Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Laurence Marks]

I suggest MSEC3 (rather than MSEC1). Hopefully MSEC1 still works, but I do
not really support it so it can go wrong.

On Mon, Nov 5, 2018 at 9:18 AM t...@theochem.tuwien.ac.at <
t...@theochem.tuwien.ac.at> wrote:

> For me this is a bit surprising to see such large :DIS when
> :ENE and :FER seem to be so well converged. In addition
> to what others have proposed in previous emails, like using
> TEMP in case.in2, I would suggest to use MSEC1 (instead of MSR1)
> in case.inm (this is just an idea for some experiment).
>
> FT
>
> On Monday 2018-11-05 15:56, Kefeng wang wrote:
>
> >Date: Mon, 5 Nov 2018 15:56:10
> >From: Kefeng wang 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: wien@zeus.theochem.tuwien.ac.at
> >Subject: Re: [Wien] problems with convergence of SCF for AFM HoPtBi
> >
> >Dear Dr. Tran,
> >Due to the limit of the size of the mail, I can only show the DIS and ENE
> for the last 10 iterations.
> >
> >:DIS  :  CHARGE DISTANCE   (  0.320257 for atom4 spin 1)
>  0.184298
> >:DIS  :  CHARGE DISTANCE   (  0.234098 for atom4 spin 1)
>  0.099929
> >:DIS  :  CHARGE DISTANCE   (  0.267974 for atom4 spin 1)
>  0.131003
> >:DIS  :  CHARGE DISTANCE   (  0.265089 for atom4 spin 1)
>  0.148614
> >:DIS  :  CHARGE DISTANCE   (  0.139098 for atom3 spin 2)
>  0.090299
> >:DIS  :  CHARGE DISTANCE   (  0.112944 for atom4 spin 1)
>  0.124518
> >:DIS  :  CHARGE DISTANCE   (  0.049563 for atom4 spin 2)
>  0.085984
> >:DIS  :  CHARGE DISTANCE   (  0.053754 for atom3 spin 2)
>  0.095868
> >:DIS  :  CHARGE DISTANCE   (  0.109521 for atom3 spin 2)
>  0.109723
> >:DIS  :  CHARGE DISTANCE   (  0.111655 for atom4 spin 1)
>  0.110715
> >
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57163517
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57048683
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57105811
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57078343
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57000214
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57025711
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57019130
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57020222
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57007722
> >:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57002210
> >
> >Wang
> >
> >On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang  wrote:
> >  Dear all,
> >I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been achieved
> >using 8000 k points while for the AFM case, it is not convergent at all
> using 4096 k points after 100 iterations. The charge and energy keep
> fluctuating.
> >However, for GdPtBi with the same lattice structure and AFM order, the
> corresponding calculations are convergent.  I felt very confused. Thanks a
> lot for
> >your help!
> >
> >
> >The struct file for HoPtBi is shown below:
> >
> >R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> >MODE OF CALC=RELA unit=bohr
> >  8.860595  8.860595 43.407874 90.00 90.00120.00
> >ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
> >  MULT= 1  ISPLIT= 4
> >Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> >LOCAL ROT MATRIX:1.000 0.000 0.000
> > 0.000 1.000 0.000
> > 0.000 0.000 1.000
> >ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
> >  MULT= 1  ISPLIT= 4
> >Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> >LOCAL ROT MATRIX:1.000 0.000 0.000
> > 0.000 1.000 0.000
> > 0.000 0.000 1.000
> >ATOM  -3: X=0. Y=0. Z=0.
> >  MULT= 1  ISPLIT= 4
> >Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> >LOCAL ROT MATRIX:1.000 0.000 0.000
> > 0.000 1.000 0.000
> > 0.000 0.000 1.000
> >ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
> >  MULT= 1  ISPLIT= 4
> >Ho2NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> >LOCAL ROT MATRIX:1.000 0.000 0. 0.000
> 0.000 1.000
> >ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
> >  MULT= 1  ISPLIT= 4
> >Bi1NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> >LOCAL ROT MATRIX:1.000 0.000 0.000
> > 0.000 1.000 0.000
> > 0.000 0.000 1.000
> >ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
> >  MULT= 1  ISPLIT= 4
> >Bi2NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> >LOCAL ROT MATRIX:1.000 0.000 0.000
> > 0.000 1.000 0.000
> > 

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[tran]

For me this is a bit surprising to see such large :DIS when
:ENE and :FER seem to be so well converged. In addition
to what others have proposed in previous emails, like using
TEMP in case.in2, I would suggest to use MSEC1 (instead of MSR1)
in case.inm (this is just an idea for some experiment).

