Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO
Reducing the greed (what you called mixing parameter) is normally not appropriate. --- 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 Dec 7, 2013 4:02 AM, "bac...@th.physik.uni-frankfurt.de" < bac...@th.physik.uni-frankfurt.de> wrote: > Thanks for the suggestion and sorry for my late reply. I did some testing > and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't > converge. The history: > > Ba RMT: 2.6 > QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1 > > Ba RMT: 2.5 > QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM=1 L= 1 > > Ba RMT: 2.45 > QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM=1 L= 1 > > Ba RMT: 2.40 > QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM=1 L= 1 > > Ba RMT: 2.35 > QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1 > > Ba RMT: 2.30 > QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1 > > Ba RMT: 2.25 > QTL-B VALUE .EQ.9.88892 in Band of energy 2.47584 ATOM= 1 L= 1 > > Ba RMT: 2.20 > QTL-B VALUE .EQ.8.89660 in Band of energy 2.46962 ATOM=2 L= 2 > > Fe RMT: 2.20 > QTL-B VALUE .EQ.8.39376 in Band of energy2.48031 ATOM= 1 L= > 1 > > Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L > > I think it should be fine now, thanks. Is there a way to speed up the > step-wise reduction of the sphere radius? Maybe by reducing the mixing > parameter? Currently it's 0.2. > > > > > a) Please, do NOT fiddle around with the sphere sizes (with one > > exeption, see below). > > > > b) use setrmt and use the recommended spheres, except for Ba. Reduce > > the Ba sphere to 2.2 or even 2.0. > > > > c) A message like that is NOT a problem (at least not in general). > > >> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 > > > > In particular for small spheres (P) it can easily happen and is intended > > as the mean value of (E-top+E-bottom)/2 might not be a good > approximation. > > > > d) If I understand you correctly, your original problems were: > > >>QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= > > 1 L= 1 > > > > So they happened at a very high energy (thus are not important for the > > scf-cycle) for atom 1 (Ba) and l=1. > > So first check if you really want the DOS up to such high E-values > > (otherwise you may restrict EMAX in case.in1)?? > > Then, the problem occurs with atom 1, l=1, so definitely you have to > > change something for atom 1, (and not for P, which is atom 3). > > > > Atom 1 is Ba, and by default it has quite a large RMT. I suppose this > > lead to these problems and therefore my recommendation to reduce the Ba > > sphere. > > > > If the problems persist after reduction of the Ba sphere, please report > > the E-parameters of Ba (case.scf1 and again the error message). > > Eventually, you have to set the second line of Ba, l=1 to a higher value > > since it is too close to the Ba-p "lo"-line in case.in1. > > > > > > On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote: > >> Dear Ladies and Gentlemen, > >> > >> I'm currently trying to perform a calculation with Wien2K v11 for the > >> two > >> systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large > >> QTL-Values in both of them. The calculation converges fine, but as soon > >> as > >> I calculate partial charges (lapw2 -qtl), which I need for Projectors on > >> the Fe orbitals, these errors appear. > >> > >> I proceed in the following way (example for BaFe2P2): > >> > >> -set up the .struct file (see below) > >> -initialize Wien2K with default values by runnin init_lapw > >> -run_lapw -p -ec 0.1 -cc 0.1 > >> > >> This converges without problems, but in the case.scf1 file I get: > >> > >>> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P > >>> :e__0003: OVERALL ENERGY PARAMETER IS0.4526 > >>> OVERALL BASIS SET ON ATOM IS LAPW > >>> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 > >> > >> The upper energy limit is not found. > >> > >> -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get: > >> > >>>QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 > >>> L= 1 > >>> Check for ghostbands or EIGENVALUES BELOW XX messages > >>> Adjust your Energy-parameters for this ATOM and L (or use -in1new > >> switch), check RMTs !!! > >>> NBAND in QTL-file: 77 > >> > >> or also this message, when I fiddle around with RMT radii (see below for > >> what I tried) > >> > >> > >>> > >>>QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= > >>> 0 > >>> Check for ghostbands or EIGENVALUES BELOW XX messages >
Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO
