[CP2K:4516] Overestimate Cu lattice parameter

[Duy Le]

Hi Ari,

I do not understand what you meant by referring to the other paper.

No matter who did the optimization, the number should be the same if using
the same code, the same setting, the same methodology... I knew the work of
Prof. Hutter and co-author where the lattice parameter is optimized to be
3.62 A. If the my result is different from this number (not because of
numerical error), there must be an error.

Best,
Duy
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Fri, Aug 2, 2013 at 2:23 PM, Ari Paavo Seitsonen <
ari.p.s... at gmail.com> wrote:

> Dear Duy Le,
>
>   Adding to Professor Hutter's answers (10x10x10 unit cells is quite well
> converged already), the other computational approaches with the PBE
> functional in reference DOI: 10.1063/1.2187006 yield somewhat larger
> values, somewhere in between the one mentioned by you and Prof Hutter, 3.64
> Å.
>
>     Greetings,
>
>        apsi
>
>
> 2013/8/2 Duy Le <ttd... at gmail.com>
>
>> Dear CP2kers,
>>
>> I optimized Cu lattice parameter and got about 3.66 A (PBE), which is
>> overestimated by a lot. I found much smaller values, close to experimental
>> value, in some other works using CP2K. Would anyone please point out  my
>> beginner errors in my input. I used 10x10x10 supercell.
>>
>> Many thanks.
>>
>>
>> &GLOBAL
>>   PROJECT Cu101010
>>   PRINT_LEVEL MEDIUM
>>   RUN_TYPE ENERGY
>> &END GLOBAL
>> &FORCE_EVAL
>>   METHOD QS
>>   &PRINT
>>     &FORCES
>>     &END FORCES
>>   &END PRINT
>>   &DFT
>>     BASIS_SET_FILE_NAME /path/BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME /path/GTH_POTENTIALS
>>     &MGRID
>>       NGRIDS 8
>>       CUTOFF 500
>>     &END MGRID
>>     &QS
>>       METHOD GPW
>>     &END QS
>>     &SCF
>>       SCF_GUESS ATOMIC
>>       EPS_SCF 1.0e-5
>>       MAX_SCF 200
>>       ADDED_MOS 1000
>>       CHOLESKY INVERSE
>>       &SMEAR  ON
>>          METHOD FERMI_DIRAC
>>          ELECTRONIC_TEMPERATURE [K] 300
>>       &END SMEAR
>>       &DIAGONALIZATION
>>          ALGORITHM STANDARD
>>       &END DIAGONALIZATION
>>       &MIXING
>>          METHOD BROYDEN_MIXING
>>          ALPHA   0.1
>>          BETA    1.5
>>          NBROYDEN  8
>>       &END
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>     &END XC
>>   &END DFT
>>   &SUBSYS
>>     @include structure.inc
>>     &KIND Cu
>>       BASIS_SET DZVP-MOLOPT-SR-GTH-q11
>>       POTENTIAL GTH-PBE-q11
>>     &END
>>   &END SUBSYS
>> &END
>>
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>
>
>
> --
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universität Zürich
>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
>
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