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 90.000000 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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