date:20160831

Re: [Wien] Error in dstart

2016-08-31 Thread Peter Blaha


Your RMT values are far too small. This is a completely wrong structure.

a) It is not Mo2C, but your stoichiometry is 3:1 !

b) Mo-Mo distances should be such that RMTs of at least 1.6-2.0 are 
possible.


On 09/01/2016 07:54 AM, Shakeel Khandy wrote:

Dear Sir, The structure File of Mo2C is mentioned below

Title

H   LATTICE,NONEQUIV.ATOMS:  2
194_P63/mmc
MODE OF CALC=RELA
unit=ang
  5.692500  5.692500  8.960102 90.00
90.00120.00
ATOM  -1: X=0.3000 Y=0.6000 Z=0.2500
  MULT= 6  ISPLIT= 8
  -1: X=0.7000 Y=0.4000 Z=0.7500
  -1: X=0.7000 Y=0.3000 Z=0.7500
  -1: X=0.3000 Y=0.7000 Z=0.2500
  -1: X=0.6000 Y=0.3000 Z=0.7500
  -1: X=0.4000 Y=0.7000 Z=0.2500
Mo1NPT=  781  R0=0.1000 RMT=0.2500   Z:
42.0
LOCAL ROT MATRIX:   -0.000 0.8660254 0.500
 0.000-0.500 0.8660254
 1.000 0.000 0.000
ATOM  -2: X=0. Y=0. Z=0.5000
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0. Z=0.
C 1NPT=  781  R0=0.0001 RMT=1.   Z:
6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 1 0 0.
-1 0 0-0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0-0.
 0 0-1 0.
   3
-1 1 0 0.
 0 1 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 1 0 0.
 0 0-1 0.
   6
 0-1 0 0.
 1-1 0-0.
 0 0 1 0.
   7
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   8
 1-1 0 0.
 0-1 0-0.
 0 0-1 0.
   9
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  10
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  11
 1 0 0 0.
 1-1 0-0.
 0 0 1 0.
  12
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.5000
  13
 0-1 0 0.
 1-1 0-0.
 0 0-1 0.5000
  14
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.5000
  15
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.5000
  16
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  17
 0-1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  18
 1-1 0 0.
 0-1 0-0.
 0 0 1 0.5000
  19
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.5000
  20
-1 1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  21
-1 0 0 0.
 0-1 0-0.
 0 0 1 0.5000
  22
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  23
 1 0 0 0.
 1-1 0-0.
 0 0-1 0.5000
  24



With Regards
Shakeel





___
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



--

  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
--
___
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] Error in dstart

2016-08-31 Thread Shakeel Khandy

Dear Sir, The structure File of Mo2C is mentioned below

Title

H   LATTICE,NONEQUIV.ATOMS:  2
194_P63/mmc
MODE OF CALC=RELA
unit=ang
  5.692500  5.692500  8.960102 90.00
90.00120.00
ATOM  -1: X=0.3000 Y=0.6000 Z=0.2500
  MULT= 6  ISPLIT= 8
  -1: X=0.7000 Y=0.4000 Z=0.7500
  -1: X=0.7000 Y=0.3000 Z=0.7500
  -1: X=0.3000 Y=0.7000 Z=0.2500
  -1: X=0.6000 Y=0.3000 Z=0.7500
  -1: X=0.4000 Y=0.7000 Z=0.2500
Mo1NPT=  781  R0=0.1000 RMT=0.2500   Z:
42.0
LOCAL ROT MATRIX:   -0.000 0.8660254 0.500
 0.000-0.500 0.8660254
 1.000 0.000 0.000
ATOM  -2: X=0. Y=0. Z=0.5000
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0. Z=0.
C 1NPT=  781  R0=0.0001 RMT=1.   Z:
6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 1 0 0.
-1 0 0-0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0-0.
 0 0-1 0.
   3
-1 1 0 0.
 0 1 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 1 0 0.
 0 0-1 0.
   6
 0-1 0 0.
 1-1 0-0.
 0 0 1 0.
   7
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   8
 1-1 0 0.
 0-1 0-0.
 0 0-1 0.
   9
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  10
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  11
 1 0 0 0.
 1-1 0-0.
 0 0 1 0.
  12
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.5000
  13
 0-1 0 0.
 1-1 0-0.
 0 0-1 0.5000
  14
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.5000
  15
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.5000
  16
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  17
 0-1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  18
 1-1 0 0.
 0-1 0-0.
 0 0 1 0.5000
  19
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.5000
  20
-1 1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  21
-1 0 0 0.
 0-1 0-0.
 0 0 1 0.5000
  22
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  23
 1 0 0 0.
 1-1 0-0.
 0 0-1 0.5000
  24



