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[Hana Milani <hana.milani@yahoo.com>]

Dear Aldo,

it's an honor to get your reply.

I have generated a good pseudo for "zn" using a simplex code a friend of mine provided me considering the scalar relativistic effects, it worked well for me in another code.

But for ABINIT, I promise, I have used Troulier Martins in ABINIT web itself, I will go through cheking my pseudo as well, but being entangled in the loop of ddk, do you think it relates to the pseudo? (I checked the run once with ecut 10 and it finished) I have been slapped by parallel runs many times, that's why I suspected this!

Best wishes,
Hana

---

From: Aldo Humberto Romero <aromero@qro.cinvestav.mx>
To: forum@abinit.org
Cc: forum@abinit.org
Sent: Monday, December 22, 2008 7:59:56 PM
Subject: Re: [abinit-forum] nband and pseudopotential

Dear Hana

did you test your pseudo? in the calculations we have
performed for ZnO, vacancies and impurities, in such system
we have not run with such a problem... in particular, we
have used the pseudos obtained directly from the abinit web
page and also we have generated some others, to check the
dependence on the d-electrons, by using the Martins code
(link from  the abinit web page) and the OPIUM code..
in all of them, after checking for ghost states and
behavior of the pseudo, we have been able to reproduce many
different experimental quantities... are you sure about the quality
of your pseudo? remember to look for pseudos and also
to look the potentials of the different states and compare with
an all electron..

regards


-aldo.
> I have used tolwfr, still it is playing around 10^-9
>
> here's a part of the log:
>
>
> ETOT 661  -127.51069897233
> 0.000E+00 8.189E-09 0.000E+00
>
> scfcv3: in loop continue
> -P-0000
> leave_test : synchronization done...
>
> vtorho3: loop on k-points and spins done in parallel
> vtorho3 : MPI_ALLREDUCE, buffer of size 1609976 bytes
>
> and here's the input:
>
>  ndtset  3
>
> # Set 1 : Initial self-consistent run
>
>  iscf1  7
>  kptopt1  1
>  tolvrs1  1.0d-18
>
>
> # Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
> #        Born effective charges in dataset 3
>
>  getwfk2  -1
>  iscf2  -3
>  kptopt2  2
>  nqpt2  1
> qpt2  0 0 0
> rfelfd2  2
>  rfdir2  1 1 1
>  tolwfr2  1.0d-22
>
> # Set 3 : response-function calculations for all needed perturbations
>
>  getddk3  -1
>  getwfk3  -2
>    iscf3  5
>  kptopt3  2
>    nqpt3  1
>      qpt3  0 0 0
>  rfphon3  1
>  rfatpol3  1 4
> rfstrs3  3
>    rfdir3  1 1 1
>  tolvrs3  1.0d-8
>
> #Common input data
>
> # acell  COPY RELAXED RESULT FROM PREVIOUS CALCULATION
>
>  acell  6.0445485226E+00  6.0445485226E+00  9.7636050422E+00 Bohr
>  rprim  sqrt(0.75)  0.5  0.0
>          -sqrt(0.75)  0.5  0.0
>          0.0        0.0  1.0
>
> #Definition of the atom types and atoms
>
>  ntypat  2
>  znucl  30 8
>  natom  4
>  typat  1 1 2 2
>
> #Starting approximation for atomic positions in REDUCED coordinates
> #based on ideal tetrahedral bond angles
>
> # xred  COPY RELAXED RESULT FROM PREVIOUS CALCULATION
> # Here is a set of default values, for automatic testing : suppress it and
> fill the previous line
>  xred    3.3333333333E-01  6.6666666667E-01  0.0000000000E+00
>              6.6666666667E-01  3.3333333333E-01  5.0000000000E-01
>              3.3333333333E-01  6.6666666667E-01  3.7862954147E-01
>              6.6666666667E-01  3.3333333333E-01  8.7862954147E-01
>
>
> #Gives the number of bands, explicitely (do not take the default)
>  nband  22
>
> #Definition of the plane wave basis set
>    ecut  60
>  ecutsm  0.5
>
> #Definition of the k-point grid
>  kptopt  1
> kptrlatt  6  0  0
>          0  6  0
>          0  0  3
> nshiftk  1
>  shiftk  0.0 0.0 0.5
>
>
>


---------------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938
email: aromero@qro.cinvestav.mx
      aldorome@gmail.com
www: qro.cinvestav.mx/~aromero