Thanks for the suggestion and sorry for my late reply. I did some testing and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't converge. The history: Ba RMT: 2.6 QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1 Ba RMT: 2.5 QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM=1 L= 1 Ba RMT: 2.45 QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM=1 L= 1 Ba RMT: 2.40 QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM=1 L= 1 Ba RMT: 2.35 QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1 Ba RMT: 2.30 QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1 Ba RMT: 2.25 QTL-B VALUE .EQ.9.88892 in Band of energy 2.47584 ATOM= 1 L= 1 Ba RMT: 2.20 QTL-B VALUE .EQ.8.89660 in Band of energy 2.46962 ATOM=2 L= 2 Fe RMT: 2.20 QTL-B VALUE .EQ.8.39376 in Band of energy2.48031 ATOM= 1 L= 1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L I think it should be fine now, thanks. Is there a way to speed up the step-wise reduction of the sphere radius? Maybe by reducing the mixing parameter? Currently it's 0.2. > a) Please, do NOT fiddle around with the sphere sizes (with one > exeption, see below). > > b) use setrmt and use the recommended spheres, except for Ba. Reduce > the Ba sphere to 2.2 or even 2.0. > > c) A message like that is NOT a problem (at least not in general). > >> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 > > In particular for small spheres (P) it can easily happen and is intended > as the mean value of (E-top+E-bottom)/2 might not be a good approximation. > > d) If I understand you correctly, your original problems were: > >>QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= > 1 L= 1 > > So they happened at a very high energy (thus are not important for the > scf-cycle) for atom 1 (Ba) and l=1. > So first check if you really want the DOS up to such high E-values > (otherwise you may restrict EMAX in case.in1)?? > Then, the problem occurs with atom 1, l=1, so definitely you have to > change something for atom 1, (and not for P, which is atom 3). > > Atom 1 is Ba, and by default it has quite a large RMT. I suppose this > lead to these problems and therefore my recommendation to reduce the Ba > sphere. > > If the problems persist after reduction of the Ba sphere, please report > the E-parameters of Ba (case.scf1 and again the error message). > Eventually, you have to set the second line of Ba, l=1 to a higher value > since it is too close to the Ba-p "lo"-line in case.in1. > > > On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote: >> Dear Ladies and Gentlemen, >> >> I'm currently trying to perform a calculation with Wien2K v11 for the >> two >> systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large >> QTL-Values in both of them. The calculation converges fine, but as soon >> as >> I calculate partial charges (lapw2 -qtl), which I need for Projectors on >> the Fe orbitals, these errors appear. >> >> I proceed in the following way (example for BaFe2P2): >> >> -set up the .struct file (see below) >> -initialize Wien2K with default values by runnin init_lapw >> -run_lapw -p -ec 0.1 -cc 0.1 >> >> This converges without problems, but in the case.scf1 file I get: >> >>> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P >>> :e__0003: OVERALL ENERGY PARAMETER IS0.4526 >>> OVERALL BASIS SET ON ATOM IS LAPW >>> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 >> >> The upper energy limit is not found. >> >> -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get: >> >>>QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 >>> L= 1 >>> Check for ghostbands or EIGENVALUES BELOW XX messages >>> Adjust your Energy-parameters for this ATOM and L (or use -in1new >> switch), check RMTs !!! >>> NBAND in QTL-file: 77 >> >> or also this message, when I fiddle around with RMT radii (see below for >> what I tried) >> >> >>> >>>QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= >>> 0 >>> Check for ghostbands or EIGENVALUES BELOW XX messages >>> Adjust your Energy-parameters for this ATOM and L (or use -in1new >> switch), check RMTs !!! >>> :WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= >> 0 :WARN : You should change the E-parameter for this atom and L-value in >> case.in1 (or try the -in1new switch) >> >> >> What I tried so far: >> -lowered the energy to separate core and valence states from -6.0 to >> -9.0 >> -added LO's to the P atom in case.in1 (maybe I did this incorrectly) >> -changed the APW+lo and LO energies in case.in1, like suggested in some >> other threads (APW+lo being to close to the LO) >> -Reduced the RMT of P from 2.0 to 1.5 in small steps >> >> This didn't resolve the pro
Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO
a) Please, do NOT fiddle around with the sphere sizes (with one exeption, see below). b) use setrmt and use the recommended spheres, except for Ba. Reduce the Ba sphere to 2.2 or even 2.0. c) A message like that is NOT a problem (at least not in general). >> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 In particular for small spheres (P) it can easily happen and is intended as the mean value of (E-top+E-bottom)/2 might not be a good approximation. d) If I understand you correctly, your original problems were: >>QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 So they happened at a very high energy (thus are not important for the scf-cycle) for atom 1 (Ba) and l=1. So first check if you really want the DOS up to such high E-values (otherwise you may restrict EMAX in case.in1)?? Then, the problem occurs with atom 1, l=1, so definitely you have to change something for atom 1, (and not