[Pw_forum] All electron calculation

[Jan Felix Binder]

you have to use the ld1.x code.

On 09/08/2011 03:49 AM, GAO Zhe wrote:
> QE is pseudo-potential method DFT software instead of all-electron 
> method, unless you make all-electron pseudo-potential by using ld1.x ( 
> I do not guarantee it could be successful ).
> If you really wanna use all-electron method, you'd better to use the 
> DFT software implemented FLAPW, such like Wien2k.
>
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
>
> At 2011-09-08 00:45:45,"Tram Bui"  wrote:
>
> Dear Everyone,
> *I'm trying to run a quick all electron calculation for Cs. where
> I have the input file(cs.in ) as below: *
> 
> title='Cs',
> zed=55.0,
> iswitch=1,
> dft='PBE',
> config='[Xe] 6s1 5d0 6p0 '
> /
> *then I run bin/pw.x < cs.in  > cs.out. I got an
> error message saying *
> "from read_namelists : error # 1
> reading namelist control"
> *what might have been wrong in my code? is pw.x is the right
> command for all electron calculation?
>
> *
> Thank you very much,
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu 
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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[Pw_forum] All electron calculation

[GAO Zhe]

QE is pseudo-potential method DFT software instead of all-electron method, 
unless you make all-electron pseudo-potential by using ld1.x ( I do not 
guarantee it could be successful ).
If you really wanna use all-electron method, you'd better to use the DFT 
software implemented FLAPW, such like Wien2k.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-09-08 00:45:45,"Tram Bui"  wrote:
Dear Everyone,
 I'm trying to run a quick all electron calculation for Cs. where I have 
the input file(cs.in) as below:

 title='Cs',
 zed=55.0,
 iswitch=1,
 dft='PBE',
 config='[Xe] 6s1 5d0 6p0 '
 /
then I run bin/pw.x  cs.out. I got an error message saying
"from  read_namelists  : error # 1
reading namelist control"
what might have been wrong in my code? is pw.x is the right command for all 
electron calculation?


Thank you very much,
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu

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[Pw_forum] All electron calculation

[Gabriele Sclauzero]

If you want to do all-electron atomic calculations (in spherical symmetry), 
then you should use ld1.x, not pw.x

HTH

GS

Il giorno 07/set/2011, alle ore 18.45, Tram Bui ha scritto:

> Dear Everyone,
>  I'm trying to run a quick all electron calculation for Cs. where I have 
> the input file(cs.in) as below: 
> 
>  title='Cs',
>  zed=55.0,
>  iswitch=1,
>  dft='PBE',
>  config='[Xe] 6s1 5d0 6p0 '
>  /
> then I run bin/pw.x < cs.in > cs.out. I got an error message saying 
> "from  read_namelists  : error # 1
> reading namelist control"
> what might have been wrong in my code? is pw.x is the right command for all 
> electron calculation? 
> 
> 
> Thank you very much, 
> Tram Bui
> 
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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[Pw_forum] All electron calculation

[Tram Bui]

Dear Everyone,
* I'm trying to run a quick all electron calculation for Cs. where I
have the input file(cs.in) as below: *

 title='Cs',
 zed=55.0,
 iswitch=1,
 dft='PBE',
 config='[Xe] 6s1 5d0 6p0 '
 /
*then I run bin/pw.x < cs.in > cs.out. I got an error message saying *
"from  read_namelists  : error # 1
reading namelist control"
*what might have been wrong in my code? is pw.x is the right command for all
electron calculation?

*
Thank you very much,
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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[Pw_forum] all electron calculation problem

[Stefano Fabris]

Dear Arif,

I remember having a similar problem some years ago when trying to  
generate a US-PP for Ce using Vanderbilt's package. Although at the  
moment I do not remember the solution, I will go back into my old data  
and be back to you with some advice.

Yours,
Stefano Fabris

PS: remember to include your affiliation when posting to the forum

On 14 Jul 2008, at 16:49, Arif Ismail wrote:

> Hi,
> I'm trying to generate a US-PP for Ce using Vanderbilt's package,  
> and the
> first step is to run the AE calculation. This is my input file:
>
>   10004  ifae,ifpsp,ifprt,ifplw,ilogd  
> (5i5)
>   1.80 -2.4   1.6   600  rlogd,emin,emax,nnt (3f10.5,i5)
>   1.0d-10   1.0d-09   0.10 600   thresh,tol.damp (2e10.1,f10.5)
> Cerium
>  58   0.0   5.0
> 200.04.0   39.0  rmax,aasf,bbsf (3f10.5)
>   152ncspvs,irel (2i5)
> 100  2.  -10660.8
> 200  2.  -3450.2
> 210  6.  -219.9
> 300  2.  -430.0
> 310  6.  -350.4
> 320  10. -220.1
> 400  2.  -60.0
> 410  6.  -30.7
> 420  10. -20.0
> 430  1.  -15.0
> 500  2.  -10.0
> 510  6.  -5.0
> 520  1.  -4.0
> 600  2.  -3.0
> 610  0.  -2.0
>
>
> I get this error message:
>
> pseudopotential program version  7.3.6   date:  7 - 14 - 2008
> = 
> = 
> ==
>
> ifae =   1ifpsp =   0ifprt =   0ifplw =   0ilogd =   4
> rlogd=   1.8 emin=  -2.4 emax=   1.6 nnt=   60
> thresh, tol =   1.000E-10   1.000E-09damp = 0.100maxit = 600
>
>  *
>   Cerium  PBE - GGA   exchange-correlation
>  *
>
> z = 58.00xion = 0.00exfact =   5.0irel=   2
> ncspvs =   15
> rmax = 200.0aasf =   4.0bbsf =  39.0
>
> value of mesh generated in rinit is   523
> irel = 2 so all electron calculations use koelling-harmon equations
> ***error in koesol
> ninf  524 too big for this mesh  523
>
>
> I tried changing aasf, bbsf, and rmax, and it changes the value of  
> mesh
> generated in rinit ... but still I get the same error - ninf is  
> always 1
> greater than the mesh. Does anyone know how to solve this problem?
> I think it may have to do with the fact that it's a lanthanide atom.
> Thanks.
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Fabris
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
website: www.democritos.it/the-group
email: fabris at democritos.ittel: +39 040 375-8735fax: -8776
---

