Re: [Wien] Constrained LDA calculations to find effective U

[Abderrahmane Reggad]

Dear all

I have got result similar to that of Mr Gavin with the version 14.2 and
using the script but I need to know how to change the imput files for
another compound (for example : NiS)

Best Regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Constrained LDA calculations to find effective U

[Paduru Venugopal Reddy]

On Fri, Jun 17, 2016 at 12:07 PM, Peter Blaha 
wrote:

> Checking your description:
>
> You cannot use the default in1 file (you point 5).
>
> Modify it as indicated in the instructions on the web.
>
> On 06/16/2016 02:40 PM, SOHAN LAL wrote:
>
>> Respected Dr. P. Blaha,
>>
>> Thank you for your reply.  I tried to reproduce the
>> effective U for NiO according to the procedure given in the textbook
>> section of wien2k.at . I computed the value of U=0.09
>> Ry, which is much less than as mentioned in notes where U=0.438 Ry. I
>> think some mistake may be done in modifying the various files like in1,
>> in2 and inc etc. I have attached the separate file containing these
>> modified files and the procedure to calculate U. Please shed a light on
>> this. I shall be thankful to you for your kindness.
>> Thanks & Regards
>> Sohan
>>
>>
>> <
>> https://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle
>> ?>
>>
>>
>>
>>
>>
>>
>>
>>
>>
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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/staff/tc_group_e.php
> --
> ___
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Re: [Wien] Constrained LDA calculations to find effective U

[Peter Blaha]

Checking your description:

You cannot use the default in1 file (you point 5).

Modify it as indicated in the instructions on the web.

On 06/16/2016 02:40 PM, SOHAN LAL wrote:

Respected Dr. P. Blaha,

Thank you for your reply.  I tried to reproduce the
effective U for NiO according to the procedure given in the textbook
section of wien2k.at . I computed the value of U=0.09
Ry, which is much less than as mentioned in notes where U=0.438 Ry. I
think some mistake may be done in modifying the various files like in1,
in2 and inc etc. I have attached the separate file containing these
modified files and the procedure to calculate U. Please shed a light on
this. I shall be thankful to you for your kindness.
Thanks & Regards
Sohan












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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/staff/tc_group_e.php
--
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Re: [Wien] Constrained LDA calculations to find effective U

[Gavin Abo]

The calculation in 
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf is from an 
older version of WIEN2k. So it probably cannot be reproduced exactly 
with the latest WIEN2k version (14.2), but you should be able to get a 
result close to it.


Try the attached script that gave me 0.441 Ry with WIEN2k 14.2, which is 
quite close to the 0.438 Ry.


At least on my system, the entire calculation ran from the beginning to 
the end by executing the script in a terminal using:


username@computername:~/wiendata$ mv NiO.sh.txt NiO.sh
username@computername:~/wiendata$ dos2unix NiO.sh
username@computername:~/wiendata$ chmod 777 NiO.sh
username@computername:~/wiendata$ ./NiO.sh
...
in  1 files:
NiO.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.4780996800
NiO.scf::3DD001: 3D*  0.109629972 Ry
NiO.scf::3D 001: 3D   0.126221709 Ry
in  1 files:
NiO.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.5181842639
NiO.scf::3DD001: 3D* -0.292400769 Ry
NiO.scf::3D 001: 3D  -0.274004694 Ry
F_eff = 
(4*0.109629972+5*0.126221709)/9-(4*-0.292400769+5*-0.274004694)/9-0.4780996800+0.5181842639


F_eff = .4411129148 Ry

If you open the attached file in a text editor (e.g., gedit NiO.sh), you 
can see that it contains mostly just a list of WIEN2k and Linux commands 
that could be entered into a terminal.