for P, which is atom 3). Atom 1 is Ba, and by default it has quite a large RMT. I suppose this lead to these problems and therefore my recommendation to reduce the Ba sphere. If the problems persist after reduction of the Ba sphere, please report the E-parameters of Ba (case.scf1 and again the error message). Eventually, you have to set the second line of Ba, l=1 to a higher value since it is too close to the Ba-p "lo"-line in case.in1. On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote: Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I need for Projectors on the Fe orbitals, these errors appear. I proceed in the following way (example for BaFe2P2): -set up the .struct file (see below) -initialize Wien2K with default values by runnin init_lapw -run_lapw -p -ec 0.1 -cc 0.1 This converges without problems, but in the case.scf1 file I get: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0003: OVERALL ENERGY PARAMETER IS0.4526 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 The upper energy limit is not found. -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! NBAND in QTL-file: 77 or also this message, when I fiddle around with RMT radii (see below for what I tried) QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) What I tried so far: -lowered the energy to separate core and valence states from -6.0 to -9.0 -added LO's to the P atom in case.in1 (maybe I did this incorrectly) -changed the APW+lo and LO energies in case.in1, like suggested in some other threads (APW+lo being to close to the LO) -Reduced the RMT of P from 2.0 to 1.5 in small steps This didn't resolve the problem and sometimes even didn't converge. Can you suggest what I should try to get rid of these problems? Thank you. best regards, Steffen Here is my case.struct and case.in1 file: --- case.struct: blebleble B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.263162 7.263162 23.474178 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.5000 Z=0.7500 MULT= 2 ISPLIT=-2 -2: X=0.5000 Y=0. Z=0.7500 Fe NPT= 781 R0=.5 RMT= 2.25 Z: 26.0 LOCAL ROT MATRIX:0.7071068-0.7071068 0.000 0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.6541 MULT= 2 ISPLIT=-2 -3: X=0. Y=0. Z=0.3459 P NPT= 781 R0=.00010 RMT= 1.50 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
[Wien] QTL-B Errors with BaFe2P2 and LaFePO
Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I need for Projectors on the Fe orbitals, these errors appear. I proceed in the following way (example for BaFe2P2): -set up the .struct file (see below) -initialize Wien2K with default values by runnin init_lapw -run_lapw -p -ec 0.1 -cc 0.1 This converges without problems, but in the case.scf1 file I get: > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P >:e__0003: OVERALL ENERGY PARAMETER IS0.4526 > OVERALL BASIS SET ON ATOM IS LAPW >:E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 The upper energy limit is not found. -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get: > QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 >Check for ghostbands or EIGENVALUES BELOW XX messages >Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! > NBAND in QTL-file: 77 or also this message, when I fiddle around with RMT radii (see below for what I tried) > > QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= 0 >Check for ghostbands or EIGENVALUES BELOW XX messages >Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! >:WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) What I tried so far: -lowered the energy to separate core and valence states from -6.0 to -9.0 -added LO's to the P atom in case.in1 (maybe I did this incorrectly) -changed the APW+lo and LO energies in case.in1, like suggested in some other threads (APW+lo being to close to the LO) -Reduced the RMT of P from 2.0 to 1.5 in small steps This didn't resolve the problem and sometimes even didn't converge. Can you suggest what I should try to get rid of these problems? Thank you. best regards, Steffen Here is my case.struct and case.in1 file: --- case.struct: blebleble B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.263162 7.263162 23.474178 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.5000 Z=0.7500 MULT= 2 ISPLIT=-2 -2: X=0.5000 Y=0. Z=0.7500 Fe NPT= 781 R0=.5 RMT= 2.25 Z: 26.0 LOCAL ROT MATRIX:0.7071068-0.7071068 0.000 0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.6541 MULT= 2 ISPLIT=-2 -3: X=0. Y=0. Z=0.3459 P NPT= 781 R0=.00010 RMT= 1.50 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 16 NUMBER OF SYMMETRY OPERATIONS --- --- case.in1: WFFIL EF=.65262 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 20.30 0.000 CONT 1 2 -6.21 0.001 STOP 1 0 -2.17 0.002 CONT 1 00.30 0.000 CONT 1 1 -1.03 0.002 CONT 1 10.30 0.000 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -6.27 0.001 STOP 1 10.30 0.000 CONT 1 1 -3.75 0.001 STOP 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.73 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -12.0 2.5 64 red emin/emax/nband --- ___ 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