FT

On Monday 2018-11-05 15:56, Kefeng wang wrote:


Date: Mon, 5 Nov 2018 15:56:10
From: Kefeng wang 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] problems with convergence of SCF for AFM HoPtBi

Dear Dr. Tran,
Due to the limit of the size of the mail, I can only show the DIS and ENE for 
the last 10 iterations.

:DIS  :  CHARGE DISTANCE       (  0.320257 for atom    4 spin 1)       0.184298
:DIS  :  CHARGE DISTANCE       (  0.234098 for atom    4 spin 1)       0.099929
:DIS  :  CHARGE DISTANCE       (  0.267974 for atom    4 spin 1)       0.131003
:DIS  :  CHARGE DISTANCE       (  0.265089 for atom    4 spin 1)       0.148614
:DIS  :  CHARGE DISTANCE       (  0.139098 for atom    3 spin 2)       0.090299
:DIS  :  CHARGE DISTANCE       (  0.112944 for atom    4 spin 1)       0.124518
:DIS  :  CHARGE DISTANCE       (  0.049563 for atom    4 spin 2)       0.085984
:DIS  :  CHARGE DISTANCE       (  0.053754 for atom    3 spin 2)       0.095868
:DIS  :  CHARGE DISTANCE       (  0.109521 for atom    3 spin 2)       0.109723
:DIS  :  CHARGE DISTANCE       (  0.111655 for atom    4 spin 1)       0.110715

:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57163517
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57048683
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57105811
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57078343
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57000214
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57025711
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57019130
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57020222
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57007722
:ENE  : ** TOTAL ENERGY IN Ry =      -210627.57002210

Wang

On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang  wrote:
 Dear all,
I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the 
Non-magnetic case, the convergence for the SCF calculation has been achieved
using 8000 k points while for the AFM case, it is not convergent at all using 
4096 k points after 100 iterations. The charge and energy keep fluctuating.
However, for GdPtBi with the same lattice structure and AFM order, the 
corresponding calculations are convergent.  I felt very confused. Thanks a lot 
for
your help!


The struct file for HoPtBi is shown below:

R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
MODE OF CALC=RELA unit=bohr
  8.860595  8.860595 43.407874 90.00 90.00120.00
ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
          MULT= 1          ISPLIT= 4
Pt1        NPT=  781  R0=.05000 RMT= 2.5     Z:  78.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                     0.000 1.000 0.000
                     0.000 0.000 1.000
ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
          MULT= 1          ISPLIT= 4
Pt2        NPT=  781  R0=.05000 RMT= 2.5     Z:  78.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                     0.000 1.000 0.000
                     0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.
          MULT= 1          ISPLIT= 4
Ho1        NPT=  781  R0=.1 RMT= 2.5     Z:  67.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                     0.000 1.000 0.000
                     0.000 0.000 1.000
ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
          MULT= 1          ISPLIT= 4
Ho2        NPT=  781  R0=.1 RMT= 2.5     Z:  67.
LOCAL ROT MATRIX:    1.000 0.000 0.                     0.000 
0.000 1.000
ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
          MULT= 1          ISPLIT= 4
Bi1        NPT=  781  R0=.05000 RMT= 2.5     Z:  83.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                     0.000 1.000 0.000
                     0.000 0.000 1.000
ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
          MULT= 1          ISPLIT= 4
Bi2        NPT=  781  R0=.05000 RMT= 2.5     Z:  83.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                     0.000 1.000 0.000
                     0.000 0.000 1.000
   6      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
       1
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
       2
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
       3
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
       4
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
       5
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
       6

Best,
Wang

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Laurence Marks]

What you sent shows that the magnetic moments are "Walking". They were 3.77
at the start of what you sent, and are starting to converge to 3.74 at the
end. :FER shows similar behavior. This is *not* oscillation -- do not just
look at :DIS and :ENE.

