Re: [Wien] Semi core band-ranges too large while finding best Rmt*Kmax
I’m sorry, I forgot to tell that I’m considering beta-Ga2O3 and not alpha-Ga2O3. In the .scf1 file I have a warning: :WAR : 1 EIGENVALUES BELOW THE ENERGY -14.0 I didn’t change the value of Emin in the .in1 file, so I used the default -14 Ry as you did. Should I lower it in order to make the warning disappear? OK, I can confirm your observation for beta-Ga2O3. Starting from the cif, and using this sequence of commands: cif2struct start.cif cp start.struct beta-Ga2O3.struct x sgroup cp beta-Ga2O3.struct_sgroup beta-Ga2O3.struct setrmt -r 5 beta-Ga2O3 cp beta-Ga2O3.struct_setrmt beta-Ga2O3.struct init -b -ecut -11 -numk 500 -rkmax 6 run_lapw -cc 0.001 save_lapw -a rkm6 (change RKM from 6 to 9) run_lapw -cc 0.001 it gives this error in the first iteration: LAPW1 END LAPW2: semicore band-ranges too large There are 'eigenvalues below...' errors in case.scf1. Emin has to be lowered -40 Ry (!) in order to get rid of those: K= 0.1 0.12500 0.01 MATRIX SIZE 2425 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -36.7224567 -29.1674472 -17.3058655 -14.2200370 -10.0319827 -10.0319804 -10.0213123 -10.0213070 -6.4133083 -6.4131634 -6.4131632 -6.4129289 -6.4087933 -6.4087569 -6.4033183 -6.4033066 -6.4007536 -6.4007390 -6.3990601 -6.3983440 But even then the band range error is still there: Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -39.990042 -24.394804 2. The problem persists if you start from a reinitialization (avoiding the previous convergence with smaller RKM, but having Emin=-40 right away): K= 0.05000 0.12500 0.050001 :RKM : MATRIX SIZE 2425LOs: 102 RKM= 9.00 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG1: -24.7321870 -17.8379385 -9.8935838 -9.8935771 -9.8927672 :EIG6: -9.8927595 -7.7404445 -6.2892525 -6.2748230 -6.2748075 There are still 4 Ga-3s states around -9.9 Ry. The two spurious deep states at -24 and -17 Ry are ghost bands. They probably appear because for the small spheres you have here (RMT-O = 1.55) a RKM of 9 is *very* large. Quick fixes (no time for a full analysis...): * either avoid the Ga-3s as valence at all (-ecut -8) * don't go to that high RKM in your convergence testing. For a RMT=1.55, a RKM=9 corresponds to RKM=12.8 (!) for RMT=2.2, or RKM=14.5 for RMT=2.5 . When you use RKM=6, you have already a very good basis set for these small RMT. Stefaan ___ 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] Semi core band-ranges too large while finding best Rmt*Kmax
>> While trying to find the best Rmt*Kmax value for Ga2O3 following the >> procedure done by S. Cottenier in this document >> "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my >> simulation stops with the following error >> >> LAPW2: semicore band-ranges too large >> >> when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.01. >> >> Looking into the .error files, I get >> >> 'LAPW2' - semicore band-ranges too large, ghostbands ? >> >> The .scf1 output gives me the following values for the energies > >> :E0_0001: E( 0)= -10.0138 E(BOTTOM)= -10.065 E(TOP)= -9.963 2 > >> and the .scf2 output gives me this warning >> >> :WARN :BAN1: 1 -13.912696 -10.003657 2. > > > Something must be seriously wrong. I just verified this (assuming you are > dealing with alpha-Ga2O3), and find > > band 1 -9.9374299021 -9.9374142074 0.20D+01 > > There are 4 of these bands (Ga-3s). The next set of bands is well separated > from this (Ga-3p): > > band 5 -6.3191843659 -6.3191504344 0.20D+01 > > RMTs were 1.80 (Ga) and 1.63 (O). > > Did you perhaps have 'eigenvalues below ...' errors? Did you inherit a value > of Emin from a previous calculation, that was too high for Ga-3s? (I used -14 > Ry, last line of case.in1, first value). > > Mind also that there is probably no reason to include the Ga-3s as valence > states (that requires -ecut -11). By -ecut -8 you have them as core states, > and their band range will be zero by construction. I’m sorry, I forgot to tell that I’m considering beta-Ga2O3 and not alpha-Ga2O3. In the .scf1 file I have a warning: :WAR : 1 EIGENVALUES BELOW THE ENERGY -14.0 I didn’t change the value of Emin in the .in1 file, so I used the default -14 Ry as you did. Should I lower it in order to make the warning disappear? About the -ecut, I saw that using -8 it would give me no leakage warnings but for the 3s band I would get 0.9989 in q/sphere, so I used -11 in order to have as valence states all the orbitals with q/sphere different than 1. Their band range will be zero because the leakage is so low, and that’s why there’s no need to consider them as valence bands? Thank you very much. ___ 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] Semi core band-ranges too large while finding best Rmt*Kmax
