[Wien] two questions
Hua Wu
wu at ph2.uni-koeln.de
Thu Jan 8 10:49:02 CET 2009
The unconvegence of your calculations may be due to the partially occupied Nd
4f levels. Check your resutls to see if this is the case. If so, you may
consider to do open-core calculations (see Wien2k webpage), supposing
the Nd 4f is paramagnetic.
regards -- H. Wu
On Thursday 08 January 2009 04:24, 朱林 wrote:
> Dear Prof. Blaha:
> I am sorry to disturb you! I have two questions, which puzzle me for a
> long time. I will app- reciate any help from you!
> *******************************************************************
> The configuration of my Wien2k08.3 computing system is as follows:
> ifort 10.1
> mkl 10.0
> cluster based on AMD architecture
> *******************************************************************
> 1. The ferromagnetic Nd2SrMn3O9 supercell is computed using GGA scheme.
> The Energy to separate core and valence states is selected as -9.0 Ry. APW
> method is only applied on d and f orbit- als in case.in1_st. The Gmax is 14
> and the energy convergence limit is 0.0001Ry.
> *********************************************************************
> case.stuct
> *******************************************************************
> NdSrMnO
> P LATTICE,NONEQUIV.ATOMS: 8123_P4/mmm
> MODE OF CALC=RELA unit=ang
> 7.275448 7.275448 21.826345 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.33333333
> MULT= 2 ISPLIT=-2
> -1: X=0.00000000 Y=0.00000000 Z=0.66666667
> Nd1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 60.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT=-2
> Mn1 NPT= 781 R0=0.00005000 RMT= 1.9200 Z: 25.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.50000000 Y=0.50000000 Z=0.83333333
> MULT= 2 ISPLIT=-2
> -3: X=0.50000000 Y=0.50000000 Z=0.16666667
> Mn2 NPT= 781 R0=0.00005000 RMT= 1.9200 Z: 25.0
> 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=0.33333333
> MULT= 2 ISPLIT=-2
> -4: X=0.50000000 Y=0.50000000 Z=0.66666667
> O 1 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.50000000 Y=0.00000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -5: X=0.00000000 Y=0.50000000 Z=0.50000000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.00000000 Y=0.50000000 Z=0.83333333
> MULT= 4 ISPLIT= 8
> -6: X=0.00000000 Y=0.50000000 Z=0.16666667
> -6: X=0.50000000 Y=0.00000000 Z=0.83333333
> -6: X=0.50000000 Y=0.00000000 Z=0.16666667
> O 3 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> O 4 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Sr1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 38.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 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 1 0 0.00000000
> 0 0-1 0.00000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 6
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 7
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 8
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 9
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 10
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 11
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 12
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 13
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 14
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 15
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 16
> *********************************************************************
> *********************************************************************
> case.in1_st
> *******************************************************************
> WFFIL (WFPRI, SUPWF)
> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 0.30 0.000 CONT 0
> 0 -2.95 0.005 STOP 0
> 1 -1.48 0.010 CONT 0
> 1 0.30 0.000 CONT 0
> 3 0.30 0.010 CONT 1
> 2 0.30 0.010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 0.30 0.000 CONT 0
> 0 -6.12 0.005 STOP 0
> 1 0.30 0.000 CONT 0
> 1 -3.79 0.005 STOP 0
> 2 0.30 0.010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 0.30 0.000 CONT 0
> 0 -6.12 0.005 STOP 0
> 1 0.30 0.000 CONT 0
> 1 -3.79 0.005 STOP 0
> 2 0.30 0.010 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 -1.55 0.010 CONT 0