HDLO are described in the user guide but not in any detail. (Note to Peter,
something more specific would be useful). As a simple example for just one
atom in case.in1, below I added a HDLO for the d level:

0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30
0. CONT 1 0 -7.77 0.0001 STOP 1 1 0.30 0. CONT 1 1 -4.80 0.0001
STOP 1 2 0.30 0.0010 CONT 1
20.30  0. CONT 2  << Added HDLO here

Don't just copy this, read the UG.

N.B., changing to TEMPS might help as well (crossing email from Peter). I
suggest TEMPS, as TEMP is problematic with the PORT minimizer (it is OK
with MSR1a). Reduce the temperature to 0.0018 (room temperature) or switch
to TETRA when it is converged.

On Mon, Nov 5, 2018 at 8:52 AM Kefeng wang  wrote:

> Dear Professor Laurence Marks,
>
>
> Thanks a lot for your great suggestions. I use runsp to perform the 
> calculations. In additon, could you kindly tell me where I can get the 
> information for HDLO?
>
>
>
> Moments for spin-up Ho  for the last 20 cycles are as follows:
>
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.77299
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.76265
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75577
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75164
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75338
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75128
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75945
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75596
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75285
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75474
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75939
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75724
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75283
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74206
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74114
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74064
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74125
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74089
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74351
> :MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74294
>
>
> What can we get from that? I am confused. Due to the limit of the size of 
> mail, I will show the change of Fermi energy in the next mail.
>
>
> Best,
>
> 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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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

Dear Xavier,

I am trying to do DFT+SOC and DFT+SOC+U. Thank you very much for your great
suggestions.

Best,
Wang

On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang  wrote:

> Dear all,
>
> I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been
> achieved using 8000 k points while for the AFM case, it is not convergent
> at all using 4096 k points after 100 iterations. The charge and energy keep
> fluctuating. However, for GdPtBi with the same lattice structure and AFM
> order, the corresponding calculations are convergent.  I felt very
> confused. Thanks a lot for your help!
>
>
> The struct file for HoPtBi is shown below:
>
> R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> MODE OF CALC=RELA unit=bohr
>   8.860595  8.860595 43.407874 90.00 90.00120.00
> ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
>   MULT= 1  ISPLIT= 4
> Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
>   MULT= 1  ISPLIT= 4
> Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 4
> Ho2NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0. 0.000
> 0.000 1.000
> ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
>   MULT= 1  ISPLIT= 4
> Bi1NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 4
> Bi2NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>6  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>2
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>3
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>4
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.
>5
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>6
>
> Best,
> Wang
>
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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Peter Blaha]

Switch to TEMP 0.006, this should help convergence.

On 11/5/18 3:53 PM, Kefeng wang wrote:

Dear Professor Laurence Marks,


Thanks a lot for your great suggestions. I use runsp to perform the 
calculations. In additon, could you kindly tell me where I can get the 
information for HDLO?




Moments for spin-up Ho  for the last 20 cycles are as follows:

:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.77299 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.76265 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75577 
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75164 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.75338 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75128 
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75945 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.75596 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75285 
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75474 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.75939 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75724 
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.75283 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.74206 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74114 
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74064 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.74125 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74089 
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 3.74351 :MMI003: MAGNETIC MOMENT 
IN SPHERE 3 = 3.74294



What can we get from that? I am confused. Due to the limit of the size 
of mail, I will show the change of Fermi energy in the next mail.



Best,

Wang


On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang > wrote:


Dear all,

I am using wien17.1 to perform the DFT calculations for  HoPtBi. For
the Non-magnetic case, the convergence for the SCF calculation has
been achieved using 8000 k points while for the AFM case, it is not
convergent at all using 4096 k points after 100 iterations. The
charge and energy keep fluctuating. However, for GdPtBi with the
same lattice structure and AFM order, the corresponding calculations
are convergent.  I felt very confused. Thanks a lot for your help!


