Re: [Wien] problems with convergence of SCF for AFM HoPtBi
Dear Xavier, I am trying to do DFT+SOC and DFT+SOC+U. Thank you very much for your great suggestions. Best, Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the convergence for the SCF calculation has been > achieved using 8000 k points while for the AFM case, it is not convergent > at all using 4096 k points after 100 iterations. The charge and energy keep > fluctuating. However, for GdPtBi with the same lattice structure and AFM > order, the corresponding calculations are convergent. I felt very > confused. Thanks a lot for your help! > > > The struct file for HoPtBi is shown below: > > R LATTICE,NONEQUIV.ATOMS: 6 160 R3m > MODE OF CALC=RELA unit=bohr > 8.860595 8.860595 43.407874 90.00 90.00120.00 > ATOM -1: X=0.8750 Y=0.8750 Z=0.8750 > MULT= 1 ISPLIT= 4 > Pt1NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.3750 Y=0.3750 Z=0.3750 > MULT= 1 ISPLIT= 4 > Pt2NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Ho1NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT= 4 > Ho2NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0. 0.000 > 0.000 1.000 > ATOM -5: X=0.7500 Y=0.7500 Z=0.7500 > MULT= 1 ISPLIT= 4 > Bi1NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -6: X=0.2500 Y=0.2500 Z=0.2500 > MULT= 1 ISPLIT= 4 > Bi2NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >6 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >1 > 0 0 1 0. > 1 0 0 0. > 0 1 0 0. >2 > 0 1 0 0. > 0 0 1 0. > 1 0 0 0. >3 > 0 1 0 0. > 1 0 0 0. > 0 0 1 0. >4 > 1 0 0 0. > 0 0 1 0. > 0 1 0 0. >5 > 0 0 1 0. > 0 1 0 0. > 1 0 0 0. >6 > > Best, > Wang > ___ 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] problems with convergence of SCF for AFM HoPtBi
Fermi energy for the last 20 cycles are as follows: :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5756868976 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5756868976 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5795704932 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5795704932 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5772524846 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5772524846 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787167153 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5783183635 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5808046054 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5808046054 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824255763 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824255763 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5810426738 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5810426738 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824489660 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5824489660 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5849447037 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5849447037 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5779989935 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5779989935 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787587984 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5787587984 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5731964512 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5731964512 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5742282517 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5742282517 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5738107431 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5738107431 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5752780477 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5752780477 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356 Best, Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the convergence for the SCF calculation has been > achieved using 8000 k points while for the AFM case, it is not convergent > at all using 4096 k points after 100 iterations. The charge and energy keep > fluctuating. However, for GdPtBi with the same lattice structure and AFM > order, the corresponding calculations are convergent. I felt very > confused. Thanks a lot for your help! > > > The struct file for HoPtBi is shown below: > > R LATTICE,NONEQUIV.ATOMS: 6 160 R3m > MODE OF CALC=RELA unit=bohr > 8.860595 8.860595 43.407874 90.00 90.00120.00 > ATOM -1: X=0.8750 Y=0.8750 Z=0.8750 > MULT= 1 ISPLIT= 4 > Pt1NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.3750 Y=0.3750 Z=0.3750 > MULT= 1 ISPLIT= 4 > Pt2NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Ho1NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT= 4 > Ho2NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0. 0.000 > 0.000 1.000 > ATOM -5: X=0.7500 Y=0.7500 Z=0.7500 > MULT= 1 ISPLIT= 4 > Bi1NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -6: X=0.2500 Y=0.2500 Z=0.2500 > MULT= 1 ISPLIT= 4 > Bi2NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >6 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.