> 0 0.30 0.000 CONT 0
> 1 0.30 0.000 CONT 0
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 -1.55 0.010 CONT 0
> 0 0.30 0.000 CONT 0
> 1 0.30 0.000 CONT 0
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 -1.55 0.010 CONT 0
> 0 0.30 0.000 CONT 0
> 1 0.30 0.000 CONT 0
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 -1.55 0.010 CONT 0
> 0 0.30 0.000 CONT 0
> 1 0.30 0.000 CONT 0
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW) 0 0.30 0.000 CONT 0
> 0 -2.70 0.005 STOP 0
> 1 -1.35 0.010 CONT 0
> 1 0.30 0.000 CONT 0
> K-VECTORS FROM UNIT:4 -12.0 2.0 162 emin/emax/nband
> *********************************************************************
> The K-points in BZ are varied in the range of 500 to 2500, in order to find
> a appropriate setting. In my opinion, the total energies tend to be
> identical with increasing k-pionts. However, it is not the case. Are there
> some errors in my input files? ***************************
> BZ IBZ Total Energy
> 500 (42) -53187.869514 Ry
> 800 (56) -53187.869545 Ry
> 1000 (56) -53187.869236 Ry
> 1500 (108) -53187.882254 Ry
> 2000 (135) -53187.865566 Ry
> 2500 (165) -53187.869175 Ry
> ***************************
>
> 2. GGA+U scheme are employed to compute the antiferromagnetic
> Nd2SrMn3O9, in which the moments of Nd and Mn sublattce align antiparallel,
> with the command runsp_lapw. The electronic con- figuration of Nd in
> case.inst is changed to form the antiferromagnetic arrangement of Nd and Mn
> sublattice. The computational details are similar with 1st question, except
> for case.inst, case.indm and case.inorb. The spin-orbit coupling is not
> included now, in order to check whether the magnetic and electronic
> structures can give me reasonable results without SO coupling.
> *********************************************************************
> case.inst
> *******************************************************************
> Nd 1
> Xe 4
> 4, 3,0.0 N
> 4, 3,3.0 N
> 4,-4,0.0 N
> 4,-4,0.0 N
> 5, 2,0.0 N
> 5, 2,1.0 N
> 6,-1,1.0 N
> 6,-1,1.0 N
> Mn 1
> Ar 3
> 3, 2,2.0 N
> 3, 2,0.0 N
> 3,-3,3.0 N
> 3,-3,0.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> Mn 2
> Ar 3
> 3, 2,2.0 N
> 3, 2,0.0 N
> 3,-3,3.0 N
> 3,-3,0.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> O 1
> He 3
> 2,-1,1.0 N
> 2,-1,1.0 N
> 2, 1,1.0 N
> 2, 1,1.0 N
> 2,-2,2.0 N
> 2,-2,0.0 N
> O 2
> He 3
> 2,-1,1.0 N
> 2,-1,1.0 N
> 2, 1,1.0 N
> 2, 1,1.0 N
> 2,-2,2.0 N
> 2,-2,0.0 N
> O 3
> He 3
> 2,-1,1.0 N
> 2,-1,1.0 N
> 2, 1,1.0 N
> 2, 1,1.0 N
> 2,-2,2.0 N
> 2,-2,0.0 N
> O 4
> He 3
> 2,-1,1.0 N
> 2,-1,1.0 N
> 2, 1,1.0 N
> 2, 1,1.0 N
> 2,-2,2.0 N
> 2,-2,0.0 N
> Sr 1
> Kr 1
> 5,-1,1.0 N
> 5,-1,1.0 N
> **** End of Input
> **** End of Input
> *********************************************************************
> *********************************************************************
> case.indm
> *******************************************************************
> 1 3 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 1 1 3 iatom nlorb, lorb
> 2 1 2 iatom nlorb, lorb
> 3 1 2 iatom nlorb, lorb
> 1 nsic 0..AFM, 1..SIC, 2..HFM
> 0.652 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and
> J=0 0.463 0.00 U J
> 0.463 0.00 U J
> *********************************************************************
> *********************************************************************
> case.inorb
> *******************************************************************
> 1 3 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 1 1 3 iatom nlorb, lorb
> 2 1 2 iatom nlorb, lorb
> 3 1 2 iatom nlorb, lorb
> 1 nsic 0..AFM, 1..SIC, 2..HFM
> 0.652 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and
> J=0 0.463 0.00 U J
> 0.463 0.00 U J
> *********************************************************************
> The total energy fluctuate remarkably even for hundreds of mRy, leading
> to non-convergence. Are there some errors in my input files? Which
> parameter in my input files should be tuned to improve the convergence?
> Thanks in advance!
> Best regards!
> Yours
> sincerely Lin Zhu
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