The struct file for HoPtBi is shown below:

R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
MODE OF CALC=RELA unit=bohr
   8.860595  8.860595 43.407874 90.00 90.00120.00
ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
           MULT= 1          ISPLIT= 4
Pt1        NPT=  781  R0=.05000 RMT= 2.5     Z:  78.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
           MULT= 1          ISPLIT= 4
Pt2        NPT=  781  R0=.05000 RMT= 2.5     Z:  78.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.
           MULT= 1          ISPLIT= 4
Ho1        NPT=  781  R0=.1 RMT= 2.5     Z:  67.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
           MULT= 1          ISPLIT= 4
Ho2        NPT=  781  R0=.1 RMT= 2.5     Z:  67.
LOCAL ROT MATRIX:    1.000 0.000 0.   
  0.000 0.000 1.000

ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
           MULT= 1          ISPLIT= 4
Bi1        NPT=  781  R0=.05000 RMT= 2.5     Z:  83.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
           MULT= 1          ISPLIT= 4
Bi2        NPT=  781  R0=.05000 RMT= 2.5     Z:  83.
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
    6      NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
        1
  0 0 1 0.
  1 0 0 0.
  0 1 0 0.
        2
  0 1 0 0.
  0 0 1 0.
  1 0 0 0.
        3
  0 1 0 0.
  1 0 0 0.
  0 0 1 0.
        4
  1 0 0 0.
  0 0 1 0.
  0 1 0 0.
        5
  0 0 1 0.
  0 1 0 0.
  1 0 0 0.
        6

Best,
Wang


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Re: [Wien] Problem with LDA+U with Core Hole

[Peter Blaha]

It depends on the case if you should add the electron in case.inm or 
case.in2.
When the excitation in the experiment really goes mainly into states 
just above EF, I'd put this electron into in2; if the electron goes 
somewhere else, I'd use inm.
Eg:  NiO:  O-K edge goes into unoccupied O-2p states, but NiO has very 
little O-2p character in the conduction band. So when you add the e in 
case.in2, you will occupy mainly Ni-d, which is not what happens in 
experiment. So put it into case.inm. On the other hand, for a Ni-L edge, 
I'd put it into the case.in2 file.


In any case, the effect is usually small and supercell size might be 
more important.


On 11/5/18 2:07 PM, Laurence Marks wrote:
 From what you wrote it appears that you are adding the core hole at the 
start of the calculation. I suggest that instead you first converge your 
supercell as a normal calculation, save it, then add your core hole (or 
fractional core hole, e.g. 1/2 for Slater method).


N.B., the background charge is added to case.inm, to my knowledge it is 
incorrect to change case.in2(c).


N.N.B., remember that for a spin-polarized calculation you need to do 
two calculations, one with a core hole in case.incup and one with a core 
hold in case.incdn. You will also need to be careful with telnes since 
it does not seem to automatically pickup the case.inc(up/dn) so you have 
to do it by hand.


On Mon, Nov 5, 2018 at 5:17 AM catalina coll > wrote:


Dear all,

I'm trying to perform a LDA+U with Core Hole calculation of
rombohedral LuFe2O4 using WIEN2k_13.1.

First, I did the LDA+U calculation without core hole and it converged.

Then, I wanted to improve the results for the ELNES with core hole
and I've followed the steps of the UG, but the simulations stops
because of the presence of ghost bands.

Basically, I followed this steps:
1. make a supercell and remove symmetry by the change of the name of
one atom.
2. init_lapw
3. add an electron on .in2c (or in .inm) and remove one on .inc
4. runsp_c_lapw -orb -p...

In order to solve the problem I have been trying to modifying the
.in1c like is said on the FAQ and also I have tried changing the
size of my supercell (for a smaller supercell the ghost band appear
later).

Do you have any suggestions for me?

Thanks a lot,

-- 



Catalina Coll

PhD Candidate

LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology
and Nanoscopies for electrophotonic Devices IN2UB - Institute of
Nanoscience and Nanotechnology

Departament d'Enginyeria Electrònica i Biomèdica - Universitat de
Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403 91 75



--
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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  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

Fermi energy  for the last 20 cycles are as follows:

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5662667548
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5662667548
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5721047722
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5721047722
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5756868976
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5756868976
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5795704932
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5795704932
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5772524846
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5772524846
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5787167153
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5787167153
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5783183635

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5787167153
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5783183635
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5783183635
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5808046054
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5808046054
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5824255763
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5824255763
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5810426738
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5810426738
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5824489660
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5824489660
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5849447037
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5849447037
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5779989935
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5779989935
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5787587984
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5787587984
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5731964512
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5731964512
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5742282517
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5742282517
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5738107431
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5738107431
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5752780477
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5752780477
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5745195356
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5745195356



