FW: [CPMD-list] La Pseudopotential
Dai Ling
g0306324 at nus.edu.sg
Thu Jun 9 12:56:33 CEST 2005
Dear Abraham,
Thanks for you reply. I am trying to take a look of oxygen ion diffusion
inside of LaMnO3 bulk.
For the PP you mentioned in PWSCF library, I tried to download and run
it. However, it looks like the format is not recognized by CPMD. I did a
very simple test for O only, the input and output are as following:
&CPMD
OPTIMIZE GEOMETRY
&END
&SYSTEM
SYMMETRY
2
CELL ABSOLUTE DEGREE
3.88 3.88 3.88 90 90 90
CUTOFF
60
DUAL
4
TESR
2 2 2
ANGSTROM
SCALED
&END
&ATOMS
*O_PBE_VAN VANDERBILT UPF
LMAX=P
1
0.5 0.5 0.5
&END
&DFT
FUNCTIONAL PBE
&END
------------------------------------------------------------------------------------
Job Name : Super222 Job ID : 5105.store001
Submitted by user: cc0504
Date: Thu Jun 9 18:41:16 SGT 2005
-------------------------------------------------------------------
PROGRAM CPMD STARTED AT: Thu Jun 9 18:41:16 2005
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*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
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VERSION 3.9.2
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** May 17 2005 -- 10:16:41 ***
THE INPUT FILE IS: /home1/mic/cc0504/paul/test1_inp
THIS JOB RUNS ON: opto007
THE CURRENT DIRECTORY IS:
/home1/mic/cc0504/paul
THE TEMPORARY DIRECTORY IS:
/home1/mic/cc0504/paul
THE PROCESS ID IS: 25546
OPTIMIZATION OF IONIC POSITIONS
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
GEOMETRY OPTIMIZATION BY GDIIS/BFGS
SIZE OF GDIIS MATRIX: 5
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 2680/ 62108 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 O -3.666068 3.666068 3.666068 3
****************************************************************
NUMBER OF STATES: 3
NUMBER OF ELECTRONS: 6.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
O_PBE_VAN
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Generated using Vanderbilt code, version 7 3 4
Author: Bernd Meyer Generation date: 10 2 2003
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calc
1.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E
2S 2 0 2.00 10.00000000000 1.10000000000 -1.757645
2P 2 1 4.00 10.00000000000 1.10000000000 -0.664245
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* O 15.9994 1.2000 NO UPF NC *
****************************************************************
p0_25546: p4_error: : 1
Abraham Alaka wrote:
> Can I ask:
>
> What sort of calculations are you trying to perform?
>
> You may just have to generate them yourself and then
> test them..
>
> The fhi98 package is good really good for testing
> ghost states but ultimately you'll probably have to do
> a few cpmd runs with the generated PP and compare with
> one that you know works...
>
> A good starting point are the settings that the
> 'recognised' PPs were generated under; copy them and
> modify as you see fit..
>
> There are also a few codes out there for generating
> PPs and converting them between different formats. You
> could do a search of the list. I think a few people
> have talked about this before....
>
> The PWSCF project has a great library of PPs. You can
> have a look at some of the PPs to get an idea...
>
> You could also try a google search or read up on any
> papers about issues that you may have to consider when
> generating the PP...
>
> Last but not least you could just look up papers where
> a similar calculation has been done and ask the
> authors
> if they still have the PP....
>
> Best of luck and I hope this helps..
>
> A.
> --- Michael Sullivan <michael at ihpc.a-star.edu.sg>
> wrote:
>
>> A colleague of mine has this question for the list:
>>
>> I am trying to do some calculations for LaMnO3 with
>> CPMD. But It is
>> difficult to find a set of pseudopotential for this
>> system. Currently, I
>> am using La-MT_HCTH_SEMI.psp, O_MT-GIA_BLYP.psp, and
>> Mn_MT_BLYP.psp for
>> preliminary test. The PP for Mn was created with
>> fhi98pp package.
>>
>> It looks like that I should use BLYP PP for La also
>> since I use BLYP as
>> xc functional.
>>
>> Does anyone have a BLYP PP for La? Or does any one
>> has any suggestions
>> for the PP that I can use?
>>
>> Thank you.
>>
>> Regards
>> Hongmei
>>
>> _______________________________________________
>> CPMD-list mailing list
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>> http://cpmd.org/mailman/listinfo/cpmd-list
>>
>
>
>
>
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