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 <wangk...@gmail.com> 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 90.000000 90.000000120.000000 > ATOM -1: X=0.87500000 Y=0.87500000 Z=0.87500000 > MULT= 1 ISPLIT= 4 > Pt1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.37500000 Y=0.37500000 Z=0.37500000 > MULT= 1 ISPLIT= 4 > Pt2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 4 > Ho1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 67. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 > MULT= 1 ISPLIT= 4 > Ho2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 67. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0. 0.0000000 > 0.0000000 1.0000000 > ATOM -5: X=0.75000000 Y=0.75000000 Z=0.75000000 > MULT= 1 ISPLIT= 4 > Bi1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -6: X=0.25000000 Y=0.25000000 Z=0.25000000 > MULT= 1 ISPLIT= 4 > Bi2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 6 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 2 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 3 > 0 1 0 0.00000000 > 1 0 0 0.00000000 > 0 0 1 0.00000000 > 4 > 1 0 0 0.00000000 > 0 0 1 0.00000000 > 0 1 0 0.00000000 > 5 > 0 0 1 0.00000000 > 0 1 0 0.00000000 > 1 0 0 0.00000000 > 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
