[Wien] Suggestions on min_lapw
You have overlapping spheres. Reduce your RMT. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On May 21, 2012 5:56 AM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: Dear Dr. ** **Marks, and Dr. Blaha, ** ** I revised my test.inM file to NEW1 3.00 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 1.0 1.0 #Atom1 Generated by pairhess 1.0 1.0 1.0 1.0 #Atom2 Generated by pairhess 1.0 1.0 1.0 1.0 #Atom3 Generated by pairhess 1.0 1.0 1.0 1.0 #Atom4 Generated by pairhess 1.0 1.0 1.0 1.0 #Atom5 Generated by pairhess 1.0 1.0 1.0 1.0 #Atom6 Generated by pairhess ** ** I notice the same error. The outputM file shows ** ** Minimization Method: NEW1 force converg.:natom,i 1 1 -0.2548D+01 3. Converged force converg.:natom,i 1 2 -0.6663D+01 3. Active force converg.:natom,i 1 3 0.D+00 3. Converged force converg.:natom,i 2 1 0.5081D-01 3. Converged force converg.:natom,i 2 2 -0.2647D+01 3. Converged force converg.:natom,i 2 3 0.D+00 3. Converged force converg.:natom,i 3 1 -0.4023D+01 3. Active force converg.:natom,i 3 2 -0.1223D+02 3. Active force converg.:natom,i 3 3 0.D+00 3. Converged force converg.:natom,i 4 1 -0.3287D+01 3. Active force converg.:natom,i 4 2 -0.8216D+01 3. Active force converg.:natom,i 4 3 0.D+00 3. Converged force converg.:natom,i 5 1 -0.4687D+01 3. Active force converg.:natom,i 5 2 0.8912D+01 3. Active force converg.:natom,i 5 3 0.D+00 3. Converged force converg.:natom,i 6 1 0.3387D+02 3. Active force converg.:natom,i 6 2 0.2120D+02 3. Active force converg.:natom,i 6 3 0.D+00 3. Converged mean tolf value: 3.000E-003 grep ?e:ENE *mini shows [sghosh at hn1 test]$ grep -e:ENE *mini :ENE : ** TOTAL ENERGY IN Ry = -288687.41860500 :ENE : ** TOTAL ENERGY IN Ry = -288687.14214036 :ENE : ** TOTAL ENERGY IN Ry = -288687.15151290 :ENE : ** TOTAL ENERGY IN Ry = -288687.15893411 :ENE : ** TOTAL ENERGY IN Ry = -288687.17002997 ** ** Grep ?e:FGL001 *mini [sghosh at hn1 test]$ grep -e:FGL001 *mini :FGL001: 1.ATOM-1.090037308 5.338981346 0.0 to tal forces :FGL001: 1.ATOM-0.199763193 0.827118403 0.0 to tal forces :FGL001: 1.ATOM-0.886810013-1.511405007 0.0 to tal forces :FGL001: 1.ATOM-1.579630337-6.056815168 0.0 to tal forces :FGL001: 1.ATOM-2.111947285 9.192026358 0.0 to tal forces :FGL001: 1.ATOM-2.377528409 6.571235796 0.0 to tal forces :FGL001: 1.ATOM-2.983746191 1.302126904 0.0 to tal forces :FGL001: 1.ATOM-2.677750549-4.559875274 0.0 to tal forces :FGL001: 1.ATOM-0.54386395412.795068023 0.0 to tal forces :FGL001: 1.ATOM-1.184722752 9.028638624 0.0 to tal forces :FGL001: 1.ATOM-1.654685871 5.837657064 0.0 to tal forces :FGL001: 1.ATOM-2.655811238-0.237905619 0.0 to tal forces grep ?e:POS001 *mini shows ** ** [sghosh at hn1 test]$ grep -e:POS001 *mini :POS001: ATOM -1 POSITION = 0.99965 0.25121 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.99943 0.25234 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.99937 0.25254 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.99905 0.25241 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.0 0.25000 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.99989 0.25048 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.99964 0.25118 0.5 MULTIPLICITY = 2 ZZ= 40. 000 Zr1 :POS001: ATOM -1 POSITION = 0.99901 0.25135 0.5 MULTIPLICITY = 2 ZZ= 40.