Re: [Wien] problems with convergence of SCF for AFM HoPtBi
Dear Dr. Tran, Due to the limit of the size of the mail, I can only show the DIS and ENE for the last 10 iterations. :DIS : CHARGE DISTANCE ( 0.320257 for atom4 spin 1) 0.184298 :DIS : CHARGE DISTANCE ( 0.234098 for atom4 spin 1) 0.099929 :DIS : CHARGE DISTANCE ( 0.267974 for atom4 spin 1) 0.131003 :DIS : CHARGE DISTANCE ( 0.265089 for atom4 spin 1) 0.148614 :DIS : CHARGE DISTANCE ( 0.139098 for atom3 spin 2) 0.090299 :DIS : CHARGE DISTANCE ( 0.112944 for atom4 spin 1) 0.124518 :DIS : CHARGE DISTANCE ( 0.049563 for atom4 spin 2) 0.085984 :DIS : CHARGE DISTANCE ( 0.053754 for atom3 spin 2) 0.095868 :DIS : CHARGE DISTANCE ( 0.109521 for atom3 spin 2) 0.109723 :DIS : CHARGE DISTANCE ( 0.111655 for atom4 spin 1) 0.110715 :ENE : ** TOTAL ENERGY IN Ry = -210627.57163517 :ENE : ** TOTAL ENERGY IN Ry = -210627.57048683 :ENE : ** TOTAL ENERGY IN Ry = -210627.57105811 :ENE : ** TOTAL ENERGY IN Ry = -210627.57078343 :ENE : ** TOTAL ENERGY IN Ry = -210627.57000214 :ENE : ** TOTAL ENERGY IN Ry = -210627.57025711 :ENE : ** TOTAL ENERGY IN Ry = -210627.57019130 :ENE : ** TOTAL ENERGY IN Ry = -210627.57020222 :ENE : ** TOTAL ENERGY IN Ry = -210627.57007722 :ENE : ** TOTAL ENERGY IN Ry = -210627.57002210 Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the convergence for the SCF calculation has been > achieved using 8000 k points while for the AFM case, it is not convergent > at all using 4096 k points after 100 iterations. The charge and energy keep > fluctuating. However, for GdPtBi with the same lattice structure and AFM > order, the corresponding calculations are convergent. I felt very > confused. Thanks a lot for your help! > > > The struct file for HoPtBi is shown below: > > R LATTICE,NONEQUIV.ATOMS: 6 160 R3m > MODE OF CALC=RELA unit=bohr > 8.860595 8.860595 43.407874 90.00 90.00120.00 > ATOM -1: X=0.8750 Y=0.8750 Z=0.8750 > MULT= 1 ISPLIT= 4 > Pt1NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.3750 Y=0.3750 Z=0.3750 > MULT= 1 ISPLIT= 4 > Pt2NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Ho1NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT= 4 > Ho2NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0. 0.000 > 0.000 1.000 > ATOM -5: X=0.7500 Y=0.7500 Z=0.7500 > MULT= 1 ISPLIT= 4 > Bi1NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -6: X=0.2500 Y=0.2500 Z=0.2500 > MULT= 1 ISPLIT= 4 > Bi2NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >6 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >1 > 0 0 1 0. > 1 0 0 0. > 0 1 0 0. >2 > 0 1 0 0. > 0 0 1 0. > 1 0 0 0. >3 > 0 1 0 0. > 1 0 0 0. > 0 0 1 0. >4 > 1 0 0 0. > 0 0 1 0. > 0 1 0 0. >5 > 0 0 1 0. > 0 1 0 0. > 1 0 0 0. >6 > > Best, > Wang > ___ 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] problems with convergence of SCF for AFM HoPtBi
Dear Professor Laurence Marks, Thanks a lot for your great suggestions. I use runsp to perform the calculations. In additon, could you kindly tell me where I can get the information for HDLO? Moments for spin-up Ho for the last 20 cycles are as follows: :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.77299 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.76265 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75577 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75164 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75338 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75128 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75945 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75596 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75285 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75474 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75939 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75724 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.75283 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74206 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74114 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74064 