[Pw_forum] program modification of virtual.f90
Stefano Baroni
baroni at sissa.it
Mon Mar 24 16:50:33 CET 2008
Dear Yukihiro: many thanks for your interest i PWscf and Quenatum
ESPRESSO. Some of the people that may address your query are likely
not available during the next few days. I wish your question will be
answered soon. Cheers - SB
On Mar 21, 2008, at 8:54 AM, yukihiro_okuno at fujifilm.co.jp wrote:
>
> Dear PW users and developer.
>
> I now want to use virtual crystal approximation for USPP.
>
> The virtual.f90 is not implemented still on the case
>
> that riiners is different ( where riiner is the length of pseudized
> argumentation function and
>
> if r < rinner Q function is given like Q_{n,m}(r) = r^{L} * (C1 +
> C2r^{2}
> + C3r^{4} + .... ),
>
> The virtual.x output error message like
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> from Virtual : error # 1
> different rinner are not implemented (yet)
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
>
>
> So I want to modify the virtual.f90 in order to use for the case
> that
> ultra soft pseudo potentials
>
> have different rinner.
>
> If atom A and B had different different riiner r_A, r_B respectively (
> which lengths specify the pusedized lengths of
>
> charge argumentation function Q_{n,m}(r), if r < riiner, Q is
> expressed
> like polynomial; Q_{n,m}(r) = r^{L} * (C1 + C2r^{2} + C3r^{4} + ....
>
> and r > riiner Q{n,m}(r) = qfun(r) where qfun is defined in the
> UPF file
> format.)
>
>
> ( we follow the paper PRB vol47 10142)
>
> The modification of virtual.f90 when A atom and B atom is mixed by
> the
> ratio A:B= x:1-x , I planed the modification like ,
>
> 1) We set new riiner = min(r_{A}.r_{B}) for each angular
> momentum L
> for the virtual atom.
>
> 2) then we make virtual potential like
>
> r < min(r_{A}. r_{B}) = r_{A} = r_inner ( we set r_{A} <
> r_{B} )
>
> upf_qfcoef(n,m) = x * qfcoef_{A} (where n, m is for A atom
> index
> and qfcoef is A atom pseudized polynomial coefficient C1,C2....)
>
> upf_qfcoef(n,m) = (1-x) * qfcoef_{B} (where n,m is for B atom
> index
> and qfcoef is B atom pseudized polynomial coefficient )
>
> r_{A} < r < r_{B}
>
> qfun(n,m)[r} = x * r^{L} * (C1_{A} + C2_{A} * r^{2} + C3_{A} *
> r^{4} +
> ...)
>
> qfun(n,m)[r] = (1-x) * qfun_{B} ( where qfun is the argumentation
> function for r > riiner which are specified in UPF file ).
>
> r_{B} < r
>
> qfun(n,m)[r} = x * qfun_{A}
>
> qfun(n,m)[r] = (1-x) * qfun_{B}
>
>
> Is it right the above mentioned plan I wrote in order to modify the
> virtual.f90 ?
>
>
> Sincerely,
>
>
> Yukihiro Okuno.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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