Re: [Wien] Error in 2nd iteration
Dear Prof. Blaha & all, I may have solved the problem by following the FAQ on the wien2k website. I have reduced the mixing parameter to 0.05 & have changed the scheme to PRATT. It has already run for 3 cycles without showing any error. As advised in FAQ I will change the scheme to MSEC1 after a few iterations to reach the final convergence. with regards, On Sat, 20 Mar 2021 at 23:29, shamik chakrabarti wrote: > Dear Prof. Blaha, > > I was trying to simulate the voltage for the reaction > LiCrTiO4 to Li2CrTiO4. I did GGA+U (with U for both Cr & Ti). However, I > did not achieve the desired voltage. The voltage is coming out to be ~1 V > using GGA+U while the experimental value is 1.4-1.5 V. In this regard what > is your advice? > > I am also curious to know why you advised that this is not a B3LYP problem? > > Looking forward to your esteemed suggestions. > > with regards > > On Sat, 20 Mar 2021 at 22:19, Peter Blaha > wrote: > >> I checked the files you sent in the large emails. >> >> This is NOT a B3LYB calculation (I was curious anyway because of the >> large cell) >> >> The scf1up file shows; >> >> LDA+U potential added for atom type 9 L= 2 spin up >> and all other TM atoms. >> >> So what are you really doing ?? >> >> Did you run a normal GGA calculation first ?? >> >> Am 20.03.2021 um 12:20 schrieb shamik chakrabarti: >> >> Dear Wien2k users, >> >> I am running a simulation on a compound (str file attached) with B3LYP. >> It shows error (as given below) at the 2nd cycle of the iteration >> 'SELECT' - no energy limits found for atom 10 L= 0 >> >> 'SELECT' - E-bottom -1.47145 E-top -200.0 >> >> I am attaching the struct file herewith this mail. >> >> Looking forward to your reply. >> >> with regards >> -- >> >> >> >> -- >> 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 > -- 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
Re: [Wien] Error in 2nd iteration
20.03.2021 20:49, Peter Blaha пишет: I checked the files you sent in the large emails. ... Did you run a normal GGA calculation first ?? GGA with 10kp in FBZ does not show any error for three iterations in my computer. So, yes: give us the details with which we can repeat the error. Best wishes Lyudmila Dobysheva Am 20.03.2021 um 12:20 schrieb shamik chakrabarti: I am running a simulation on a compound (str file attached) with B3LYP. It shows error (as given below) at the 2nd cycle of the iteration 'SELECT' - no energy limits found for atom 10 L= 0 'SELECT' - E-bottom -1.47145 E-top -200.0 I am attaching the struct file herewith this mail. -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 in 2nd iteration
I checked the files you sent in the large emails. This is NOT a B3LYB calculation (I was curious anyway because of the large cell) The scf1up file shows; LDA+U potential added for atom type 9 L= 2 spin up and all other TM atoms. So what are you really doing ?? Did you run a normal GGA calculation first ?? Am 20.03.2021 um 12:20 schrieb shamik chakrabarti: Dear Wien2k users, I am running a simulation on a compound (str file attached) with B3LYP. It shows error (as given below) at the 2nd cycle of the iteration 'SELECT' - no energy limits found for atom 10 L= 0 'SELECT' - E-bottom -1.47145 E-top -200.0 I am attaching the struct file herewith this mail. Looking forward to your reply. with regards -- -- 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 -- --- 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
Re: [Wien] Error in 2nd iteration
I doubt that anyone can give you a sensible answer without more information, for instance kmesh, RKMAX, sp or not, AFM or FM. which W2k version, is it B3LYP GGA or hybrid? Addendum. This looks like a slightly disordered spinel. Why P1, almost certainly that is wrong. On Sat, Mar 20, 2021 at 6:20 AM shamik chakrabarti wrote: > Dear Wien2k users, > > I am running a simulation on a compound (str file attached) with B3LYP. It > shows error (as given below) at the 2nd cycle of the iteration > 'SELECT' - no energy limits found for atom 10 L= 0 > > 'SELECT' - E-bottom -1.47145 E-top -200.0 > > I am attaching the struct file herewith this mail. > > Looking forward to your reply. > > with regards > -- > > > > -- > 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 > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-pM85qyjOvjQyv-JLx30t1biZW7IQiBq-Pl5Da4fAQY67NRmquFpiw9w1Uv76z4wgF7eA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-pM85qyjOvjQyv-JLx30t1biZW7IQiBq-Pl5Da4fAQY67NRmquFpiw9w1Uv76wmAuqQWw$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi ___ 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