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74125 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74089 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74351 :MMI003: MAGNETIC MOMENT IN SPHERE 3=3.74294 What can we get from that? I am confused. Due to the limit of the size of mail, I will show the change of Fermi energy in the next mail. Best, Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the convergence for the SCF calculation has been > achieved using 8000 k points while for the AFM case, it is not convergent > at all using 4096 k points after 100 iterations. The charge and energy keep > fluctuating. However, for GdPtBi with the same lattice structure and AFM > order, the corresponding calculations are convergent. I felt very > confused. Thanks a lot for your help! > > > The struct file for HoPtBi is shown below: > > R LATTICE,NONEQUIV.ATOMS: 6 160 R3m > MODE OF CALC=RELA unit=bohr > 8.860595 8.860595 43.407874 90.00 90.00120.00 > ATOM -1: X=0.8750 Y=0.8750 Z=0.8750 > MULT= 1 ISPLIT= 4 > Pt1NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.3750 Y=0.3750 Z=0.3750 > MULT= 1 ISPLIT= 4 > Pt2NPT= 781 R0=.05000 RMT= 2.5 Z: 78. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Ho1NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT= 4 > Ho2NPT= 781 R0=.1 RMT= 2.5 Z: 67. > LOCAL ROT MATRIX:1.000 0.000 0. 0.000 > 0.000 1.000 > ATOM -5: X=0.7500 Y=0.7500 Z=0.7500 > MULT= 1 ISPLIT= 4 > Bi1NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -6: X=0.2500 Y=0.2500 Z=0.2500 > MULT= 1 ISPLIT= 4 > Bi2NPT= 781 R0=.05000 RMT= 2.5 Z: 83. > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >6 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >1 > 0 0 1 0. > 1 0 0 0. > 0 1 0 0. >2 > 0 1 0 0. > 0 0 1 0. > 1 0 0 0. >3 > 0 1 0 0. > 1 0 0 0. > 0 0 1 0. >4 > 1 0 0 0. > 0 0 1 0. > 0 1 0 0. >5 > 0 0 1 0. > 0 1 0 0. > 1 0 0 0. >6 > > Best, > Wang > ___ 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] problems with convergence of SCF for AFM HoPtBi
Dear all, I am using wien17.1 to perform the DFT calculations for HoPtBi. For the Non-magnetic case, the convergence for the SCF calculation has been achieved using 8000 k points while for the AFM case, it is not convergent at all using 4096 k points after 100 iterations. The charge and energy keep fluctuating. However, for GdPtBi with the same lattice structure and AFM order, the corresponding calculations are convergent. I felt very confused. Thanks a lot for your help! The struct file for HoPtBi is shown below: R LATTICE,NONEQUIV.ATOMS: 6 160 R3m MODE OF CALC=RELA unit=bohr 8.860595 8.860595 43.407874 90.00 90.00120.00 ATOM -1: X=0.8750 Y=0.8750 Z=0.8750 MULT= 1 ISPLIT= 4 Pt1NPT= 781 R0=.05000 RMT= 2.5 Z: 78. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.3750 Y=0.3750 Z=0.3750 MULT= 1 ISPLIT= 4 Pt2NPT= 781 R0=.05000 RMT= 2.5 Z: 78. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Ho1NPT= 781 R0=.1 RMT= 2.5 Z: 67. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 4 Ho2NPT= 781 R0=.1 RMT= 2.5 Z: 67. LOCAL ROT MATRIX:1.000 0.000 0. 0.000 0.000 1.000 ATOM -5: X=0.7500 Y=0.7500 Z=0.7500 MULT= 1 ISPLIT= 4 Bi1NPT= 781 R0=.05000 RMT= 2.5 Z: 83. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 4 Bi2NPT= 781 R0=.05000 RMT= 2.5 Z: 83. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 6 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 0 0 1 0. 1 0 0 0. 0 1 0 0. 2 0 1 0 0. 0 0 1 0. 1 0 0 0. 3 0 1 0 0. 1 0 0 0. 0 0 1 0. 4 1 0 0 0. 0 0 1 0. 0 1 0 0. 5 0 0 1 0. 0 1 0 0. 1 0 0 0. 6 Best, Wang ___ 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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1
