[Wien] two questions
朱林
vicky54 at 163.com
Thu Jan 8 04:24:48 CET 2009
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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