1) Do "grep :MVORB *.scf", it is very possible to get fake convergence where the density is converged but the orbital potential is not. 2) Take the *converged* case run with 16.1, without changing anything except removing the case.bro* files, and run it with 17.1 3) Repeat this the other way around, i.e. the *converged* 17.1 and run it with 16.1
On Thu, Apr 26, 2018 at 9:08 AM, Kefeng wang <wangk...@gmail.com> wrote: > 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 <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 90.000000 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 >>>> >>> >>> >> > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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