Best,

Wang


On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang  wrote:

> Dear all,
>
> I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been
> achieved using 8000 k points while for the AFM case, it is not convergent
> at all using 4096 k points after 100 iterations. The charge and energy keep
> fluctuating. However, for GdPtBi with the same lattice structure and AFM
> order, the corresponding calculations are convergent.  I felt very
> confused. Thanks a lot for your help!
>
>
> The struct file for HoPtBi is shown below:
>
> R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> MODE OF CALC=RELA unit=bohr
>   8.860595  8.860595 43.407874 90.00 90.00120.00
> ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
>   MULT= 1  ISPLIT= 4
> Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
>   MULT= 1  ISPLIT= 4
> Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 4
> Ho2NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0. 0.000
> 0.000 1.000
> ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
>   MULT= 1  ISPLIT= 4
> Bi1NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 4
> Bi2NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>6  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>2
>  0 1 0 0.
>  0 0 1 

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

Dear Dr. Tran,

Due to the limit of the size of the mail, I can only show the DIS and ENE
for the last 10 iterations.

:DIS  :  CHARGE DISTANCE   (  0.320257 for atom4 spin 1)   0.184298
:DIS  :  CHARGE DISTANCE   (  0.234098 for atom4 spin 1)   0.099929
:DIS  :  CHARGE DISTANCE   (  0.267974 for atom4 spin 1)   0.131003
:DIS  :  CHARGE DISTANCE   (  0.265089 for atom4 spin 1)   0.148614
:DIS  :  CHARGE DISTANCE   (  0.139098 for atom3 spin 2)   0.090299
:DIS  :  CHARGE DISTANCE   (  0.112944 for atom4 spin 1)   0.124518
:DIS  :  CHARGE DISTANCE   (  0.049563 for atom4 spin 2)   0.085984
:DIS  :  CHARGE DISTANCE   (  0.053754 for atom3 spin 2)   0.095868
:DIS  :  CHARGE DISTANCE   (  0.109521 for atom3 spin 2)   0.109723
:DIS  :  CHARGE DISTANCE   (  0.111655 for atom4 spin 1)   0.110715
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57163517
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57048683
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57105811
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57078343
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57000214
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57025711
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57019130
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57020222
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57007722
:ENE  : ** TOTAL ENERGY IN Ry =  -210627.57002210

Wang


On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang  wrote:

> Dear all,
>
> I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been
> achieved using 8000 k points while for the AFM case, it is not convergent
> at all using 4096 k points after 100 iterations. The charge and energy keep
> fluctuating. However, for GdPtBi with the same lattice structure and AFM
> order, the corresponding calculations are convergent.  I felt very
> confused. Thanks a lot for your help!
>
>
> The struct file for HoPtBi is shown below:
>
> R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> MODE OF CALC=RELA unit=bohr
>   8.860595  8.860595 43.407874 90.00 90.00120.00
> ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
>   MULT= 1  ISPLIT= 4
> Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
>   MULT= 1  ISPLIT= 4
> Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 4
> Ho2NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0. 0.000
> 0.000 1.000
> ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
>   MULT= 1  ISPLIT= 4
> Bi1NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 4
> Bi2NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>6  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>2
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>3
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>4
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.
>5
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>6
>
> Best,
> Wang
>
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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Kefeng wang]

Dear Professor Laurence Marks,


Thanks a lot for your great suggestions. I use runsp to perform the
calculations. In additon, could you kindly tell me where I can get the
information for HDLO?



Moments for spin-up Ho  for the last 20 cycles are as follows:

:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.77299
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.76265
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75577
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75164
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75338
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75128
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75945
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75596
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75285
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75474
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75939
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75724
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.75283
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74206
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74114
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74064
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74125
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74089
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74351
:MMI003: MAGNETIC MOMENT IN SPHERE   3=3.74294


What can we get from that? I am confused. Due to the limit of the size
of mail, I will show the change of Fermi energy in the next mail.