With Regards
Shakeel
___
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] potential

2016-08-31 Thread Yundi Quan

Thanks.

Yundi

On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha 
wrote:

> As mentioned before, you should not use case.vsp/vns.
>
> But there is a more or less "standard" method:
>
> Instead use the R2V option in lapw0 and create case.vtotal.
>
> The potential in this format can be used in lapw5 (see UG) to create V on
> a grid in a single plane.
>
> You can also use   prepare_xsf_lapw   (see UG) to create a 3D grid of the
> potential (in a format suitable for viewing in xcrysden, but I'm sure it
> can be converted easily to other formats).
>
>
>
> Am 31.08.2016 um 16:25 schrieb Yundi Quan:
>
>> Is there a way to convert the potential in case.vns and case.vsp into a
>> real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b}
>> and \vec{c} respectively? Thanks.
>>
>>
>> Yundi
>>
>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --
> 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
> --
>
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
___
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] potential

2016-08-31 Thread Peter Blaha


As mentioned before, you should not use case.vsp/vns.

But there is a more or less "standard" method:

Instead use the R2V option in lapw0 and create case.vtotal.

The potential in this format can be used in lapw5 (see UG) to create V 
on a grid in a single plane.


You can also use   prepare_xsf_lapw   (see UG) to create a 3D grid of 
the potential (in a format suitable for viewing in xcrysden, but I'm 
sure it can be converted easily to other formats).



Am 31.08.2016 um 16:25 schrieb Yundi Quan:

Is there a way to convert the potential in case.vns and case.vsp into a
real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b}
and \vec{c} respectively? Thanks.


Yundi


___
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



--
--
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
--
___
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] Error in dstart

2016-08-31 Thread Shahrzad Esfandiari

Hi
Check the struct file, it's likely to be wrong.

On Wed, Aug 31, 2016 at 1:43 PM, Lyudmila Dobysheva  wrote:

> 31.08.2016 10:24, Shakeel Khandy wrote:
>
>> While initilizing Mo2C structure in 194 spacegroup, i got the following
>> error
>> At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
>> Fortran runtime error: End of file
>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
>>
> > When i checked the case.ino, it was empty
>
> You mean *in0? The initialization was not completed. Likely that it had
> errors. Better repeat it in a fresh directory with great attention to
> details and all warnings in terminal and outputs, check all files *.error
> after it ends.
>
> If you fail, in the following letter, give more info and better send the
> struct file, it's likely to be wrong.
>
> Best wishes
>   Lyudmila Dobysheva
> --
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
> --
> Tel.:7(3412) 432045(office), 722529(Fax)
> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
> lyuk...@gmail.com (home)
> Skype:  lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> --
> ___
> 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/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Yours sincerely,
___
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] potential

2016-08-31 Thread Alberto Otero de la Roza

Hi Yundi,

You can write real-space grids of WIEN2k potentials, densities, or
combinations of them using critic2
(https://github.com/aoterodelaroza/critic2). Use this input:

crystal case.struct
load wien case.vcoul case.struct vnorm id vcoul
load wien case.clmsum case.struct id rho

cube cell 50 50 50 field vcoul file vcoul.cube
cube cell 50 50 50 field rho file rho.cube
cube cell 50 50 50 field "$vcoul*$rho" file vrho.cube

You load the crystal structure with "crystal", then the electrostatic
potential (case.vcoul) and the total density (clmsum). Note the
"vnorm" keyword selects the correct normalization for the
potential. The following cube entries write 3d grids in Gaussian cube
format with 50 points along each axis for the potential (first line),
the density (second), and the product of the two.