Dear Dr. Tran, Thanks. I checked the input files carefully and repeated both of them twice. I still obtained the same results. For all of them, the SCF convergence has been reached and there is no error observed. :DIS at the last iteration for wien17.1 is 0.38 and for wien16.1 is 0.000190. Best, K. Wang On Thu, Apr 26, 2018 at 9:58 AM, Kefeng wang <wangk...@gmail.com> wrote: > Dear Prof. Blaha, > > Yes. I know the difference of 10 eV is unbelievable. I used the same > struct file, k list, and coupling U. All the input files are the same. Only > the difference is the different wien2k version. > > For wien2k16.1, the total energies for FM+U and AFM+U are -29235.40982268 > and -29236.11468282 Ry. So the difference between them is 0.7048603 Ry, > almost 10eV. > I checked the scf file and day file and there are no errors. As you said, > this is not reasonable. > > So I performed the calculation using wien17.1 with the same input files > and it turns out the total energies for FM+U and AFM+U are > -29236.12116430 and -29236.11468282. > > > So I felt very confused. What's wrong with the case using wien16.1? Thank > you very much! > > Best, > Limin > > > > On Thu, Apr 26, 2018 at 9:45 AM, Kefeng wang <wangk...@gmail.com> wrote: > >> Dear Dr. Tran, >> >> Thanks a lot for your reply. >> >> The magnetic moments for two calculations are also different. the one for >> wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. >> >> Best, >> K. Wang >> >> On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <wangk...@gmail.com> wrote: >> >>> Dear all, >>> >>> I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for >>> CoAs. It turns out that the difference of the total energy is about 10 eV. >>> In both calculations, I used the same struct file as following: >>> >>> CoAs >>> P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma >>> MODE OF CALC=RELA unit=ang >>> 9.988151 6.595147 11.101390 90.00 90.00 90.00 >>> ATOM -1: X=0.4980 Y=0.2500 Z=0.2003 >>> MULT= 4 ISPLIT= 8 >>> -1: X=0.0020 Y=0.7500 Z=0.7003 >>> -1: X=0.5020 Y=0.7500 Z=0.7997 >>> -1: X=0.9980 Y=0.2500 Z=0.2997 >>> Co1NPT= 781 R0=0.5000 RMT= 2.24Z: 27.0 >>> LOCAL ROT MATRIX:0.000 1.000 0.000 >>> 0.000 0.000 1.000 >>> 1.000 0.000 0.000 >>> ATOM -2: X=0.3004 Y=0.2500 Z=0.5867 >>> MULT= 4 ISPLIT= 8 >>> -2: X=0.1996 Y=0.7500 Z=0.0867 >>> -2: X=0.6996 Y=0.7500 Z=0.4133 >>> -2: X=0.8004 Y=0.2500 Z=0.9133 >>> As1NPT= 781 R0=0.5000 RMT= 2.13Z: 33.0 >>> LOCAL ROT MATRIX:0.000 1.000 0.000 >>> 0.000 0.000 1.000 >>> 1.000 0.000 0.000 >>>8 NUMBER OF SYMMETRY OPERATIONS >>> 1 0 0 0. >>> 0 1 0 0. >>> 0 0 1 0. >>>1 >>> -1 0 0 0.5000 >>> 0-1 0 0. >>> 0 0 1 0.5000 >>>2 >>> -1 0 0 0. >>> 0 1 0 0.5000 >>> 0 0-1 0. >>>3 >>> 1 0 0 0.5000 >>> 0-1 0 0.5000 >>> 0 0-1 0.5000 >>>4 >>> -1 0 0 0. >>> 0-1 0 0. >>> 0 0-1 0. >>>5 >>> 1 0 0 0.5000 >>> 0 1 0 0. >>> 0 0-1 0.5000 >>>6 >>> 1 0 0 0. >>> 0-1 0 0.5000 >>> 0 0 1 0. >>>7 >>> -1 0 0 0.5000 >>> 0 1 0 0.5000 >>> 0 0 1 0.5000 >>>8 >>> >>> The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV. >>> However, the difference of the total energy of the AFM+U calculations >>> for CoAs Wien16.1 and Wien17.1 is almost zero. >>> >>> I felt very confused. Did anyone meet this kind of problem? Thanks a lot! >>> >>> >>> Best, >>> K. Wang >>> >> >> > ___ 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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1
Dear Prof. Blaha, Yes. I know the difference of 10 eV is unbelievable. I used the same struct file, k list, and coupling U. All the input files are the same. Only the difference is the different wien2k version. For wien2k16.1, the total energies for FM+U and AFM+U are -29235.40982268 and -29236.11468282 Ry. So the difference between them is 0.7048603 Ry, almost 10eV. I checked the scf file and day file and there are no errors. As you said, this is not reasonable. So I performed the calculation using wien17.1 with the same input files and it turns out the total energies for FM+U and AFM+U are -29236.12116430 and -29236.11468282. So I felt very confused. What's wrong with the case using wien16.1? Thank you very much! Best, Limin On Thu, Apr 26, 2018 at 9:45 AM, Kefeng wang <wangk...@gmail.com> wrote: > Dear Dr. Tran, > > Thanks a lot for your reply. > > The magnetic moments for two calculations are also different. the one for > wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. > > Best, > K. Wang > > On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <wangk...