Best,

Wang


On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang  wrote:

> Dear all,
>
> I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been
> achieved using 8000 k points while for the AFM case, it is not convergent
> at all using 4096 k points after 100 iterations. The charge and energy keep
> fluctuating. However, for GdPtBi with the same lattice structure and AFM
> order, the corresponding calculations are convergent.  I felt very
> confused. Thanks a lot for your help!
>
>
> The struct file for HoPtBi is shown below:
>
> R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> MODE OF CALC=RELA unit=bohr
>   8.860595  8.860595 43.407874 90.00 90.00120.00
> ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
>   MULT= 1  ISPLIT= 4
> Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
>   MULT= 1  ISPLIT= 4
> Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 4
> Ho2NPT=  781  R0=.1 RMT= 2.5 Z:  67.
> LOCAL ROT MATRIX:1.000 0.000 0. 0.000
> 0.000 1.000
> ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
>   MULT= 1  ISPLIT= 4
> Bi1NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 4
> Bi2NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>6  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>2
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>3
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>4
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.
>5
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>6
>
> Best,
> Wang
>
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Re: [Wien] Problem with LDA+U with Core Hole

[catalina coll]

Thanks a lot, I will try that.


Missatge de Laurence Marks  del dia dl., 5 de
nov. 2018 a les 14:08:

> From what you wrote it appears that you are adding the core hole at the
> start of the calculation. I suggest that instead you first converge your
> supercell as a normal calculation, save it, then add your core hole (or
> fractional core hole, e.g. 1/2 for Slater method).
>
> N.B., the background charge is added to case.inm, to my knowledge it is
> incorrect to change case.in2(c).
>
> N.N.B., remember that for a spin-polarized calculation you need to do two
> calculations, one with a core hole in case.incup and one with a core hold
> in case.incdn. You will also need to be careful with telnes since it does
> not seem to automatically pickup the case.inc(up/dn) so you have to do it
> by hand.
>
> On Mon, Nov 5, 2018 at 5:17 AM catalina coll  wrote:
>
>> Dear all,
>>
>> I'm trying to perform a LDA+U with Core Hole calculation of rombohedral
>> LuFe2O4 using WIEN2k_13.1.
>>
>> First, I did the LDA+U calculation without core hole and it converged.
>>
>> Then, I wanted to improve the results for the ELNES with core hole and
>> I've followed the steps of the UG, but the simulations stops because of the
>> presence of ghost bands.
>>
>> Basically, I followed this steps:
>> 1. make a supercell and remove symmetry by the change of the name of one
>> atom.
>> 2. init_lapw
>> 3. add an electron on .in2c (or in .inm) and remove one on .inc
>> 4. runsp_c_lapw -orb -p...
>>
>> In order to solve the problem I have been trying to modifying the .in1c
>> like is said on the FAQ and also I have tried changing the size of my
>> supercell (for a smaller supercell the ghost band appear later).
>>
>> Do you have any suggestions for me?
>>
>> Thanks a lot,
>>
>> --
>>
>>
>> Catalina Coll
>>
>> PhD Candidate
>>
>> LENS - Laboratory of Electron Nanoscopy
>> MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices
>> IN2UB - Institute of Nanoscience and Nanotechnology
>>
>>
>> Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona
>> c/ Martí i Franquès 1
>> 08028 Barcelona
>> Tel: (+34) 93 403 91 75
>>
>>
>
> --
> 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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 


Catalina Coll

PhD Candidate

LENS - Laboratory of Electron Nanoscopy
MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices
IN2UB - Institute of Nanoscience and Nanotechnology


Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona
c/ Martí i Franquès 1
08028 Barcelona
Tel: (+34) 93 403 91 75
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Re: [Wien] Problem with LDA+U with Core Hole

[Laurence Marks]

>From what you wrote it appears that you are adding the core hole at the
start of the calculation. I suggest that instead you first converge your
supercell as a normal calculation, save it, then add your core hole (or
fractional core hole, e.g. 1/2 for Slater method).

N.B., the background charge is added to case.inm, to my knowledge it is
incorrect to change case.in2(c).

N.N.B., remember that for a spin-polarized calculation you need to do two
calculations, one with a core hole in case.incup and one with a core hold
in case.incdn. You will also need to be careful with telnes since it does
not seem to automatically pickup the case.inc(up/dn) so you have to do it
by hand.