Best,

Alberto

* Yundi Quan  [2016-08-31 07:58:49 -0700]:
> Thanks Professor Marks. What I'm trying to do is to visualize \psi(r)^*
> V(r) \psi (r) in real space for a layered material so as to show how the
> potential changes from layer to layer.
> 
> 
> 
> On Wed, Aug 31, 2016 at 7:50 AM, Laurence Marks 
> wrote:
> 
> > I am 99% certain that there is nothing which will do this
> > automatically for you, some work will be required.
> >
> > I am pretty certain that you can use the R2V option in case.in0 to
> > output vtotal. You would then need to do something like use lapw5 to
> > generate a number of different slices, or use lapw3 (modified input)
> > to generate the Fourier coefficients than do your own Fourier
> > transform of them.
> >
> > N.B., you will have to pay attention to norms and be careful otherwise
> > it will be GIGO.
> >
> > On Wed, Aug 31, 2016 at 9:25 AM, Yundi Quan  wrote:
> > > Is there a way to convert the potential in case.vns and case.vsp into a
> > real
> > > space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
> > > \vec{c} respectively? Thanks.
> > >
> > >
> > > Yundi
> >
> >
> >
> > --
> > 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
> >

> ___
> 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

___
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] potential

2016-08-31 Thread Yundi Quan

Thanks Professor Marks. What I'm trying to do is to visualize \psi(r)^*
V(r) \psi (r) in real space for a layered material so as to show how the
potential changes from layer to layer.



On Wed, Aug 31, 2016 at 7:50 AM, Laurence Marks 
wrote:

> I am 99% certain that there is nothing which will do this
> automatically for you, some work will be required.
>
> I am pretty certain that you can use the R2V option in case.in0 to
> output vtotal. You would then need to do something like use lapw5 to
> generate a number of different slices, or use lapw3 (modified input)
> to generate the Fourier coefficients than do your own Fourier
> transform of them.
>
> N.B., you will have to pay attention to norms and be careful otherwise
> it will be GIGO.
>
> On Wed, Aug 31, 2016 at 9:25 AM, Yundi Quan  wrote:
> > Is there a way to convert the potential in case.vns and case.vsp into a
> real
> > space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
> > \vec{c} respectively? Thanks.
> >
> >
> > Yundi
>
>
>
> --
> 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
>
___
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] potential

2016-08-31 Thread Laurence Marks

I am 99% certain that there is nothing which will do this
automatically for you, some work will be required.

I am pretty certain that you can use the R2V option in case.in0 to
output vtotal. You would then need to do something like use lapw5 to
generate a number of different slices, or use lapw3 (modified input)
to generate the Fourier coefficients than do your own Fourier
transform of them.

N.B., you will have to pay attention to norms and be careful otherwise
it will be GIGO.

On Wed, Aug 31, 2016 at 9:25 AM, Yundi Quan  wrote:
> Is there a way to convert the potential in case.vns and case.vsp into a real
> space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
> \vec{c} respectively? Thanks.
>
>
> Yundi

-- 
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

[Wien] potential

2016-08-31 Thread Yundi Quan

Is there a way to convert the potential in case.vns and case.vsp into a
real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
\vec{c} respectively? Thanks.


Yundi
___
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] Error in dstart

2016-08-31 Thread Lyudmila Dobysheva


31.08.2016 10:24, Shakeel Khandy wrote:

While initilizing Mo2C structure in 194 spacegroup, i got the following
error
At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w

> When i checked the case.ino, it was empty

You mean *in0? The initialization was not completed. Likely that it had 
errors. Better repeat it in a fresh directory with great attention to 
details and all warnings in terminal and outputs, check all files 
*.error after it ends.


If you fail, in the following letter, give more info and better send the 
struct file, it's likely to be wrong.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
___
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] Error in dstart

Re: [Wien] Error in dstart

Re: [Wien] potential

Re: [Wien] potential

Re: [Wien] Error in dstart

Re: [Wien] potential

Re: [Wien] potential

Re: [Wien] potential

[Wien] potential

Re: [Wien] Error in dstart

10 matches

Site Navigation

Mail list logo

Footer information