@gmail.com> wrote: > >> Dear all, >> >> I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for >> CoAs. It turns out that the difference of the total energy is about 10 eV. >> In both calculations, I used the same struct file as following: >> >> CoAs >> P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma >> MODE OF CALC=RELA unit=ang >> 9.988151 6.595147 11.101390 90.00 90.00 90.00 >> ATOM -1: X=0.4980 Y=0.2500 Z=0.2003 >> MULT= 4 ISPLIT= 8 >> -1: X=0.0020 Y=0.7500 Z=0.7003 >> -1: X=0.5020 Y=0.7500 Z=0.7997 >> -1: X=0.9980 Y=0.2500 Z=0.2997 >> Co1NPT= 781 R0=0.5000 RMT= 2.24Z: 27.0 >> LOCAL ROT MATRIX:0.000 1.000 0.000 >> 0.000 0.000 1.000 >> 1.000 0.000 0.000 >> ATOM -2: X=0.3004 Y=0.2500 Z=0.5867 >> MULT= 4 ISPLIT= 8 >> -2: X=0.1996 Y=0.7500 Z=0.0867 >> -2: X=0.6996 Y=0.7500 Z=0.4133 >> -2: X=0.8004 Y=0.2500 Z=0.9133 >> As1NPT= 781 R0=0.5000 RMT= 2.13Z: 33.0 >> LOCAL ROT MATRIX:0.000 1.000 0.000 >> 0.000 0.000 1.000 >> 1.000 0.000 0.000 >>8 NUMBER OF SYMMETRY OPERATIONS >> 1 0 0 0. >> 0 1 0 0. >> 0 0 1 0. >>1 >> -1 0 0 0.5000 >> 0-1 0 0. >> 0 0 1 0.5000 >>2 >> -1 0 0 0. >> 0 1 0 0.5000 >> 0 0-1 0. >>3 >> 1 0 0 0.5000 >> 0-1 0 0.5000 >> 0 0-1 0.5000 >>4 >> -1 0 0 0. >> 0-1 0 0. >> 0 0-1 0. >>5 >> 1 0 0 0.5000 >> 0 1 0 0. >> 0 0-1 0.5000 >>6 >> 1 0 0 0. >> 0-1 0 0.5000 >> 0 0 1 0. >>7 >> -1 0 0 0.5000 >> 0 1 0 0.5000 >> 0 0 1 0.5000 >>8 >> >> The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV. >> However, the difference of the total energy of the AFM+U calculations >> for CoAs Wien16.1 and Wien17.1 is almost zero. >> >> I felt very confused. Did anyone meet this kind of problem? Thanks a lot! >> >> >> Best, >> K. Wang >> > > ___ 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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1
Dear Dr. Tran, Thanks a lot for your reply. The magnetic moments for two calculations are also different. the one for wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. Best, K. Wang On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <wangk...@gmail.com> wrote: > Dear all, > > I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for > CoAs. It turns out that the difference of the total energy is about 10 eV. > In both calculations, I used the same struct file as following: > > CoAs > P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma > MODE OF CALC=RELA unit=ang > 9.988151 6.595147 11.101390 90.00 90.00 90.00 > ATOM -1: X=0.4980 Y=0.2500 Z=0.2003 > MULT= 4 ISPLIT= 8 > -1: X=0.0020 Y=0.7500 Z=0.7003 > -1: X=0.5020 Y=0.7500 Z=0.7997 > -1: X=0.9980 Y=0.2500 Z=0.2997 > Co1NPT= 781 R0=0.5000 RMT= 2.24Z: 27.0 > LOCAL ROT MATRIX:0.000 1.000 0.000 > 0.000 0.000 1.000 > 1.000 0.000 0.000 > ATOM -2: X=0.3004 Y=0.2500 Z=0.5867 > MULT= 4 ISPLIT= 8 > -2: X=0.1996 Y=0.7500 Z=0.0867 > -2: X=0.6996 Y=0.7500 Z=0.4133 > -2: X=0.8004 Y=0.2500 Z=0.9133 > As1NPT= 781 R0=0.5000 RMT= 2.13Z: 33.0 > LOCAL ROT MATRIX:0.000 1.000 0.000 > 0.000 0.000 1.000 > 1.000 0.000 0.000 >8 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >1 > -1 0 0 0.5000 > 0-1 0 0. > 0 0 1 0.5000 >2 > -1 0 0 0. > 0 1 0 0.5000 > 0 0-1 0. >3 > 1 0 0 0.5000 > 0-1 0 0.5000 > 0 0-1 0.5000 >4 > -1 0 0 0. > 0-1 0 0. > 0 0-1 0. >5 > 1 0 0 0.5000 > 0 1 0 0. > 0 0-1 0.5000 >6 > 1 0 0 0. > 0-1 0 0.5000 > 0 0 1 0. >7 > -1 0 0 0.5000 > 0 1 0 0.5000 > 0 0 1 0.5000 >8 > > The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV. > However, the difference of the total energy of the AFM+U calculations > for CoAs Wien16.1 and Wien17.1 is almost zero. > > I felt very confused. Did anyone meet this kind of problem? Thanks a lot! > > > Best, > K. Wang > ___ 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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1