On Mon, Nov 5, 2018 at 5:17 AM catalina coll  wrote:

> Dear all,
>
> I'm trying to perform a LDA+U with Core Hole calculation of rombohedral
> LuFe2O4 using WIEN2k_13.1.
>
> First, I did the LDA+U calculation without core hole and it converged.
>
> Then, I wanted to improve the results for the ELNES with core hole and
> I've followed the steps of the UG, but the simulations stops because of the
> presence of ghost bands.
>
> Basically, I followed this steps:
> 1. make a supercell and remove symmetry by the change of the name of one
> atom.
> 2. init_lapw
> 3. add an electron on .in2c (or in .inm) and remove one on .inc
> 4. runsp_c_lapw -orb -p...
>
> In order to solve the problem I have been trying to modifying the .in1c
> like is said on the FAQ and also I have tried changing the size of my
> supercell (for a smaller supercell the ghost band appear later).
>
> Do you have any suggestions for me?
>
> Thanks a lot,
>
> --
>
>
> Catalina Coll
>
> PhD Candidate
>
> LENS - Laboratory of Electron Nanoscopy
> MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices
> IN2UB - Institute of Nanoscience and Nanotechnology
>
>
> Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona
> c/ Martí i Franquès 1
> 08028 Barcelona
> Tel: (+34) 93 403 91 75
>
>

-- 
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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Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Anup Shakya]

Dear Prof Blaha,

I have performed non magnetic spin polarized calculations using
runsp_c_lapw -orb. I have not shifted the k-mesh for FS calculations. I
couldn't use the command x kgen -so for FS calculations as I got the
following error.
forrtl: severe (24): end of file during read, unit 20, file/case.ksym
error command: /home/kbmaiti/wien2k/kgen kgen.def failed.
So I used x kgen 3 kpoints no shift
x lapw1 - up
x lapwso
cp case.outputso case.output1
x lapw2 - so - fermi
I don't think there is any problem with the FS calculations as it is
matching with the bandstructure calculations. The only problem is the
lowering of the symmetry with SOC from 48 to 16 number of symmetry
operations though the structure is still cubic for magnetization direction
along 0 0 1 axis. Due to this lowering of symmetry the band structure plot
along G-X and X-G is different. But experimentally if one measures the
bandstructure or the FS of this material it should be the same because
experimentally the structure is cubic. So my question is whether non
magnetic spin polarized calculations with U and SOC is at all reliable to
match or analyze the experimental results. The only reason for doing non
magnetic spin polarized calculations was to take into account the strong
correlation of R 4f states. I am confused. Please clarify.

Sincerely,
Anup Pradhan Sakhya





On Mon, Nov 5, 2018, 1:23 PM Anup Shakya  Dear All,
> I have done non-magnetic GGA+SOC+U calculations with U and J for a
> material containing rare earth element. Without SOC and U the Fermi surface
> is 4 fold symmetric but when I performed GGA+SOC+U calculations the Fermi
> surface is not 4 fold symmetric. Before applying SOC the position of the
> atoms were as follows:
> Atom X Mult =1  0.0  0.0   0.0
> Atom Y Mult 6  0.207   0.5  0.5
> After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as
> before but now the Y positions has split into two non-equivalent atoms as
> shown below.
> Atom Y 2 Mult 4 0.207   0.5  0.5
> Atom Y 3 Mult 2 0.5  0.5   0.207.
> The position and the multiplicity of X atom is unchanged. I think probably
> because of SOC the equivalent atoms have changed into non-equivalent atoms
> and led to the anisotropy in the band structure along the G-X and X-G
> direction and also 4 fold symmetry is not there in the Fermi surface
> calculations. But if I want to compare the obtained band structure or the
> Fermi surface with the ARPES results then it doesn't make sense because the
> Fermi surface should be 4 fold symmetric. I do not know what to do. If you
> need any more information then please let me know. Please provide some
> suggestions as to preserve the 4 fold symmetry along with GGA+SOC+U
> calculations. Any suggestion would be very much valuable for me.
>
> Sincerely,
> Anup Pradhan Sakhya,
> TIFR, India
>
>
>
>
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[Wien] Problem with LDA+U with Core Hole

[catalina coll]

Dear all,

I'm trying to perform a LDA+U with Core Hole calculation of rombohedral
LuFe2O4 using WIEN2k_13.1.

