[Wien] Xcrysden issues with w2web
I unable to view crystal with Xcrysden in w2web environment. However, I am able to view directly from terminal when typing Xcrysden in command line. I have found through the mailing list that XCRYSDEN_TOPDIR needs to be set, but I am unsure what it should be set to. Any help would be appreciated. I am running WIEN2k_19.2 and Xcrysden version 1.6.2. Current Directory XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.6.2 ___ 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] Xcrysden issues with w2web
Most likely you just need to kill and restart w2web. Refer to: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html On 6/6/2020 11:49 AM, Johnathon Street wrote: I unable to view crystal with Xcrysden in w2web environment. However, I am able to view directly from terminal when typing Xcrysden in command line. I have found through the mailing list that XCRYSDEN_TOPDIR needs to be set, but I am unsure what it should be set to. Any help would be appreciated. I am running WIEN2k_19.2 and Xcrysden version 1.6.2. Current Directory XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.6.2 ___ 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] Energy converged but charge not converging for charged supercell
hi. SCF for charged supercell (added 1 electron in case.in2 & 1.0 in case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy convergence but non convergence of charge distance. For rkmax 4.0 , both :ENE and :DIS converged. :ENE and :DIS outputs are attached for your reference. please see 'super.scf" as the latest SCF in the file. what could be the reason for non convergence of :DIS parameter and how can i make it to converge. -A. kumar charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.6704804 for atom 12 spin 1) 0.1244926 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.3888659 for atom 12 spin 1) 0.0927111 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.2422254 for atom 12 spin 1) 0.0603737 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0871727 for atom 12 spin 1) 0.0240639 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0377790 for atom 12 spin 1) 0.0079717 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0179753 for atom 12 spin 1) 0.0039629 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0102552 for atom 12 spin 1) 0.0023311 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0039891 for atom8 spin 1) 0.0011625 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0011438 for atom 12 spin 1) 0.0004224 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0004955 for atom 12 spin 1) 0.0001989 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0004350 for atom 11 spin 1) 0.913 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0002947 for atom 11 spin 1) 0.612 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.0001701 for atom 10 spin 1) 0.322 charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS : CHARGE DISTANCE ( 0.418 for atom 12 spin 1) 0.091 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.32686245 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.27648371 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.39203810 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.44277203 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.55450890 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259525.82513934 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.01812729 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02143579 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02313375 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02416792 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02418850 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02408842 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02401185 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02397637 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02395288 charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -259526.02395391 super.scf::DIS : CHARGE DISTANCE ( 0.0897133 for atom 12 spin 1) 0.0258624 super.scf::DIS : CHARGE DISTANCE ( 0.0784587 for atom 12 spin 1) 0.0230616 super.scf::DIS : CHARGE DISTANCE ( 0.0671386 for atom 10 spin 1) 0.0174281 super.scf::DIS : CHARGE DISTANCE ( 0.0302730 for atom7 spin 1) 0.0086047 super.scf::DIS : CHARGE DISTANCE ( 0.0188091 for atom 11 spin 1) 0.0045396 super.scf::DIS : CHARGE DISTANCE ( 0.0106750 for atom 12 spin 1) 0.0028549 super.scf::DIS : CHARGE DISTANCE ( 0.0104695 for atom9 spin 1) 0.0020048 super.scf::DIS : CHARGE DISTANCE ( 0.0033680 for atom9 spin 1) 0.0008197 super.scf::DIS : CHARGE DISTANCE ( 0.0022168 for atom 12 spin 1) 0.0005527 super.scf::DIS : CHARGE DISTANCE ( 0.0016702 for atom 12 spin 1) 0.0004025 super.scf::DIS : CHARGE DISTANCE ( 0.0012197 for atom9 spin 1) 0.0003299 super.scf::DIS : CHARGE DISTANCE ( 0.0005517 for atom9 spin 1) 0.0001523 super.scf::DIS : CHARGE DISTANCE ( 0.0010093 for atom 11 spin 1) 0.0001301 super.scf::DIS : CHARGE DISTANC
Re: [Wien] Energy converged but charge not converging for charged supercell
You have not provided enough information for anyone to guess. Basic info is described in the list recommendation, and include: 1) RMTs 2) K-points http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Sat, Jun 6, 2020, 16:50 Ashwani Kumar wrote: > hi. > SCF for charged supercell (added 1 electron in case.in2 & 1.0 in > case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy > convergence but non convergence of charge distance. For rkmax 4.0 , > both :ENE and :DIS converged. :ENE and :DIS outputs are attached for > your reference. please see 'super.scf" as the latest SCF in the file. > what could be the reason for non convergence of :DIS parameter and how > can i make it to converge. > > -A. kumar > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DymN3I33TrpwBqLF7jPfwt-u9Tg69u13oXcRo9NSMsHkeGmEoXehAt3OfBJVoUVA3q4KDg$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DymN3I33TrpwBqLF7jPfwt-u9Tg69u13oXcRo9NSMsHkeGmEoXehAt3OfBJVoUUT23K4Pg$ > ___ 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
