Re: [Wien] Question about TiC / -ec and -cc
Dear Peter Blaha and Laurence Marks, Thank you both for your help and guidance. Best regards, Hülya Gürçay Peter Blaha , 27 Ara 2022 Sal, 17:38 tarihinde şunu yazdı: > Just one additional note: > The convergence criteria depend a bit on two things: > > 1) What accuracy you like. Eg. or a magnetic moment with 3 digits after > the comma, a very good -cc is necessary. Just for a DOS neither -ec nor > -cc need to be particular small. > > 2) What systems you calculate. Small systems with light elements and > maybe insulating can be converged VERy well and in order to find a > minimum of a soft material -ec 0.01 might be necessary. On the other > hand, a hard material and in particular heavier elements and larger > (metallic) unit cells, -ec 0.0001 could be the limit which is reachable > (and necessary). Similar arguments hold for -cc .... > > Am 27.12.2022 um 10:49 schrieb Hülya Gürçay: > >Dear Wien2k users , > > > > I'm a beginner at WIEN2k, a graduate student in physics. > > > > I watched Peter Blaha's TiC sample video. In the video, energy > > convergence is selected in scf calculations and its value is 0.0001 , > > charge convergence is selected in the user manual and its value is > 0.0001 . > > > > My first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.1* in > > optimize.job file? > > > > My second question; In scf calculations should I choose both -ec and -cc? > > > > My third question; Should I use the same -ec -cc values in the > > optimization and scf calculations? > > > > Thanks in advance > > > > Best regards, > > Hülya Gürçay > > > > > > ___ > > 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 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.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 > ___ 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] Convergence Problem
Dear Prof. Dr. Blaha and WIEN2k users, I've been using Wien2k since 4 months. I am a physics master's student, calculating the magnetic and thermoelectric properties of quaternary Heusler compounds. I have a question, Energy and charge converged with PBEsol but not with PBEsol-mbj potential . Xc potential : PBEsol - mbj cc: 0.0001 ec: 0.1 kmesh:20,20,20 Below I am sharing the results got after 100, 150 and 200 iterations. cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go) :ENERGY convergence: 0 0.1 .000101805000 :CHARGE convergence: 0 0.0001 .0079100 > energy in SCF NOT CONVERGED > stop cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go) :ENERGY convergence: 1 0.1 .06895000 :CHARGE convergence: 0 0.0001 .0032008 > charge in SCF NOT CONVERGED > stop cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go) :ENERGY convergence: 1 0.1 .0279 :CHARGE convergence: 0 0.0001 .0021041 > charge in SCF NOT CONVERGED > stop What should I do to get convergence? Please give your valuable suggestions BestRegards, Hülya ___ 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] Convergence Problem
Dear Prof. Dr. Blaha and Prof. Dr. Marks, Thank you for your valuable solutions, I'm using WIEN2k 21 version, In 200 iterations, Grep :GAP case.scf, it is all 0 value. in inm_tau file; 0.40mixing FACTOR for BROYD/PRATT scheme grep :DIS values are oscillating as you can see below it's graph. [image: image.png] I tried 0.20 and 0.10 for mixing FACTOR for BROYD/PRATT scheme With 0.20; cycle 200 (Tue Apr 25 23:32:15 +03 2023) (1/98 to go) :ENERGY convergence: 1 0.1 .0220 :CHARGE convergence: 0 0.0001 .0017906 > charge in SCF NOT CONVERGED > stop [image: image.png] With 0.1; cycle 200 (Tue Apr 25 23:26:47 +03 2023) (1/98 to go) :ENERGY convergence: 1 0.1 .0347 :CHARGE convergence: 0 0.0001 .0042401 > charge in SCF NOT CONVERGED > stop [image: image.png] You can find below my mBJ calculation steps that i've done , is there any mistakes in my calculation steps? 1. I've made scf calculations with exchange correlation pot. PBEsol and it converged for ec:0.1 and cc:0.0001 parameters 2. I have created a new directory called scf_mbj and copied the directory where the scf files located this directory. 