Dear all, I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for CoAs. It turns out that the difference of the total energy is about 10 eV. In both calculations, I used the same struct file as following: CoAs P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma MODE OF CALC=RELA unit=ang 9.988151 6.595147 11.101390 90.00 90.00 90.00 ATOM -1: X=0.4980 Y=0.2500 Z=0.2003 MULT= 4 ISPLIT= 8 -1: X=0.0020 Y=0.7500 Z=0.7003 -1: X=0.5020 Y=0.7500 Z=0.7997 -1: X=0.9980 Y=0.2500 Z=0.2997 Co1NPT= 781 R0=0.5000 RMT= 2.24Z: 27.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.3004 Y=0.2500 Z=0.5867 MULT= 4 ISPLIT= 8 -2: X=0.1996 Y=0.7500 Z=0.0867 -2: X=0.6996 Y=0.7500 Z=0.4133 -2: X=0.8004 Y=0.2500 Z=0.9133 As1NPT= 781 R0=0.5000 RMT= 2.13Z: 33.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0.5000 0-1 0 0. 0 0 1 0.5000 2 -1 0 0 0. 0 1 0 0.5000 0 0-1 0. 3 1 0 0 0.5000 0-1 0 0.5000 0 0-1 0.5000 4 -1 0 0 0. 0-1 0 0. 0 0-1 0. 5 1 0 0 0.5000 0 1 0 0. 0 0-1 0.5000 6 1 0 0 0. 0-1 0 0.5000 0 0 1 0. 7 -1 0 0 0.5000 0 1 0 0.5000 0 0 1 0.5000 8 The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV. However, the difference of the total energy of the AFM+U calculations for CoAs Wien16.1 and Wien17.1 is almost zero. I felt very confused. Did anyone meet this kind of problem? Thanks a lot! Best, K. Wang ___ 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] Is it a SPAGHETTI bug?
Dear Prof. Blaha, Thanks a lot for your reply. Yes, It is the same in ps file. I feel very confused. Best, K. Wang On Fri, May 12, 2017 at 4:59 PM, Kefeng wang <wangk...@gmail.com> wrote: > Dear all, > > I am using wien 16.1 to perform the DFT calculations for RhSb3. For the > scf calculations, I used 3000 k points and everything goes well. However, > when I plotted band structure using spaghetti, the position of the vertical > line corresponding to the high symmetry k points is wrong when I used 500 k > points. If I reduced the number of k points to 100, it turns out no > problem. you can found the further information in the > case.bands.agr files below or the enclosed figures: > > case. bands.agr for 500 k points: > > @ xaxis tick major 0, 0.0 > @ xaxis ticklabel0 ,"H " > @ xaxis tick major 1, 0.37122 > @ xaxis ticklabel1 ,"" > @ xaxis tick major 2, 0.61480 > @ xaxis ticklabel2 ,"N " > > case. bands.agr for 100 k points: > > @ xaxis tick major 0, 0.0 > @ xaxis ticklabel0 ,"H " > @ xaxis tick major 1, 0.36014 > @ xaxis ticklabel1 ,"\xG" > @ xaxis tick major 2, 0.61480 > @ xaxis ticklabel2 ,"N " > > You can see in the lower case. bands.agr file, the verticle line > corresponding to Gamma point is in the right place while it is wrong in the > upper case.bands.agr file. Does anybody encounter this kind of problem or > is it a spaghetti bug? Thanks in advance! > > Best, > K. Wang > ___ 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] Is it a SPAGHETTI bug?
Dear all, I am using wien 16.1 to perform the DFT calculations for RhSb3. For the scf calculations, I used 3000 k points and everything goes well. However, when I plotted band structure using spaghetti, the position of the vertical line corresponding to the high symmetry k points is wrong when I used 500 k points. If I reduced the number of k points to 100, it turns out no problem. you can found the further information in the case.bands.agr files below or the enclosed figures: case. bands.agr for 500 k points: @ xaxis tick major 0, 0.0 @ xaxis ticklabel0 ,"H " @ xaxis tick major 1, 0.37122 @ xaxis ticklabel1 ,"" @ xaxis tick major 2, 0.61480 @ xaxis ticklabel2 ,"N " case. bands.agr for 100 k points: @ xaxis tick major 0, 0.0 @ xaxis ticklabel0 ,"H " @ xaxis tick major 1, 0.36014 @ xaxis ticklabel1 ,"\xG" @ xaxis tick major 2, 0.61480 @ xaxis ticklabel2 ,"N " You can see in the lower case. bands.agr file, the verticle line corresponding to Gamma point is in the right place while it is wrong in the upper case.bands.agr file. Does anybody encounter this kind of problem or is it a spaghetti bug? Thanks in advance! Best, K. Wang BStest_500.pdf Description: Adobe PDF document BStest_100.pdf Description: Adobe PDF document ___ 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] wien2wannier with SOC in WIEN2k 16.1
Dear Elias,
Thanks a lot for your help and explanation. With the new script
write_inwf_lapw, everything works fine now.