[Wien] Suggestions on min_lapw
Dear Wien2k users, I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 0.0 1.0 #Atom1 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom2 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom3 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom4 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom5 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom6 Generated by pairhess I use the command min -j 'run_lapw -I -i 60 -fc 1.0 -p' When I do grep -e:ENE *mini [sghosh at hn1 test]$ grep :ENE *mini :ENE : ** TOTAL ENERGY IN Ry = -288687.38280985 :ENE : ** TOTAL ENERGY IN Ry = -288687.41040108 :ENE : ** TOTAL ENERGY IN Ry = -288687.41943015 :ENE : ** TOTAL ENERGY IN Ry = -288687.42006970 :ENE : ** TOTAL ENERGY IN Ry = -288687.42011457 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012436 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012600 [sghosh at hn1 test]$ grep -e:FGL001 *mini :FGL001: 1.ATOM-2.100400279 8.650799860 0.0 to tal forces :FGL001: 1.ATOM-3.539157150-2.589578575 0.0 to tal forces :FGL001: 1.ATOM-2.975663287-7.408831644 0.0 to tal forces :FGL001: 1.ATOM-2.989519694-7.864759847 0.0 to tal forces :FGL001: 1.ATOM-2.789756501-7.632878250 0.0 to tal forces :FGL001: 1.ATOM-2.884441945-7.466220972 0.0 to tal forces :FGL001: 1.ATOM-2.867121437-7.465560718 0.0 to tal forces [sghosh at hn1 test]$ When I do grep -e:FGL 002 *mini, I get [sghosh at hn1 test]$ grep -e:FGL002 *mini :FGL002: 2.ATOM 7.298862103 1.263431052 0.0 to tal forces :FGL002: 2.ATOM-0.719378435-3.922689218 0.0 to tal forces :FGL002: 2.ATOM-1.617735454-3.306867727 0.0 to tal forces :FGL002: 2.ATOM-0.443405007-2.853702503 0.0 to tal forces :FGL002: 2.ATOM-1.278253496-2.806126748 0.0 to tal forces :FGL002: 2.ATOM-1.547298721-3.142649361 0.0 to tal forces :FGL002: 2.ATOM-1.563464529-3.132732264 0.0 to tal forces [sghosh at hn1 test]$ At the end, I get the following message Summary of lapw2para: icn24 user=538.545wallclock=37914.4 icn25 user=559.584wallclock=37303 3.805u 3.444s 1:29.85 8.0% 0+0k 0+0io 0pf+0w lcore (21:51:57) 0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w mixer (21:51:57) 0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w :ENERGY convergence: 0 0 .0015 :CHARGE convergence: 0 0. .0002126 ec cc and fc_conv 1 1 1 stop mini(21:51:58) 0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w :WARNING: Step size reduced due to overlapping spheres -- check RMT * stop error Can anybody suggest what the problem is and how it can be sorted out? Thanks and regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/e21a9587/attachment-0001.htm
[Wien] Suggestions on min_lapw
:WARNING: Step size reduced due to overlapping spheres -- check RMT ?stop error Can anybody suggest what the problem is and how it can be sorted out? What could be the problem ? And how could you solve it ?? Please guess it. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Suggestions on min_lapw
Please read the notes on doing a minimization on the Wien2k web page. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On May 17, 2012 10:42 PM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: ** Dear Wien2k users, I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is ** ** PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 0.0 1.0 #Atom1 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom2 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom3 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom4 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom5 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom6 Generated by pairhess ** ** I use the command min ?j ?run_lapw ?I ?i 60 ?fc 1.0 ?p? ** ** When I do grep ?e:ENE *mini [sghosh at hn1 test]$ grep :ENE *mini :ENE : ** TOTAL ENERGY IN Ry = -288687.38280985 :ENE : ** TOTAL ENERGY IN Ry = -288687.41040108 :ENE : ** TOTAL ENERGY IN Ry = -288687.41943015 :ENE : ** TOTAL ENERGY IN Ry = -288687.42006970 :ENE : ** TOTAL ENERGY IN Ry = -288687.42011457 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012436 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012600 ** ** [sghosh at hn1 test]$ grep -e:FGL001 *mini :FGL001: 1.ATOM-2.100400279 8.650799860 0.0 to **tal** forces :FGL001: 1.ATOM-3.539157150-2.589578575 0.0 to **tal** forces :FGL001: 1.ATOM-2.975663287-7.408831644 0.0 to **tal** forces :FGL001: 1.ATOM-2.989519694-7.864759847 0.0 to **tal** forces :FGL001: 1.ATOM-2.789756501-7.632878250 0.0 to **tal** forces :FGL001: 1.ATOM-2.884441945-7.466220972 0.0 to **tal** forces :FGL001: 1.ATOM-2.867121437-7.465560718 0.0 to **tal** forces [sghosh at hn1 test]$ ** ** When I do grep ?e:FGL 002 *mini, I get [sghosh at hn1 test]$ grep -e:FGL002 *mini :FGL002: 2.ATOM 7.298862103 1.263431052 0.0 to **tal** forces :FGL002: 2.ATOM-0.719378435-3.922689218 0.0 to **tal** forces :FGL002: 2.ATOM-1.617735454-3.306867727 0.0 to **tal** forces :FGL002: 2.ATOM-0.443405007-2.853702503 0.0 to **tal** forces :FGL002: 2.ATOM-1.278253496-2.806126748 0.0 to **tal** forces :FGL002: 2.ATOM-1.547298721-3.142649361 0.0 to **tal** forces :FGL002: 2.ATOM-1.563464529-3.132732264 0.0 to **tal** forces [sghosh at hn1 test]$ ** ** At the end, I get the following message Summary of lapw2para: icn24 user=538.545wallclock=37914.4 icn25 user=559.584wallclock=37303 3.805u 3.444s 1:29.85 8.0% 0+0k 0+0io 0pf+0w lcore (21:51:57) 0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w* *** mixer (21:51:57) 0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w* *** :ENERGY convergence: 0 0 .0015 :CHARGE convergence: 0 0. .0002126 ec cc and fc_conv 1 1 1 ** ** stop mini(21:51:58) 0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w* *** :WARNING: Step size reduced due to overlapping spheres -- check RMT ** ** **? **stop error Can anybody suggest what the problem is and how it can be sorted out? ** ** ** ** Thanks and regards Suddhasattwa ** ** ** ** -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120517/28f15a26/attachment.htm