3. I used these commands respectively ; 4. init_mbj 5. runsp_lapw -i 1 -NI 6. save_lapw PBEsol 7. init_mbj_lapw 8. I choose 1, mBJ (for bulk solids) 9. I choose 0, original mBJ 10. runsp_lapw -i 200 -cc 0.0001 -ec 0.1 Your suggestions are valuable for me , Thanks in advance Laurence Marks , 25 Nis 2023 Sal, 12:39 tarihinde şunu yazdı: > In addition to what Peter said: > > * Please read carefully > > http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf > > * Why are you trying to converge ee to 0.1? This may be too small to > be useful. > > * The most common reason for convergence problems is a bad problem, for > instance RMTs too small, confused au for Angstroms. > > * What version are you using? With a recent one did you uncomment "STIFF"? > > * Check-mixing is much more useful than what you provided. > > -- > Professor Laurence Marks (Laurie) > 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 > > On Tue, Apr 25, 2023, 04:23 Peter Blaha wrote: > >> Please check the relevant quantity. For a mbj calculation this is usually >> the gap. >> >> grep :GAP case.scf >> >> Is it converged and stable ? >> >> Also monitor :DIS how it changes (smooth or with jumps or with >> long-term slow oszillations?), which may give further hints. >> >> mBJ calculations sometimes converge quite difficult, because the kinetic >> energy density (tausum) is mixed separately using PRATT and the density >> mixing (using MSR1) may be confused because it does not know about the >> tausum. In addition there is a "3rd mixing" in lapw0 (potential mixing, >> which depends on the "greed" of the last cycle - which cannot be changed by >> an input) >> >> Sometimes it helps to: >> >> i) change the mixing factor in case.inm_tau ( even larger when >> convergence is slow but smooth, smaller when oszillating !) >> >> ii) change for a couple of iterations (maybe 20) to PRATT in case.inm, >> then continue again with MSR1 >> >> >> Am 25.04.2023 um 11:01 schrieb Hülya Gürçay: >> >> Dear Prof. Dr. Blaha and WIEN2k users, >> >> I've been using Wien2k since 4 months. I am a physics master's student, >> calculating the magnetic and thermoelectric properties of quaternary >> Heusler compounds. I have a question, >> >> Energy and charge converged with PBEsol but not with PBEsol-mbj potential >> . >> >> Xc potential : PBEsol - mbj >> cc: 0.0001 >> ec: 0.1 >> kmesh:20,20,20 >> >> Below I am sharing the results got after 100, 150 and 200 iterations. >> >> cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go) >> :ENERGY convergence: 0 0.1 .000101805000 >> :CHARGE convergence: 0 0.0001 .0079100 >> > energy in SCF NOT CONVERGED >> > stop >> >> cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go) >> :ENERGY convergence: 1 0.1 .06895000 >> :CHARGE convergence: 0 0.0001 .0032008 >> > charge in SCF NOT CONVERGED >> > stop >> >> cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go) >> :ENERGY convergence: 1 0.1 .0279 >> :CHARGE convergence: 0 0.0001 .0021041 >> &g
[Wien] Difference in DOS and BAND graphics
Dear WIEN2k users, I made optimisation for MnVZrP , i found the equilibrium lattice parameter 6.07 A, I used this lattice parameter in SCF calculation, I copied this SCF file to a new folder and plotted Band and DOS graphs through the interface. In the band graph, there is a gap in the spin down channel and the material is semi-metal, while in the DOS graph, metal appears in both the spin up and spin down channels. I both plotted in eV and Ry units, How can i fix this incompatibility? XC: GGA-PBE K points: 20,20,20 Rkmax:8; Lmax:12, Cc: 0.0001; Ec:0.1 This material has been calculated before with different code , here https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g Sincerely, Hülya ___ 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] Difference in DOS and BAND graphics
Dear Prof. Dr. Peter Blaha, in case.scf file; :GAP (global) :0.0Ry = 0.0 eV (metal) :GAP (this spin):0.0Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00011: 11 -1.101467 -1.101123 1. :BAN00012: 12 -0.0705260.009478 1. :BAN00013: 130.3704430.551507 1. :BAN00014: 140.4562290.563318 1. :BAN00015: 150.4841080.563318 1. :BAN00016: 160.5814680.737374 1. :BAN00017: 170.6163860.737374 1. :BAN00018: 180.6972210.763196 1. :BAN00019: 190.7404340.802125 1. :BAN00020: 200.7513270.811238 1. :BAN00021: 210.8164490.919080 0.02868010 :BAN00022: 220.8707360.932019 0. :BAN00023: 230.8736280.936869 0. :BAN00024: 240.9258320.986489 0. :BAN00025: 250.9448191.002780 0. :BAN00026: 260.9705381.031454 0. Energy to separate low and high energystates:0.32044 Thanks in advance Hülya Gürçay Peter Blaha , 21 Haz 2023 Çar, 11:12 tarihinde şunu yazdı: > Hard to say what goes wrong. Maybe the k-mesh for the bandstructure does > not catch the metallic bands, or > > you sed the qtl-file from the band-k-mesh instead of the full scf-grid ? > > Anyway, check directly the case.scf file. The label is not called :BAND > but :BAN; to see if it is a metal or an insulator you can also check if > there is a :GAP line (only with TETRA). > > > Am 21.06.2023 um 06:18 schrieb Hülya Gürçay: > > Dear WIEN2k users, > > I made optimisation for MnVZrP , i found the equilibrium lattice > parameter 6.07 A, > I used this lattice parameter in SCF calculation, > I copied this SCF file to a new folder and plotted Band and DOS graphs > through the interface. > In the band graph, there is a gap in the spin down channel and the > material is semi-metal, while in the DOS graph, metal appears in both the > spin up and spin down channels. > I both plotted in eV and Ry units, > > How can i fix this incompatibility? > > XC: GGA-PBE > K points: 20,20,20 > Rkmax:8; Lmax:12, > Cc: 0.0001; Ec:0.1 > > This material has been calculated before with different code , here > https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g > > Sincerely, > Hülya > > ___ > 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 > ___ 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] Difference in DOS and BAND graphics
Dear Prof. Dr. Blaha I checked gap with TETRA, There is a small gap of about 0.03 eV below the Fermi energy level, Sincerely Hülya Gürçay Hülya Gürçay , 21 Haz 2023 Çar, 11:48 tarihinde şunu yazdı: > Dear Prof. Dr. Peter Blaha, > > in case.scf file; > > :GAP (global) :0.0Ry = 0.0 eV (metal) > :GAP (this spin):0.0Ry = 0.0 eV (metal) > Bandranges (emin - emax) and occupancy: > :BAN00011: 11 -1.101467 -1.101123 1. > :BAN00012: 12 -0.0705260.009478 1. > :BAN00013: 130.3704430.551507 1. > :BAN00014: 140.4562290.563318 1. > :BAN00015: 150.4841080.563318 1. > :BAN00016: 160.5814680.737374 1. > :BAN00017: 170.6163860.737374 1. > :BAN00018: 180.6972210.763196 1. > :BAN00019: 190.7404340.802125 1. > :BAN00020: 200.7513270.811238 1. > :BAN00021: 210.8164490.919080 0.02868010 > :BAN00022: 220.8707360.932019 0. > :BAN00023: 230.8736280.936869 0. > :BAN00024: 240.9258320.986489 0. > :BAN00025: 250.9448191.002780 0. > :BAN00026: 260.9705381.031454 0. > Energy to separate low and high energystates:0.32044 > > Thanks in advance > Hülya Gürçay > > Peter Blaha , 21 Haz 2023 Çar, 11:12 tarihinde > şunu yazdı: > >> Hard to say what goes wrong. Maybe the k-mesh for the bandstructure does >> not catch the metallic bands, or >> >> you sed the qtl-file from the band-k-mesh instead of the full scf-grid ? >> >> Anyway, check directly the case.scf file. The label is not called :BAND >> but :BAN; to see if it is a metal or an insulator you can also check if >> there is a :GAP line (only with TETRA). >> >> >> Am 21.06.2023 um 06:18 schrieb Hülya Gürçay: >> >> Dear WIEN2k users, >> >> I made optimisation for MnVZrP , i found the equilibrium lattice >> parameter 6.07 A, >> I used this lattice parameter in SCF calculation, >> I copied this SCF file to a new folder and plotted Band and DOS graphs >> through the interface. >> In the band graph, there is a gap in the spin down channel and the >> material is semi-metal, while in the DOS graph, metal appears in both the >> spin up and spin down channels. >> I both plotted in eV and Ry units, >> >> How can i fix this incompatibility? >> >> XC: GGA-PBE >> K points: 20,20,20 >> Rkmax:8; Lmax:12, >> Cc: 0.0001; Ec:0.1 >> >> This material has been calculated before with different code , here >> https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g >> >> Sincerely, >> Hülya >> >> ___ >> 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 >> > ___ 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] Question about TiC / -ec and -cc
Dear Wien2k users , I'm a beginner at WIEN2k, a graduate student in physics. I watched Peter Blaha's TiC sample video. In the video, energy convergence is selected in scf calculations and its value is 0.0001 , charge convergence is selected in the user manual and its value is 0.0001 . My first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.1* in optimize.job file? My second question; In scf calculations should I choose both -ec and -cc? My third question; Should I use the same -ec -cc values in the optimization and scf calculations? Thanks in advance Best regards, Hülya Gürçay ___ 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
