Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl
> 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning? because x lapw2 calculates only occupied states, while x lapw2 -qtl also includes all unoccupied states in you energy window. The first :WAR is probably negligible. You don't show us your in1 nor the relevant part of the scf1up/dn files, so I don't know where the 3d energy parameter actually is. It comes because you used a rather large sphere and maybe it comes from the -in1new switch. The second problem is eventually a problem when you calculate a DOS for higher energies. Eventually, try to set a HCLO for Ni-d. PS: why are you doing non-spinpolarized calculations for Ni ??? > > Description: > I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec > 0.0001 -cc 0.0001"and I got QTL-B warn from scf file: > ``` > :WARN : QTL-B value eq. 2.82 in Band of energy 0.64306 ATOM=1 > L= 2 > :WARN : You should change the E-parameter for this atom and L-value in > case.in1 (or try the -in1new switch) > ``` > > OK, to research the problem, I caliculate QTL value from "x lapw2 -p > -qtl." But there was only this warn( this is ok because I don' interest > in energy ~ 2.0Ry ): > ``` > QTL-B VALUE .EQ. 52.52583 in Band of energy 2.21312 ATOM=1 L= 2 > Check for ghostbands or EIGENVALUES BELOW XX messages > Adjust your Energy-parameters for this ATOM and L (or use -in1new > switch), check RMTs !!! > ``` > > And QTL for Band energy 0.64306: > BAND9 E= 0.64306 WEIGHT=-0.0009021 >L= 0 L= 1 L= 2 D-EG: D-T2G:L= 3 > QINSID: 3.9478 19.1584 64.5465 28.0223 36.5242 0.2695 > Q(U) : 3.9410 19.1380 61.7270 26.8170 34.9100 0.2690 > Q(UE) : 0.0070 0.0190 2.8190 1.2050 1.6140 0. > QOUT : 11.9931 > > I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should > be no QTL-B warn. > Please teach me where is my mistake. > > Note: > 1) WIEN2k version is 17_1 > 2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10. > 3) I try to run_lapw with "-in1new 2" option, but this does not vanish > this warning. > 4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable > for this situation(EF=0.568), but these do not vanish this warning also. > 5) My struct file is following: > ``` > F LATTICE,NONEQUIV.ATOMS: 1 > 225_Fm-3m > MODE OF CALC=RELA > unit=ang > 6.614044 6.614044 6.614044 90.00 90.00 > 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Ni NPT= 781 R0=0.5000 RMT= 2.32Z: > 28.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ``` > > With Best regards, -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] QTL WARN differ between lapw2 and lapw2 -qtl
1) Why "x lapw2" and "x lapw2 -qtl" show a different warning? because x lapw2 calculates only occupied states, while x lapw2 -qtl also includes all unoccupied states in you energy window. The first :WAR is probably negligible. You don't show us your in1 nor the relevant part of the scf1up/dn files, so I don't know where the 3d energy parameter actually is. It comes because you used a rather large sphere and maybe it comes from the -in1new switch. The second problem is eventually a problem when you calculate a DOS for higher energies. Eventually, try to set a HCLO for Ni-d. PS: why are you doing non-spinpolarized calculations for Ni ??? Description: I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec 0.0001 -cc 0.0001"and I got QTL-B warn from scf file: ``` :WARN : QTL-B value eq. 2.82 in Band of energy 0.64306 ATOM=1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) ``` OK, to research the problem, I caliculate QTL value from "x lapw2 -p -qtl." But there was only this warn( this is ok because I don' interest in energy ~ 2.0Ry ): ``` QTL-B VALUE .EQ. 52.52583 in Band of energy 2.21312 ATOM=1 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! ``` And QTL for Band energy 0.64306: BAND9 E= 0.64306 WEIGHT=-0.0009021 L= 0 L= 1 L= 2 D-EG: D-T2G:L= 3 QINSID: 3.9478 19.1584 64.5465 28.0223 36.5242 0.2695 Q(U) : 3.9410 19.1380 61.7270 26.8170 34.9100 0.2690 Q(UE) : 0.0070 0.0190 2.8190 1.2050 1.6140 0. QOUT : 11.9931 I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should be no QTL-B warn. Please teach me where is my mistake. Note: 1) WIEN2k version is 17_1 2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10. 3) I try to run_lapw with "-in1new 2" option, but this does not vanish this warning. 4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable for this situation(EF=0.568), but these do not vanish this warning also. 5) My struct file is following: ``` F LATTICE,NONEQUIV.ATOMS: 1 225_Fm-3m MODE OF CALC=RELA unit=ang 6.614044 6.614044 6.614044 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ni NPT= 781 R0=0.5000 RMT= 2.32Z: 28.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ``` With Best regards, ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] QTL WARN differ between lapw2 and lapw2 -qtl
Dear WIEN2k users, My Question: 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning? Description: I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec 0.0001 -cc 0.0001"and I got QTL-B warn from scf file: ``` :WARN : QTL-B value eq. 2.82 in Band of energy 0.64306 ATOM=1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) ``` OK, to research the problem, I caliculate QTL value from "x lapw2 -p -qtl." But there was only this warn( this is ok because I don' interest in energy ~ 2.0Ry ): ``` QTL-B VALUE .EQ. 52.52583 in Band of energy 2.21312 ATOM=1 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! ``` And QTL for Band energy 0.64306: BAND9 E= 0.64306 WEIGHT=-0.0009021 L= 0 L= 1 L= 2 D-EG: D-T2G:L= 3 QINSID: 3.9478 19.1584 64.5465 28.0223 36.5242 0.2695 Q(U) : 3.9410 19.1380 61.7270 26.8170 34.9100 0.2690 Q(UE) : 0.0070 0.0190 2.8190 1.2050 1.6140 0. QOUT : 11.9931 I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should be no QTL-B warn. Please teach me where is my mistake. Note: 1) WIEN2k version is 17_1 2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10. 3) I try to run_lapw with "-in1new 2" option, but this does not vanish this warning. 4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable for this situation(EF=0.568), but these do not vanish this warning also. 5) My struct file is following: ``` F LATTICE,NONEQUIV.ATOMS: 1 225_Fm-3m MODE OF CALC=RELA unit=ang 6.614044 6.614044 6.614044 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ni NPT= 781 R0=0.5000 RMT= 2.32Z: 28.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ``` With Best regards, ___ 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
