:DIS are given as DIS : CHARGE DISTANCE ( 0.1572817 for atom 6 spin 2) 0.0350296 :DIS : CHARGE DISTANCE ( 0.1670837 for atom 6 spin 2) 0.0363429 :DIS : CHARGE DISTANCE ( 0.1545864 for atom 6 spin 2) 0.0349665 :DIS : CHARGE DISTANCE ( 0.1373922 for atom 6 spin 2) 0.0319180 :DIS : CHARGE DISTANCE ( 0.1425325 for atom 6 spin 2) 0.0321289 :DIS : CHARGE DISTANCE ( 0.1485072 for atom 6 spin 2) 0.0335427 :DIS : CHARGE DISTANCE ( 0.1433955 for atom 6 spin 2) 0.0344125 :DIS : CHARGE DISTANCE ( 0.1407935 for atom 6 spin 2) 0.0320243 :DIS : CHARGE DISTANCE ( 0.1454478 for atom 6 spin 2) 0.0334518 :DIS : CHARGE DISTANCE ( 0.1319306 for atom 6 spin 2) 0.0313744
:CTO are given as, (no. 1 atom is Cr while no. 2 atom is Ti) CTO001: CHARGE SPHERE 1 UP = 11.860038 DN = 9.567525 TOT = 21.427563 :CTO001: CHARGE SPHERE 1 UP = 11.859937 DN = 9.567462 TOT = 21.427399 :CTO001: CHARGE SPHERE 1 UP = 11.860541 DN = 9.566497 TOT = 21.427038 :CTO001: CHARGE SPHERE 1 UP = 11.859758 DN = 9.566336 TOT = 21.426093 :CTO001: CHARGE SPHERE 1 UP = 11.860790 DN = 9.565895 TOT = 21.426685 :CTO001: CHARGE SPHERE 1 UP = 11.862117 DN = 9.566049 TOT = 21.428166 :CTO001: CHARGE SPHERE 1 UP = 11.862900 DN = 9.565342 TOT = 21.428242 :CTO001: CHARGE SPHERE 1 UP = 11.862703 DN = 9.565181 TOT = 21.427884 :CTO001: CHARGE SPHERE 1 UP = 11.863477 DN = 9.564573 TOT = 21.428050 :CTO001: CHARGE SPHERE 1 UP = 11.863029 DN = 9.564003 TOT = 21.427032 :CTO002: CHARGE SPHERE 2 UP = 9.756607 DN = 9.427791 TOT = 19.184398 :CTO002: CHARGE SPHERE 2 UP = 9.755234 DN = 9.427344 TOT = 19.182578 :CTO002: CHARGE SPHERE 2 UP = 9.752719 DN = 9.430279 TOT = 19.182998 :CTO002: CHARGE SPHERE 2 UP = 9.752978 DN = 9.432136 TOT = 19.185114 :CTO002: CHARGE SPHERE 2 UP = 9.753789 DN = 9.432096 TOT = 19.185885 :CTO002: CHARGE SPHERE 2 UP = 9.753497 DN = 9.432193 TOT = 19.185690 :CTO002: CHARGE SPHERE 2 UP = 9.752188 DN = 9.432423 TOT = 19.184612 :CTO002: CHARGE SPHERE 2 UP = 9.752861 DN = 9.432110 TOT = 19.184971 :CTO002: CHARGE SPHERE 2 UP = 9.750602 DN = 9.433842 TOT = 19.184444 :CTO002: CHARGE SPHERE 2 UP = 9.750528 DN = 9.434130 TOT = 19.184658 :MMI are given as, (no. 1 atom is Cr while no. 2 atom is Ti) MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29251 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29248 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29404 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29342 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29490 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29607 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29756 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29752 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29890 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.29903 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32882 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32789 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32244 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32084 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32169 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32130 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31976 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.32075 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31676 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.31640 On Thu, 20 Jan 2022 at 23:29, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Your :ENE is also not well converged yet ! You need a couple of more > iterations. > > What does :DIS, :CTOxxx, .... > > What does :MMIxxx ? Is the moment of the magnetic atom stable ? > Am 20.01.2022 um 18:39 schrieb shamik chakrabarti: > > Dear Prof. Blaha, > > All the other quantities viz.,:ENE :MMT :MMI, :FER are > converged and STABLE. I am giving the ENE for 10 iterations as below; > --- ENE ----------- > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99630350 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99686938 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99712339 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99644882 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99557726 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99714246 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99665505 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99546379 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99403157 > :ENE : ********** TOTAL ENERGY IN Ry = -35538.99433472 > > Do you think a larger TEMP parameter may help? > > with regards, > > On Thu, 20 Jan 2022 at 22:33, Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> Nobody can help you for this specific case without running it themself, >> and all "general guidlines" were given. >> >> There are always some cases, where it could be difficult to reach better >> convergence. >> >> Eventually a better k-mesh or larger TEMP parameter can help. >> >> Are other quantities converged and STABLE (:ENE :MMT :MMI, :FER ?) >> Am 20.01.2022 um 12:13 schrieb shamik chakrabarti: >> >> Dear Prof. Tran, >> >> With alpha=0.05 we are getting maximum >> convergence up to 0.01, however, if I switch alpha=0.25 we are again >> getting back to the cc of 0.1. My query is, should we consider that a >> maximum charge convergence of 0.1 to 0.01 is actually achievable with full >> hybrid? we are getting electrochemical voltage well-matched with the >> experient with cc 0.1 to 0.01. However, whether DOS will be reliable? >> >> Looking forward to your advice. >> >> with regards, >> >> >> >> On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti < >> shamik15041...@gmail.com> wrote: >> >>> Dear Prof. Tran, >>> >>> I have started the simulation by following your advice. >>> >>> with regards, >>> >>> On Tue, 18 Jan 2022 at 02:06, Tran, Fabien <fabien.t...@tuwien.ac.at> >>> wrote: >>> >>>> Actually, it is better to start the calculation with alpha=0.05 just >>>> after a PBE calculation: >>>> 1) PBE calculation >>>> 2) save_lapw PBE >>>> 3) init_hf_lapw (choose alpha=0.05 in case.inhf) >>>> 4) run_lapw -hf ... >>>> >>>> ________________________________________ >>>> From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of >>>> shamik chakrabarti <shamik15041...@gmail.com> >>>> Sent: Monday, January 17, 2022 12:36 PM >>>> To: A Mailing list for WIEN2k users >>>> Subject: [Wien] Converging full hybrid calculation >>>> >>>> Dear All, >>>> For converging full hybrid calculation I have done the >>>> following; >>>> >>>> (1) Initially the simulation was running with alpha=0.25. As this >>>> parameter is not leading to the convergence, I have stopped it. >>>> (2) I have executed clean_lapw to remove case.vectorhf from earlier >>>> calculation >>>> (3) Set alpha=0.05 & started the simulation >>>> >>>> Although I have reached the energy convergence criteria 0.0001, the >>>> charge convergence is oscillating around 0.01. Should I decrease alpha, >>>> even more, to get the charge convergence & eventually get back to >>>> alpha=0.25 at the end after getting the required convergence? >>>> >>>> with regards, >>>> [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif] >>>> >>>> >>>> -- >>>> Dr. Shamik Chakrabarti >>>> Research Fellow >>>> Department of Physics >>>> Indian Institute of Technology Patna >>>> Bihta-801103 >>>> Patna >>>> Bihar, India >>>> _______________________________________________ >>>> 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 >>>> >>> >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> _______________________________________________ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> ------------------------------------------------------------------------- >> >> _______________________________________________ >> 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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