date:20160304

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

2016-03-04 Thread tran


Hi,

As David said, (a,b,c) were fitted to reproduce at best the experimental
band gap of 23 solids. mBJ works quite well for many other solids not
included in this set, but there are also (many) cases where the mBJ
band gap is relatively far from experiment (still too small, but better
than LDA/GGA).

Anyway, since mBJ band gaps are much closer to experiment than LDA/GGA,
then it is maybe not by luck that you got good results for your systems,
but because it was designed for that.

DFT would not need adjustable parameters if there was a
functional/potential which always leads to sufficiently accurate results.
It does not exist yet.

F. Tran

On Fri, 4 Mar 2016, Parker, David S. wrote:


Pablo, if you read Fabien's original 2009 PRL on the mBJ the parameters (a.b.c) 
were chosen to reproduce
Experimental band gaps.  This does not call the work into question, the basic 
method is on solid ground, but there
is a certain empirical fitting involved.  It usually does reasonably well for 
this precise reason.  Remember it is an exchange correlation
potential, not a functional like GGA.  Best, David Parker

Fabien, perhaps you can comment on the above.

-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of delamora
Sent: Friday, March 04, 2016 1:11 PM
To: A Mailing list for WIEN2k users
Cc: Juan Manuel Radear; gt
Subject: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

Dear Fabien,
   I think that there is a confusion here;
   Semi empirical methods need parameters and one get, adjusting 
parameters, good results
   On the other hand DFT, in principle, does not need adjustable parameters.
   There are issues that need adjustable parameters, such as the Hubbard U.
   My impression was that the BJ was an improvement that did not need any 
extra adjustable parameters, but from what you are saying, I am wrong. Is this 
the case?
   We used the mBJ for K2LnTa3O10 (1) and for Ce1/3NbO3 (2) and we got good 
results. Was this just good luck?
   Yours

   Pablo de la Mora

1) 
https://www.researchgate.net/profile/Pablo_De_La_Mora/publication/258749881_Evaluation_of_the_band-gap_of_Ruddlesden-Popper_tantalates/links/54ad94470cf24aca1c6f66c0.pdf
2 ) On the mechanism of electrical conductivity in Ce1/3NbO3, Computational 
Materials Science Volume 111, January 2016, Pages 101?106


De: wien-boun...@zeus.theochem.tuwien.ac.at  
en nombre de t...@theochem.tuwien.ac.at 
Enviado: lunes, 29 de febrero de 2016 11:40 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.

Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.
For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0

F. Tran

On Mon, 29 Feb 2016, JingQun wrote:



Dear all,

I am running wien 14.2 on a machine with operating system centos 6.5, fortran 
compiler ifort.

I want to calculate the electronic structures of borates （such as BBO, KBBF, 
LBO, and so on）and get accurate GAP using BJ or mBJ methods. During the 
calculation, I have encountered some problems. They are:

1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the UV cutoff edge is 
about 155 nm).  During the calculation, the unit-cell parameters and atomic 
coordinates were obtained from XRD, and the RMT were set as K (2.50), Be(1.28), 
B(1.19), O(1.38)
F(1.56). The core electron states were separated from the valence states by 
-8.0 Ry, and the Rkmax was set as 5.0. The Irreducible Brillouin Zon was 
sampled at 500 k-points without shifted meshes, and the convergent condition 
for SCF was set as 10E(-5). In
order to get accurate GAP as described elsewhere, a mBJ method was used. While 
unlike many other successful example, the bandgap obtained is either larger or 
smaller than the experimental values. That is to say, when I chose ‘Original 
mBJ values (Tran,Blaha
PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV, much larger 
than the experimental values (8.0 eV), while when I chose ‘Unmodified BJ 
potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is 7.301 eV, 
smaller than experimental values.
Can anyone kindly tell me how to get accurate bandgap value of borates ?

PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as attachment.