> 1. Then I run *prepare_w2wdir WANN, but this command cannot
> recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,
> instead it shows "cannot find spaghetti_ene file". I copy them
> manually. Is something wrong?
I don't know. Help me help you by showing the precise error message.
->For this one, the exact error message is "recommended file
'GaAs.spaghetti_ene' not found (will continue)". But it does not affect the
calculation since spaghetti file is only for reference. I believe the
command did not recognize the "spaghettiup_ene" and "spaghettidn_ene" file.
> 3. After that, x lapw1 -up; x lapw1 -dn; x lapwso -up; x w2w
> -so -up; xw2w -so -dn; and finally x wannier90 -so. Everything goes
> smooth, I got reasonable band structure except that there is only one
> Case_band.dat file. I tried run "x wannier90 -so -up", but it shows
> "wannier90: -so should be used without -up/-dn". Shall we expect two
> band data file for two spin channels or somehow I am stupid?
This seems right. Why do you expect separate bands for up and down?
With SOC, that is not a good quantum number anymore.
->I did not realize that. Thanks for pointing out. But if so, what happens
to the wannier function? After getting reasonable band structure, I tried to
plot wannier function. But It seems messed up.
I copied case.inwplot to case.inwplotup, and could ran "x wplot -up -so -wf
1" successfully ("x wplot -so -wf 1" did not work since there is ony *.vspup
file instead of *.vsp).
After that, if I try to run "wplot2xsf -up", it shows "wplot2xsf: Could not
open file `GaAs-WANN_centres.xyzup'. Will proceed without shift." And if I
ran "wplot2xsf", it shows "No Wannier functions given and no `psink' files
found. Nothing to do.".
Thanks again for your help.
Best
Kefeng
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[Wien] wien2wannier with SOC in WIEN2k 16.1
Dear developers and user community, I am trying to run wien2wannier in the new WIEN2k 16.1 on a simple case GaAs with spin polarization and spin orbital coupling. I met some problems. My platform and other information: WIEN2k 16.1, x86_64, linux, intel compiler ifort and mkl (2016.1) After the spin polarized scf run with SOC *runsp_c_lapw -so -ec 0.0001 I got the band structure for both spin channel. Following is the procedure I run wien2annier and the problem I met: 1. Then I run *prepare_w2wdir WANN, but this command cannot recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file, instead it shows "cannot find spaghetti_ene file". I copy them manually. Is something wrong? 2. Then I run "init_w2w -up", after k mesh (10 10 10) and find band, "write_inwf" shows "error: unrecognized arguments: -up" and init_w2w exit. I also found the help file did not include [-up/dn] option for write_inwf command. So I manually run write_inwf and then copy case.inwf to case.inwfup and case.inwfdn. Is this right? 3. After that, x lapw1 -up; x lapw1 -dn; x lapwso -up; x w2w -so -up; xw2w -so -dn; and finally x wannier90 -so. Everything goes smooth, I got reasonable band structure except that there is only one Case_band.dat file. I tried run "x wannier90 -so -up", but it shows "wannier90: -so should be used without -up/-dn". Shall we expect two band data file for two spin channels or somehow I am stupid? Also, I found a recipe for SOC case without spin polarization, but it seems outdated. What should I do with this new version for the SOC case without spin polarization? Thanks a lot for your help in advance. Best Kefeng Wang ___ 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] Wien2k 16 siteconfig_lapw error
Dear WIEN2k developers and users, Thanks a lot for effort to make the new version available. I am trying to compile the WIEN2k 16, but I got problem running siteconfig_law. For the first time running siteconfig_lapw, after I specified the compiler and compile option, the screen shows "cut: fields and positions are numbered from 1" and stop there. If I force to quite the siteconfig_lapw and run it again, it gave nothing but that message again. Did anybody meet this and could help me out? Thanks. Best Kefeng Wang ___ 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] irrep error for symmorphic space group