On 6/16/2016 6:40 AM, SOHAN LAL wrote:

Respected Dr. P. Blaha,

   Thank you for your reply.  I tried to reproduce the 
effective U for NiO according to the procedure given in the textbook 
section of wien2k.at . I computed the value of 
U=0.09 Ry, which is much less than as mentioned in notes where U=0.438 
Ry. I think some mistake may be done in modifying the various files 
like in1, in2 and inc etc. I have attached the separate file 
containing these modified files and the procedure to calculate U. 
Please shed a light on this. I shall be thankful to you for your kindness.

Thanks & Regards
Sohan
#!/bin/bash

# Makes directory NiO and changes into NiO directory
mkdir NiO
cd NiO

# Creates the NiO.struct from Constraint_U.pdf
cat << EOF > NiO.struct
NiO
F   LATTICE,NONEQUIV.ATOMS:  2 
MODE OF CALC=RELA unit=bohr
  7.927000  7.927000  7.927000 90.00 90.00 90.00   
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ni NPT=  781  R0=0.5000 RMT=2.3000   Z: 28.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0. Z=0.
  MULT= 1  ISPLIT= 2
O  NPT=  781  R0=0.0001 RMT=1.6500   Z:  8.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS
EOF

# Input to generate 2x2x2 supercell using "x supercell"
cat << EOF > supercell_input
NiO.struct
2
2
2
0
0
0
F
EOF

# Creates supercell of NiO
x supercell < supercell_input

# Copies the supercell as NiO.struct
cp NiO_super.struct NiO.struct

# Adds label of 1 to Ni in NiO.struct
sed -i -e '7s/Ni /Ni1/g' NiO.struct

# Runs "x sgroup"
x sgroup

# Copies struct file from sgroup to NiO.struct
cp NiO.struct_sgroup NiO.struct

# Creates the NiO.inst from Constraint_U.pdf
cat << EOF > NiO.inst
Ni
Ar 3 5  
3, 2,2.0  P
3, 2,2.0  P
3,-3,3.0  P
3,-3,1.0  P
4,-1,1.0  N
4,-1,1.0  N
Ni
Ar 3 5  
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,2.0  N
4,-1,1.0  N
4,-1,1.0  N
Ni
Ar 3 5 
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,2.0  N
4,-1,1.0  N
4,-1,1.0  N
O
He 3 5  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3 5 
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N

 END of input (manually made)
EOF

# Input for the initialization
cat << EOF > initialization_input
2
c
c
c
N
5
-6
c
1
c
y
N
EOF

# Initializes the calculation
init_lapw -s nn < initialization_input

# Sets rkmax to 5
sed -i -e '2s/7.00/5.00/g' NiO.in1

# Runs scf calculation for NiO
runsp_lapw -i 60

# Saves the NiO calculation
save_lapw -d NiO_orig

# Sets d energy to 2 Ry (2 Ry above Fermi level of 0)
sed -i -e '6s/0.30/2.00/g' NiO.in1

# Other changes to match in2 from Constraint_U.pdf
sed -i -e '6s/0.30/2.00/g' NiO.in1
sed -i -e '5s/0.001/0.005/g' NiO.in1
sed -i -e '6s/0.005/0.000/g' NiO.in1

cp NiO.in1 NiO.in1_

# Creates the NiO.in2_+.50 from Constraint_U.pdf
cat << EOF > NiO.in2_+.50
TOT (TOT,FOR,QTL,EFG,FERMI)
 -9.0 167.5 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
GAUSS0.006  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  4 0  4 4  6 0  6 4
  0 0  4 0  

Re: [Wien] Constrained LDA calculations to find effective U

[SOHAN LAL]

Respected Dr. P. Blaha,
 Thank you for your reply. I 
tried to reproduce the effective U for NiO according to the procedure given in 
the textbook section of wien2k.at. I computed the value of U=0.09 Ry, which is 
much less than as mentioned in notes where U=0.438 Ry. I think some mistake may 
be done in modifying the various files like in1, in2 and inc etc. I have 
attached the separate file containing these modified files and the procedure to 
calculate U. Please shed a light on this. I shall be thankful to you for your 
kindness.Thanks  RegardsSohan  
 












Effective_U.pdf
Description: Adobe PDF document
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