KBBF.struct

blebleble
R   LATTICE,NONEQUIV.ATOMS   5  155 R32
MODE OF CALC=RELA unit=bohr
  8.364065  8.364065 35.454261 90.00 90.00120.00
ATOM  -1:

[Wien] Crystal structure that XCrySDen cannot visualize

2016-03-04 Thread delamora


Dear WIEN2k community,
There is a strange thing with a crystal structure, I am playing with Gd 
and H2O, so I put the following structure (I erased some lines);
P   LATTICE,NONEQUIV.ATOMS:  4 1_P1
MODE OF CALC=RELA unit=ang 
  7.558908  7.558908  9.448634 90.00 90.00121.00   
ATOM  -1: X=0. Y=0. Z=0.
Gd NPT=  781  R0=0.1000 RMT= 1.96Z: 64.0   
ATOM  -2: X=0. Y=0. Z=0.4000
O  NPT=  781  R0=0.0001 RMT= 1.61Z:  8.0   
ATOM  -3: X=0.3000 Y=0.4060 Z=0.6000
H  NPT=  781  R0=0.0001 RMT= 0.66Z:  1.0   
ATOM  -4: X=0.4060 Y=0.3000 Z=0.6000
H  NPT=  781  R0=0.0001 RMT= 0.66Z:  1.0 

SGroup changes it to;
CXZ LATTICE,NONEQUIV.ATOMS:  3 8 Cm
MODE OF CALC=RELA unit=ang 
  7.444369 12.028936 13.157877 90.00 90.00128.233790
ATOM   1: X=0. Y=0. Z=0.
Gd1NPT=  781  R0=0.1000 RMT= 1.96Z: 64.0
ATOM   2: X=0.6000 Y=0.6000 Z=0.
O 1NPT=  781  R0=0.0001 RMT= 1.61Z:  8.0
ATOM   3: X=0.5470 Y=0.4000 Z=0.4470
   3: X=0.5470 Y=0.4000 Z=0.5530
H 1NPT=  781  R0=0.0001 RMT= 0.66Z:  1.0
and there is no problem visualizing with XCrySDen

But when I put gamma as 120 instead of 121
  7.558908  7.558908  9.448634 90.00 90.00120.00
   
Then, with SGroup I get;
CXZ LATTICE,NONEQUIV.ATOMS:  3 8 Cm
MODE OF CALC=RELA unit=ang 
  7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM   1: X=0. Y=0. Z=0.
Gd1NPT=  781  R0=0.1000 RMT=1.9600   Z: 64.0
ATOM   2: X=0.6000 Y=0.6000 Z=0.
O 1NPT=  781  R0=0.0001 RMT=1.6100   Z:  8.0
ATOM   3: X=0.5470 Y=0.4000 Z=0.4470
   3: X=0.5470 Y=0.4000 Z=0.5530
H 1NPT=  781  R0=0.0001 RMT=0.6600   Z:  1.0

Which has little differences such that there is a larger space after "RMT=" and 
the RMT is 1.9600 instead of 1.96, although these differences do not seem to be 
important.
Well, this structure cannot be visualized with XCrySDen

Pablo
=
Structure that cannot be visualized
more GdO-H2-C.struct
---
Title   
CXZ LATTICE,NONEQUIV.ATOMS:  3 8 Cm
MODE OF CALC=RELA unit=ang 
  7.558908 12.100156 13.092413 90.00 90.00128.659811
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Gd1NPT=  781  R0=0.1000 RMT=1.9600   Z: 64.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.6000 Y=0.6000 Z=0.
  MULT= 1  ISPLIT= 8
O 1NPT=  781  R0=0.0001 RMT=1.6100   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.5470 Y=0.4000 Z=0.4470
  MULT= 2  ISPLIT= 8
   3: X=0.5470 Y=0.4000 Z=0.5530
H 1NPT=  781  R0=0.0001 RMT=0.6600   Z:  1.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   2  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   2
___
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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

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

2016-03-04 Thread Parker, David S.