[Pw_forum] all electron calculation problem

[Arif Ismail]

Hi,
I'm trying to generate a US-PP for Ce using Vanderbilt's package, and the
first step is to run the AE calculation. This is my input file:

   10004  ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
   1.80 -2.4   1.6   600  rlogd,emin,emax,nnt (3f10.5,i5)
   1.0d-10   1.0d-09   0.10 600   thresh,tol.damp (2e10.1,f10.5)
 Cerium
  58   0.0   5.0
 200.04.0   39.0  rmax,aasf,bbsf (3f10.5)
   152ncspvs,irel (2i5)
 100  2.  -10660.8
 200  2.  -3450.2
 210  6.  -219.9
 300  2.  -430.0
 310  6.  -350.4
 320  10. -220.1
 400  2.  -60.0
 410  6.  -30.7
 420  10. -20.0
 430  1.  -15.0
 500  2.  -10.0
 510  6.  -5.0
 520  1.  -4.0
 600  2.  -3.0
 610  0.  -2.0


I get this error message:

pseudopotential program version  7.3.6   date:  7 - 14 - 2008


 ifae =   1ifpsp =   0ifprt =   0ifplw =   0ilogd =   4
 rlogd=   1.8 emin=  -2.4 emax=   1.6 nnt=   60
 thresh, tol =   1.000E-10   1.000E-09damp = 0.100maxit = 600

  *
   Cerium  PBE - GGA   exchange-correlation
  *

 z = 58.00xion = 0.00exfact =   5.0irel=   2
 ncspvs =   15
 rmax = 200.0aasf =   4.0bbsf =  39.0

 value of mesh generated in rinit is   523
 irel = 2 so all electron calculations use koelling-harmon equations
 ***error in koesol
 ninf  524 too big for this mesh  523


I tried changing aasf, bbsf, and rmax, and it changes the value of mesh
generated in rinit ... but still I get the same error - ninf is always 1
greater than the mesh. Does anyone know how to solve this problem?
I think it may have to do with the fact that it's a lanthanide atom.
Thanks.

[Pw_forum] all electron calculation problem

[Eyvaz Isaev]

Dear Arif,

Change your atomic configuration, and it will work.
Besides, please provide your affiliation.

Bests,
Eyvaz.


---
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Mon, 7/14/08, Arif Ismail  wrote:

> From: Arif Ismail 
> Subject: [Pw_forum] all electron calculation problem
> To: pw_forum at pwscf.org
> Date: Monday, July 14, 2008, 6:49 PM
> Hi,
> I'm trying to generate a US-PP for Ce using
> Vanderbilt's package, and the
> first step is to run the AE calculation. This is my input
> file:
> 
>10004 
> ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
>1.80 -2.4   1.6   600  rlogd,emin,emax,nnt
> (3f10.5,i5)
>1.0d-10   1.0d-09   0.10 600   thresh,tol.damp
> (2e10.1,f10.5)
>  Cerium
>   58   0.0   5.0
>  200.04.0   39.0  rmax,aasf,bbsf
> (3f10.5)
>152ncspvs,irel (2i5)
>  100  2.  -10660.8
>  200  2.  -3450.2
>  210  6.  -219.9
>  300  2.  -430.0
>  310  6.  -350.4
>  320  10. -220.1
>  400  2.  -60.0
>  410  6.  -30.7
>  420  10. -20.0
>  430  1.  -15.0
>  500  2.  -10.0
>  510  6.  -5.0
>  520  1.  -4.0
>  600  2.  -3.0
>  610  0.  -2.0
> 
> 
> I get this error message:
> 
> pseudopotential program version  7.3.6   date:  7 - 14 -
> 2008
> 
> 
>  ifae =   1ifpsp =   0ifprt =   0ifplw =   0   
> ilogd =   4
>  rlogd=   1.8 emin=  -2.4 emax=   1.6  
>   nnt=   60
>  thresh, tol =   1.000E-10   1.000E-09damp = 0.100   
> maxit = 600
> 
>  
> *
>Cerium  PBE - GGA  
> exchange-correlation
>  
> *
> 
>  z = 58.00xion = 0.00exfact =   5.0irel=  
> 2
>  ncspvs =   15
>  rmax = 200.0aasf =   4.0bbsf =  39.0
> 
>  value of mesh generated in rinit is   523
>  irel = 2 so all electron calculations use koelling-harmon
> equations
>  ***error in koesol
>  ninf  524 too big for this mesh  523
> 
> 
> I tried changing aasf, bbsf, and rmax, and it changes the
> value of mesh
> generated in rinit ... but still I get the same error -
> ninf is always 1
> greater than the mesh. Does anyone know how to solve this
> problem?
> I think it may have to do with the fact that it's a
> lanthanide atom.
> Thanks.
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum