[Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?
Dinesh Yadav
yadavdk072 at gmail.com
Sat Oct 6 19:53:43 CEST 2018
Dear WIEN2k experts and users,
I want to vary spin magnetic moment of individual atoms with
changing in
case.dmatup/dn files. For now, I want to perform on EuTiO3. In GGA
calculation spin mag. moment of Eu=6.68
But I want to reduce magnetic moment of Eu by 2 by GGA+U calculations.
What should I do?
How to edit case.dmatup/dn files for desired moment?
case.dmatup/dn and case.scfdmup/dn are appended below respectively;
Anyone can Kindly help me.
Thanks in advance !!
case.dmatup:
1 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
9.65529425E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.19036007E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.75998613E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.57972051E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.46347865E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.76865431E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.57972051E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.75998613E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.19036007E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.46347865E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.65529425E-01 0.00000000E+00
2 atom density matrix
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
1.48038801E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.86922705E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.29346543E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66731060E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.29346543E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00
1.86922705E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.48038801E-01 0.00000000E+00
case.dmatdn:
1 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
2.74084307E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.34319867E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.64228967E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.63870114E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.73869512E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.39405544E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
-1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.63870114E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.64228967E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.34319867E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.73869512E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.74084307E-03 0.00000000E+00
2 atom density matrix
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
1.19798713E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.36955963E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.61031131E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.63494319E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.61031131E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00
4.36955963E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.19798713E-01 0.00000000E+00
case.scfdmup:
Density matrix UPUP block, real part. L= 3
0.96542 0.00000 -0.00000 -0.00000 0.01470 -0.00000 -0.00000
0.00000 0.91885 -0.00000 -0.00000 -0.00000 0.02758 0.00000
0.00000 -0.00000 0.95782 -0.00000 0.00000 0.00000 0.01470
-0.00000 0.00000 -0.00000 0.97681 0.00000 0.00000 0.00000
0.01470 -0.00000 0.00000 0.00000 0.95782 0.00000 0.00000
-0.00000 0.02758 0.00000 -0.00000 0.00000 0.91885 -0.00000
-0.00000 0.00000 0.01470 0.00000 -0.00000 -0.00000 0.96542
Density matrix, imag part
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
:TRA001: TRACE of UPUP MATRIX= 6.66100 0.00000
:POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000
-0.00000
:ORB001: ORBITAL MOMENT: 0.00000 0.00000 -0.00000 PROJECTION ON M
-0.00000
:SPI001: SPIN MOMENT: -0.00000 0.00000 -6.66100 PROJECTION ON M
-6.66100
Density matrix UPUP block, real part. L= 2
0.14814 0.00000 0.00000 0.00000 0.01858
0.00000 0.12956 -0.00000 0.00000 -0.00000
-0.00000 -0.00000 0.16672 0.00000 -0.00000
0.00000 0.00000 0.00000 0.12956 -0.00000
0.01858 -0.00000 0.00000 -0.00000 0.14814
Density matrix, imag part
0.00000 0.00000 -0.00000 -0.00000 0.00000
0.00000 -0.00000 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.00000 -0.00000
:TRA002: TRACE of UPUP MATRIX= 0.72212 0.00000
:POM002UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000
0.00000
:ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M
0.00000
:SPI002: SPIN MOMENT: -0.00000 0.00000 -0.72212 PROJECTION ON M
-0.72212
case.scfdmdn:
Density matrix UPUP block, real part. L= 3
0.00275 0.00000 -0.00000 0.00000 -0.00175 -0.00000 -0.00000
0.00000 0.00336 0.00000 0.00000 -0.00000 0.00165 0.00000
0.00000 0.00000 0.00365 0.00000 -0.00000 0.00000 -0.00175
0.00000 0.00000 0.00000 0.00140 -0.00000 0.00000 -0.00000
-0.00175 -0.00000 -0.00000 -0.00000 0.00365 -0.00000 0.00000
-0.00000 0.00165 0.00000 0.00000 -0.00000 0.00336 -0.00000
-0.00000 0.00000 -0.00175 -0.00000 -0.00000 -0.00000 0.00275
Density matrix, imag part
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
:TRA001: TRACE of UPUP MATRIX= 0.02092 0.00000
:POM001UP ORBITAL MOMENT in global orthog. system= -0.00000 -0.00000
-0.00000
:ORB001: ORBITAL MOMENT: -0.00000 -0.00000 -0.00000 PROJECTION ON M
-0.00000
:SPI001: SPIN MOMENT: -0.00000 0.00000 -0.02092 PROJECTION ON M
-0.02092
Density matrix UPUP block, real part. L= 2
0.11976 0.00000 -0.00000 -0.00000 0.04373
0.00000 0.07603 -0.00000 -0.00000 0.00000
0.00000 -0.00000 0.16350 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.07603 -0.00000
0.04373 0.00000 -0.00000 -0.00000 0.11976
Density matrix, imag part
-0.00000 0.00000 -0.00000 -0.00000 0.00000
-0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000
:TRA002: TRACE of UPUP MATRIX= 0.55509 0.00000
:POM002UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000
0.00000
:ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M
0.00000
:SPI002: SPIN MOMENT: -0.00000 0.00000 -0.55509 PROJECTION ON M
-0.55509
Regards,
Dinesh yadav
Central Department of Physics,
Tribhuvan University, Kathmandu.
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