Pablo, if you read Fabien's original 2009 PRL on the mBJ the parameters (a.b.c) 
were chosen to reproduce
Experimental band gaps.  This does not call the work into question, the basic 
method is on solid ground, but there
is a certain empirical fitting involved.  It usually does reasonably well for 
this precise reason.  Remember it is an exchange correlation
potential, not a functional like GGA.  Best, David Parker

Fabien, perhaps you can comment on the above.

-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of delamora
Sent: Friday, March 04, 2016 1:11 PM
To: A Mailing list for WIEN2k users
Cc: Juan Manuel Radear; gt
Subject: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

Dear Fabien,
I think that there is a confusion here;
Semi empirical methods need parameters and one get, adjusting 
parameters, good results
On the other hand DFT, in principle, does not need adjustable 
parameters.
There are issues that need adjustable parameters, such as the Hubbard U.
My impression was that the BJ was an improvement that did not need any 
extra adjustable parameters, but from what you are saying, I am wrong. Is this 
the case?
We used the mBJ for K2LnTa3O10 (1) and for Ce1/3NbO3 (2) and we got 
good results. Was this just good luck?
Yours

Pablo de la Mora

1) 
https://www.researchgate.net/profile/Pablo_De_La_Mora/publication/258749881_Evaluation_of_the_band-gap_of_Ruddlesden-Popper_tantalates/links/54ad94470cf24aca1c6f66c0.pdf
2 ) On the mechanism of electrical conductivity in Ce1/3NbO3, Computational 
Materials Science Volume 111, January 2016, Pages 101?106

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de 
t...@theochem.tuwien.ac.at 
Enviado: lunes, 29 de febrero de 2016 11:40 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.

Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.
For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0

F. Tran

On Mon, 29 Feb 2016, JingQun wrote:

>
> Dear all,
>
> I am running wien 14.2 on a machine with operating system centos 6.5, fortran 
> compiler ifort.
>
> I want to calculate the electronic structures of borates （such as BBO, KBBF, 
> LBO, and so on）and get accurate GAP using BJ or mBJ methods. During the 
> calculation, I have encountered some problems. They are:
>
> 1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the UV cutoff edge 
> is about 155 nm).  During the calculation, the unit-cell parameters and 
> atomic coordinates were obtained from XRD, and the RMT were set as K (2.50), 
> Be(1.28), B(1.19), O(1.38)
> F(1.56). The core electron states were separated from the valence states by 
> -8.0 Ry, and the Rkmax was set as 5.0. The Irreducible Brillouin Zon was 
> sampled at 500 k-points without shifted meshes, and the convergent condition 
> for SCF was set as 10E(-5). In
> order to get accurate GAP as described elsewhere, a mBJ method was used. 
> While unlike many other successful example, the bandgap obtained is either 
> larger or smaller than the experimental values. That is to say, when I chose 
> ‘Original mBJ values (Tran,Blaha
> PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV, much larger 
> than the experimental values (8.0 eV), while when I chose ‘Unmodified BJ 
> potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is 7.301 eV, 
> smaller than experimental values.
> Can anyone kindly tell me how to get accurate bandgap value of borates ?
>
> PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as attachment.
>
> KBBF.struct
>
> blebleble
> R   LATTICE,NONEQUIV.ATOMS   5  155 R32
> MODE OF CALC=RELA unit=bohr
>   8.364065  8.364065 35.454261 90.00 90.00120.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> K  NPT=  781  R0=.5 RMT= 2.5 Z:  19.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.72172000 Y=0.72172000 Z=0.72172000
>   MULT= 2  ISPLIT= 4
>   -2: X=0.27828000 Y=0.27828000 Z=0.27828000
> F  NPT=  781  R0=.00010 RMT= 1.56Z:   9.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