While trying to find the best Rmt*Kmax value for Ga2O3 following the procedure done by S. Cottenier in this document "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my simulation stops with the following error LAPW2: semicore band-ranges too large when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.01. Looking into the .error files, I get 'LAPW2' - semicore band-ranges too large, ghostbands ? The .scf1 output gives me the following values for the energies :E0_0001: E( 0)= -10.0138 E(BOTTOM)= -10.065 E(TOP)= -9.963 2 and the .scf2 output gives me this warning :WARN :BAN1: 1 -13.912696 -10.003657 2. Something must be seriously wrong. I just verified this (assuming you are dealing with alpha-Ga2O3), and find band 1 -9.9374299021 -9.9374142074 0.20D+01 There are 4 of these bands (Ga-3s). The next set of bands is well separated from this (Ga-3p): band 5 -6.3191843659 -6.3191504344 0.20D+01 RMTs were 1.80 (Ga) and 1.63 (O). Did you perhaps have 'eigenvalues below ...' errors? Did you inherit a value of Emin from a previous calculation, that was too high for Ga-3s? (I used -14 Ry, last line of case.in1, first value). Mind also that there is probably no reason to include the Ga-3s as valence states (that requires -ecut -11). By -ecut -8 you have them as core states, and their band range will be zero by construction. Stefaan ___ 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] Semi core band-ranges too large while finding best Rmt*Kmax
Dear Sirs, While trying to find the best Rmt*Kmax value for Ga2O3 following the procedure done by S. Cottenier in this document "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my simulation stops with the following error LAPW2: semicore band-ranges too large when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.01. Looking into the .error files, I get 'LAPW2' - semicore band-ranges too large, ghostbands ? The .scf1 output gives me the following values for the energies ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 :e__0001: OVERALL ENERGY PARAMETER IS0.1930 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)=0.1930 APW+lo :E0_0001: E( 0)= -10.0138 E(BOTTOM)= -10.065 E(TOP)= -9.963 2 3 153 LOCAL ORBITAL :E1_0001: E( 1)=0.1930 APW+lo :E1_0001: E( 1)= -6.4077 E(BOTTOM)= -6.516 E(TOP)= -6.300 1 2 138 LOCAL ORBITAL :E2_0001: E( 2)= -0.5997 E(BOTTOM)= -0.987 E(TOP)= -0.212 0 1 145 APW+lo :E2_0001: E( 2)=0.5930 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0003: OVERALL ENERGY PARAMETER IS0.1930 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6691 E(BOTTOM)= -2.066 E(TOP)=0.728 1 2 241 APW+lo :E0_0003: E( 0)=0.5930 LOCAL ORBITAL :E1_0003: E( 1)=0.1930 APW+lo and the .scf2 output gives me this warning :WARN :BAN1: 1 -13.912696 -10.003657 2. The energy values in .scf1 for the APW+lo and for the LO in all orbitals are very far apart, so I suppose the problem isn’t here. My RMT values are set by setrmt_lapw using a 3% reduction, which gives 1.75 for Ga and 1.59 for O, so I think they are not very different from one another. I know that Rmt*Kmax = 9.0 is very high, but when comparing the :ENE and :EFG values from Rmt*Kmax = 8.5 to Rmt*Kmax = 8.0, I get differences of 0.01 in :ENE and 0.02 in :EFG, which are a little bit higher than I wanted to, so I would like to try bigger Rmt*Kmax values to see if I get smaller differences. Is there a way to solve this error and do the calculation using this value of Rmt*Kmax or is this value too high for this structure and thus I’m not supposed to go this high? I suppose the error might disappear if I reduce the RMT’s manually (or use and equal value for both atoms), but shouldn’t I use the values given by setrmt_lapw since in this case they are not that far apart? If reducing RMT’s solves the problem, what’s the best procedure for doing calculations: using the best Rmt*Kmax value allowed for the RMT’s given by setrmt_lapw or setting RMT’s manually until we can find the value of Rmt*Kmax which results in a better convergence? Thank you very much in advance for your help. Best regards, Marcelo ___ 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