First, I did the LDA+U calculation without core hole and it converged.

Then, I wanted to improve the results for the ELNES with core hole and I've
followed the steps of the UG, but the simulations stops because of the
presence of ghost bands.

Basically, I followed this steps:
1. make a supercell and remove symmetry by the change of the name of one
atom.
2. init_lapw
3. add an electron on .in2c (or in .inm) and remove one on .inc
4. runsp_c_lapw -orb -p...

In order to solve the problem I have been trying to modifying the .in1c
like is said on the FAQ and also I have tried changing the size of my
supercell (for a smaller supercell the ghost band appear later).

Do you have any suggestions for me?

Thanks a lot,

-- 


Catalina Coll

PhD Candidate

LENS - Laboratory of Electron Nanoscopy
MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices
IN2UB - Institute of Nanoscience and Nanotechnology


Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona
c/ Martí i Franquès 1
08028 Barcelona
Tel: (+34) 93 403 91 75
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Re: [Wien] SCF is not converging for DFT+U calculations

[Peter Blaha]

Usually DFT+U calculations converge easier than GGA, since often they 
lead to an insulator, while plain GGA still gives a metal.


Without details one cannot help.
I'd try:

rm *.broy*
runsp 



On 11/5/18 9:29 AM, Riyajul Islam wrote:

Dear Wien2k users,
I am working on MnFe2O4 cubic structure on wien version 17.1 with OS 
centos7. I was running spin polarised calculations and SCF was well 
converged to 0.0001 Ry but SCF is not converging for DFT+U calculations. 
I have also tried by increasing to 80 iterations but it did not work. So 
what can I do to make it converge?


Thanking you
--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Peter Blaha]

One needs more information.

Just a few possibilities:

I do NOT understand how you did a "nonmagnetic" GGA+U calculation. It 
works ONLY in spinpolarized mode (but of course you can restrict the 
spin to zero)


Make sure that you do NOT use a   shifted k-mesh   for FS calculation.

And make sure you create the k-mesh ALWAYS with the   -so  switch

Of course, after initso, the symmetry MUST BE REDUCED (no longer Pm3m 
and 48 symmetry operations). The exact symmetry depends on the direction 
of magnetization.


Regards

On 11/5/18 8:53 AM, Anup Shakya wrote:

Dear All,
I have done non-magnetic GGA+SOC+U calculations with U and J for a 
material containing rare earth element. Without SOC and U the Fermi 
surface is 4 fold symmetric but when I performed GGA+SOC+U calculations 
the Fermi surface is not 4 fold symmetric. Before applying SOC the 
position of the atoms were as follows:

Atom X Mult =1  0.0      0.0       0.0
Atom Y Mult 6  0.207   0.5      0.5
After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as 
before but now the Y positions has split into two non-equivalent atoms 
as shown below.

Atom Y 2 Mult 4 0.207   0.5  0.5
Atom Y 3 Mult 2 0.5      0.5   0.207.
The position and the multiplicity of X atom is unchanged. I think 
probably because of SOC the equivalent atoms have changed into 
non-equivalent atoms and led to the anisotropy in the band structure 
along the G-X and X-G direction and also 4 fold symmetry is not there in 
the Fermi surface calculations. But if I want to compare the obtained 
band structure or the Fermi surface with the ARPES results then it 
doesn't make sense because the Fermi surface should be 4 fold symmetric. 
I do not know what to do. If you need any more information then please 
let me know. Please provide some suggestions as to preserve the 4 fold 
symmetry along with GGA+SOC+U calculations. Any suggestion would be very 
much valuable for me.


Sincerely,
Anup Pradhan Sakhya,
TIFR, India




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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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[Wien] SCF is not converging for DFT+U calculations

[Riyajul Islam]

Dear Wien2k users,
I am working on MnFe2O4 cubic structure on wien version 17.1 with OS
centos7. I was running spin polarised calculations and SCF was well
converged to 0.0001 Ry but SCF is not converging for DFT+U calculations. I
have also tried by increasing to 80 iterations but it did not work. So what
can I do to make it converge?

Thanking you
-- 
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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