2016-03-04 Thread delamora

Dear Fabien,
I think that there is a confusion here;
Semi empirical methods need parameters and one get, adjusting 
parameters, good results
On the other hand DFT, in principle, does not need adjustable 
parameters.
There are issues that need adjustable parameters, such as the Hubbard U.
My impression was that the BJ was an improvement that did not need any 
extra adjustable parameters, but from what you are saying, I am wrong. Is this 
the case?
We used the mBJ for K2LnTa3O10 (1) and for Ce1/3NbO3 (2) and we got 
good results. Was this just good luck?
Yours

Pablo de la Mora

1) 
https://www.researchgate.net/profile/Pablo_De_La_Mora/publication/258749881_Evaluation_of_the_band-gap_of_Ruddlesden-Popper_tantalates/links/54ad94470cf24aca1c6f66c0.pdf
2 ) On the mechanism of electrical conductivity in Ce1/3NbO3, Computational 
Materials Science Volume 111, January 2016, Pages 101–106

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de 
t...@theochem.tuwien.ac.at 
Enviado: lunes, 29 de febrero de 2016 11:40 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.

Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.
For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0

F. Tran

On Mon, 29 Feb 2016, JingQun wrote:

>
> Dear all,
>
> I am running wien 14.2 on a machine with operating system centos 6.5, fortran 
> compiler ifort.
>
> I want to calculate the electronic structures of borates （such as BBO, KBBF, 
> LBO, and so on）and get accurate GAP using BJ or mBJ methods. During the 
> calculation, I have encountered some problems. They are:
>
> 1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the UV cutoff edge 
> is about 155 nm).  During the calculation, the unit-cell parameters and 
> atomic coordinates were obtained from XRD, and the RMT were set as K (2.50), 
> Be(1.28), B(1.19), O(1.38)
> F(1.56). The core electron states were separated from the valence states by 
> -8.0 Ry, and the Rkmax was set as 5.0. The Irreducible Brillouin Zon was 
> sampled at 500 k-points without shifted meshes, and the convergent condition 
> for SCF was set as 10E(-5). In
> order to get accurate GAP as described elsewhere, a mBJ method was used. 
> While unlike many other successful example, the bandgap obtained is either 
> larger or smaller than the experimental values. That is to say, when I chose 
> ‘Original mBJ values (Tran,Blaha
> PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV, much larger 
> than the experimental values (8.0 eV), while when I chose ‘Unmodified BJ 
> potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is 7.301 eV, 
> smaller than experimental values.
> Can anyone kindly tell me how to get accurate bandgap value of borates ?
>
> PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as attachment.
>
> KBBF.struct
>
> blebleble
> R   LATTICE,NONEQUIV.ATOMS   5  155 R32
> MODE OF CALC=RELA unit=bohr
>   8.364065  8.364065 35.454261 90.00 90.00120.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 4
> K  NPT=  781  R0=.5 RMT= 2.5 Z:  19.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.72172000 Y=0.72172000 Z=0.72172000
>   MULT= 2  ISPLIT= 4
>   -2: X=0.27828000 Y=0.27828000 Z=0.27828000
> F  NPT=  781  R0=.00010 RMT= 1.56Z:   9.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0.80242000 Y=0.80242000 Z=0.80242000
>   MULT= 2  ISPLIT= 4
>   -3: X=0.19758000 Y=0.19758000 Z=0.19758000
> Be NPT=  781  R0=.00010 RMT= 1.28Z:   4.0
> 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=0.19045000 Z=0.80955000
>   MULT= 3  ISPLIT= 8
>   -4: X=0.80955000 Y=0.5000 Z=0.19045000
>   -4: X=0.19045000 Y=0.80955000 Z=0.5000
> O  NPT=  781  R0=.00010 RMT= 1.38Z:   8.0
> LOCAL ROT MATRIX:0.000 0.500 0.8660254
>  0.000-0.8660254 0.500
>

Re: [Wien] (no subject)

