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 0.000038 and for wien16.1 is 0.000190. Best, K. Wang On Thu, Apr 26, 2018 at 9:58 AM, Kefeng wang <[email protected]> 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 <[email protected]> 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 <[email protected]> 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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