBE for EX and EC switches 4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp 5. runsp_lapw -gllb -i 150 But this creates an error as opied below: TiC-GLLB]$ run_deltagllb_lapw -sp LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source mixer 0050CD7D Unknown Unknown Unknown mixer 0050AC17 Unknown Unknown Unknown mixer 004C56B4 Unknown Unknown Unknown mixer 004C54C6 Unknown Unknown Unknown mixer 0046D906 Unknown Unknown Unknown mixer 00474EF0 Unknown Unknown Unknown Unknown 2B017319EE90 Unknown Unknown Unknown mixer 00427A23 setn_ 1 setn.f mixer 00415CDE MAIN__ 1287 mixer.F mixer 0040316E Unknown Unknown Unknown libc.so.6 2B0177CC82E0 Unknown Unknown Unknown mixer 0040306A Unknown Unknown Unknown stop error ERROR status I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it. I have wien2k 18.2 installed. Thank you On Sunday, November 25, 2018 11:12 AM, "t...@theochem.tuwien.ac.at" wrote: Dear WIEN2k users, For those who are interested in the GLLB-SC potential for the calculation of the band gap, I attached a modified version of the script run_deltagllb_lapw (used for the calculation of the discontinuity). It is necessary to use this new version of the script if the band structure or DOS is calculated just after run_deltagllb_lapw was executed, otherwise the results (for the BS or DOS) will be wrong. For more details about the GLLB-SC potential, see the user's guide or our recent paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802 F. Tran ___ 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] GLLB-SC potential
Dear Dr. Tran or any developer/user I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure. 1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001"2. save_lapw PBE3 changed the TiC.in0 added VX_GLLBSC and VC_PBE for EX and EC switches4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp5. runsp_lapw -gllb -i 150 But this creates an error as opied below: TiC-GLLB]$ run_deltagllb_lapw -sp LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source mixer 0050CD7D Unknown Unknown Unknown mixer 0050AC17 Unknown Unknown Unknown mixer 004C56B4 Unknown Unknown Unknown mixer 004C54C6 Unknown Unknown Unknown mixer 0046D906 Unknown Unknown Unknown mixer 00474EF0 Unknown Unknown Unknown Unknown 2B017319EE90 Unknown Unknown Unknown mixer 00427A23 setn_ 1 setn.f mixer 00415CDE MAIN__ 1287 mixer.F mixer 0040316E Unknown Unknown Unknown libc.so.6 2B0177CC82E0 Unknown Unknown Unknown mixer 0040306A Unknown Unknown Unknown > stop error ERROR status I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it. I have wien2k 18.2 installed. Thank you On Sunday, November 25, 2018 11:12 AM, "t...@theochem.tuwien.ac.at" wrote: Dear WIEN2k users, For those who are interested in the GLLB-SC potential for the calculation of the band gap, I attached a modified version of the script run_deltagllb_lapw (used for the calculation of the discontinuity). It is necessary to use this new version of the script if the band structure or DOS is calculated just after run_deltagllb_lapw was executed, otherwise the results (for the BS or DOS) will be wrong. For more details about the GLLB-SC potential, see the user's guide or our recent paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802 F. Tran___ 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] STM
Dear Prof. Laurence and Peter, Thank you very much for making it more clear. It looks like I have to copy from the UG STM mode of lapw5, because in case.in5 from SRC_templates, the STM mode lines are missing. With kind regards. Lawal On Friday, December 7, 2018, 3:20:56 PM GMT+8, Peter Blaha wrote: STM simulations make only sense for a surface. You cannot make STM for a bulk ??? 3ddens does not include tip vibrations, but is very fast and conveniently lets you choose the best hight above the surface to reproduce experimental images. Be careful with the STM mode of lapw5 in cases with angles differing from 90 degrees ! STM simulations are always a bit of an art, because the quality of the experimental STM images changes a lot with group / time / Am 07.12.2018 um 03:32 schrieb Lawal Mohammed: > Dear Developers and Users, > > I need some advice on using the 3ddens program. My interest is to > simulate STM image of a 3D system to compare with our experimental results. > My questions are: > > Whether it's possible for 3D system. > What determine the size of the grid points? > Do I have to edit any file in my case directory before x 3ddens -XX? > > I want to test run using TiC, what are the general tips? Any hint is > highly appreciated. > > Thanks a lot for your time. > > With kind regards. > > */Lawal > /* > > > ___ > 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 > -- -- 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.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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