2016-03-04 Thread Muhammad Sajjad

here is optimized SnO2 structure

blebleble

P   LATTICE,NONEQUIV.ATOMS:  2
136_P42/mnm
MODE OF CALC=RELA
unit=bohr
  8.990462  8.990462  6.039906 90.00 90.00 90.00
ATOM  -1: X=0. Y=0.
Z=0.
  MULT= 2  ISPLIT=
8
  -1: X=0.5000 Y=0.5000
Z=0.5000
Sn4+   NPT=  781  R0=0.1000 RMT= 1.99Z:
50.0
LOCAL ROT MATRIX:0.7071068 0.7071068
0.000
-0.7071068 0.7071068
0.000
 0.000 0.000
1.000
ATOM  -2: X=0.3071 Y=0.3071
Z=0.
  MULT= 4  ISPLIT=
8
  -2: X=0.6929 Y=0.6929
Z=0.
  -2: X=0.1929 Y=0.8071
Z=0.5000
  -2: X=0.8071 Y=0.1929
Z=0.5000
O 2-   NPT=  781  R0=0.0001 RMT= 1.72Z:
8.0
LOCAL ROT MATRIX:0.000-0.7071068
0.7071068
 0.000 0.7071068
0.7071068
-1.000 0.000
0.000
  16  NUMBER OF SYMMETRY
OPERATIONS
-1 0 0
0.
 0-1 0
0.
 0 0-1
0.

1
-1 0 0
0.
 0-1 0
0.
 0 0 1
0.

2
 0-1 0
0.
-1 0 0
0.
 0 0-1
0.

3
 0-1 0
0.
-1 0 0
0.
 0 0 1
0.

4
 0 1 0
0.
 1 0 0
0.
 0 0-1
0.

5
 0 1 0
0.
 1 0 0
0.
 0 0 1
0.

6
 1 0 0
0.
 0 1 0
0.
 0 0-1
0.

7
 1 0 0
0.
 0 1 0
0.
 0 0 1
0.

8
 0 1 0
0.5000
-1 0 0
0.5000
 0 0 1
0.5000

9
 0-1 0
0.5000
 1 0 0
0.5000
 0 0-1
0.5000

10
 0-1 0
0.5000
 1 0 0
0.5000
 0 0 1
0.5000

11
-1 0 0
0.5000
 0 1 0
0.5000
 0 0-1
0.5000

12
-1 0 0
0.5000
 0 1 0
0.5000
 0 0 1
0.5000

13
 1 0 0
0.5000
 0-1 0
0.5000
 0 0-1
0.5000

14
 1 0 0
0.5000
 0-1 0
0.5000
 0 0 1
0.5000

15
 0 1 0
0.5000
-1 0 0
0.5000
 0 0-1
0.5000

16


On Fri, Mar 4, 2016 at 1:22 PM, Qasim Mahmood 
wrote:

> Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
> with space group 136_P42/mnm, the error of OPT_vol_-5.0
>
> Stop error will occure at the start, please help me, What should i do to
> overcome this error
>
> Thanks and and regards
> qasim
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> *Mr.Qasim Mahmood*
> *Ph.D Schollar, PU,Lahore,Pakistan*
>
> ___
> 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
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
___
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

Re: [Wien] (no subject)

2016-03-04 Thread mourad boujnah

Dear Qassim
The problem is in RMT of your structure so in the initialisation use 5% to
reduce it then it will works.
Good luck.
On Mar 4, 2016 10:23 AM, "Qasim Mahmood"  wrote:

> Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
> with space group 136_P42/mnm, the error of OPT_vol_-5.0
>
> Stop error will occure at the start, please help me, What should i do to
> overcome this error
>
> Thanks and and regards
> qasim
>
>
>
>
>
>
>
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> *Mr.Qasim Mahmood*
> *Ph.D Schollar, PU,Lahore,Pakistan*
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[Wien] (no subject)

2016-03-04 Thread Qasim Mahmood

Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
with space group 136_P42/mnm, the error of OPT_vol_-5.0

Stop error will occure at the start, please help me, What should i do to
overcome this error

Thanks and and regards
qasim

















*Mr.Qasim Mahmood*
*Ph.D Schollar, PU,Lahore,Pakistan*
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