Hi, What about the magnetic moments of the two FM+U calculations? Are they the same or also different?
FT On Wednesday 2018-04-25 18:05, Kefeng wang wrote:
Date: Wed, 25 Apr 2018 18:05:28 From: Kefeng wang <[email protected]> Reply-To: A Mailing list for WIEN2k users <[email protected]> To: [email protected] Subject: [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 90.000000 90.000000 90.000000 ATOM -1: X=0.49800000 Y=0.25000000 Z=0.20030000 MULT= 4 ISPLIT= 8 -1: X=0.00200000 Y=0.75000000 Z=0.70030000 -1: X=0.50200000 Y=0.75000000 Z=0.79970000 -1: X=0.99800000 Y=0.25000000 Z=0.29970000 Co1 NPT= 781 R0=0.00005000 RMT= 2.24 Z: 27.0 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.30040000 Y=0.25000000 Z=0.58670000 MULT= 4 ISPLIT= 8 -2: X=0.19960000 Y=0.75000000 Z=0.08670000 -2: X=0.69960000 Y=0.75000000 Z=0.41330000 -2: X=0.80040000 Y=0.25000000 Z=0.91330000 As1 NPT= 781 R0=0.00005000 RMT= 2.13 Z: 33.0 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.50000000 0-1 0 0.00000000 0 0 1 0.50000000 2 -1 0 0 0.00000000 0 1 0 0.50000000 0 0-1 0.00000000 3 1 0 0 0.50000000 0-1 0 0.50000000 0 0-1 0.50000000 4 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 1 0 0 0.50000000 0 1 0 0.00000000 0 0-1 0.50000000 6 1 0 0 0.00000000 0-1 0 0.50000000 0 0 1 0.00000000 7 -1 0 0 0.50000000 0 1 0 0.50000000 0 0 1 0.50000000 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
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