Dear wien2k users and developers, I tried to use irrep to analysis the parity of bands. But I got error saying "trsym:cannot find class" and the outputirso file is following: knum = 1kname= GAMMA k = 0.00 0.00 0.00 The point group is Th 24 symmetry operations in 8 classes Table 79 on page 86 in Koster et al [7] Table 72.4 on page 633 in Altmann et al [8] E 3C2 4C3 4C3-I 3IC2 4IC3 4IC3- G1+ Ag1 1 1 1 1 1 1 1 G2+ 1Eg1 1 e e*1 1 e e* G3+ 2Eg1 1 e*e 1 1 e*e G4+ Tg3-1 0 0 3-1 0 0 G1- Au1 1 1 1-1-1-1-1 G2- 1Eu1 1 e e* -1-1-e-e* G3- 2Eu1 1 e*e-1-1-e* -e G4- Tu3-1 0 0-3 1 0 0 G5+ E1/2g 2 0 1 1 2 0 1 1 G6+ 1F3/2g 2 0 e e*2 0 e e* G7+ 2F3/2g 2 0 e*e 2 0 e*e G5- E1/2u 2 0 1 1-2 0-1-1 G6- 1F3/2u 2 0 e e* -2 0-e-e* G7- 2F3/2u 2 0 e*e-2 0-e* -e e=exp(2pi*i/3) labeling of IRs can change due to choice of symmetry axes: G2 <;->; G3 and G6 <;->; G7 class, symmetry ops, exp(-i*k*taui) E 21 (+1.00+0.00i) 3C21 13 18 (+1.00+0.00i) 4C32 3 14 15 16 17 19 20 (+1.00+0.00i) (+1.00+0.00i) I4 (+1.00+0.00i) 3IC27 12 24 (+1.00+0.00i) 4IC35 6 8 9 10 11 22 23 (+1.00+0.00i) (+1.00+0.00i) bnd ndg eigval E 3C2 4C3 trsym:cannot find class I went through the archive, and found this usually happens in the case of the k point in the BZ surface of nonsymmorphic space group. But my structure have 204 Im-3 space group and is symmorphic as indicated by x symmetry. Also I was trying to analysis the GAMMA point which is the center of BZ. But I do found that the k point which is not special point works well with irrep. Another point is there are several exponential in the table above instead of simple value. Could anyone tell me what's the reason of this error? Thanks a lot for your effort in advance. Best Kefeng Wang ___ 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] parity analysis of bands
Dear WIEN2k community: I tried to use irrep to analysis the parity of bands, after a success scf and band calucation (I am using WIEN2k 13.1), the part of case.outputirso file is following: The point group is D3d 12 symmetry operations in 6 classes Table 55 on page 58 in Koster et al [7] Table 42.4 on page 371 in Altmann et al [8] E 2C3 3C2 I 2IC3 3IC2 G1+ A1g 1 1 1 1 1 1 G2+ A2g 1 1-1 1 1-1 G3+ Eg2-1 0 2-1 0 G1- A1u 1 1 1-1-1-1 G2- A2u 1 1-1-1-1 1 G3- Eu2-1 0-2 1 0 G4+ E1/2g 2 1 0 2 1 0 G5+ 1E3/2g 1-1 i 1-1 i G6+ 2E3/2g 1-1-i 1-1-i G4- E1/2u 2 1 0-2-1 0 G5- 1E3/2u 1-1 i-1 1-i G6- 2E3/2u 1-1-i-1 1 i class, symmetry ops, exp(-i*k*taui) E 12 (+1.00+0.00i) 2C38 9 (+1.00+0.00i) 3C22 3 6 (+1.00+0.00i) I1 (+1.00+0.00i) 2IC34 5 (+1.00+0.00i) 3IC27 10 11 (+1.00+0.00i) bnd ndg eigval E 2C3 3C2 I2IC3 3IC2 1 2 -2.363875 2.00+0.00i 0.97+0.00i 0.00+0.00i 2.00+0.00i 0.97+0.00i 0.00+0.00i ?? 9 2 -2.347641 2.00+0.00i 0.97+0.00i 0.00+0.00i 2.00+0.00i 0.97+0.00i 0.00+0.00i ?? 51 2 -0.580508 2.00+0.00i 1.00+0.00i 0.00+0.00i 2.00+0.00i 1.00+0.00i 0.00+0.00i =G4+ My problem is some band (such as 1,9 in the output file) just show ?? instead of correct representation, while some else do right (such as band 51). I realized that the possible reason is some value is "0.97+0i" instead of exact integer (such as 2+0i). I went through the archives but did not find the resolutions. Could anybody help me out of this? Thanks in advance. Kefeng Wang University of Maryland ___ 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] [wien2wannier] wplot error
Dear All, I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and Wannier90 1.2. Everything went well until the command 'x wplot -wf -m failed. The error message is forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read. Before that, I compared the bandstructures and it is good. Could anybody help me out? Thanks in advance Kefeng ___ 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
