[Pw_forum] Removed pseudopotentials

[Miguel Martínez Canales]

Dear pwscf users and developers,

I've been browsing the pseudopotential database as of late, and I've 
noticed that Li.pbe-s-van_ak.UPF has been removed due to wrong phonon 
results. There are other very similar pseudopotentials, whose main 
difference, apart from F_xc,  seems to be a slightly different occupation 
(2s0.80 2p0.20 agains 2s0.95 2p0.05). I suspect that, being so similar, 
these pseudopotentials might share the same problem. Have these been tested 
in the same environment than the PBE pseudopotential? If the answer is 
negative, I will test them as long as someone tells me in which condition 
the PBE pseudo failed.

On a similar note, I suspect that Ge.pw91-n-van.UPF may also give wrong 
phonon results (negative frequencies of the fcc phase at ambient pressure), 
but I will send a script in a couple of minutes. I'll of course share my 
results.

Miguel

-- 

Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437


  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

George Bernard Shaw

[Pw_forum] 3.2 executables

[Amall Ramanathan]

Hi,
Thanks for your email. I do not have a Fortran compiler thats why I was
interested if somebody who has compiled and has the executables in the bin
directory of pwscf on his comuter for version 3.2 could send me
the executables as a zipped attachment to my email. Thanks, keep in touch.
Amall*,*
amallahmad at gmail.com

On 2/19/07, halim said  wrote:
>
> Hi,
>
> I would like please to ask you, do you have compiler 90 fortran in your
> machine, could you please give me informations which compiler do you have in
> your machine, also do you have packages for algebra optimizations.
>
> Could you give me these informations, may be I could help.
>
> If you have compiler intel fortran and mkl libraries are in your pc, every
> thing is fine.
>
> just what you need to get the excecutable, type:
>
> ./configure (first step)
>
> make pw (second step)
>
> if you want to compile just pw code otherwise for comipling every thing
> you should type make all.
>
> I am looking forward your email.
>
> Regards,
>
> Halim
>
>
>
> *Amall Ramanathan * a ?crit :
>
> Hi,
> I am a new user and would appreciate it if aybody who has complied pwscf
> version 3.2 for a  sequential pentium 4 machine under linux can send me
> only the executables bin folder in zip or tar format as a attachment to my
> email or please put it in the pwscf.org home so that I and anybody else in
> need of it can download it.
> Thanks,
> Amall
> amallahmad at gmail.com
>
>
>  --
> D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos questions
> ! Profitez des connaissances, des opinions et des exp?riences des
> internautes sur Yahoo! 
> Questions/R?ponses<http://fr.rd.yahoo.com/evt=42054/*http://fr.answers.yahoo.com>.
>
>
>
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[Pw_forum] 3.2 executables

[Marcel Mohr]

Hi

The intel fortran and c compiler are free for non-commercial. You can 
download them.

Here, the compilation of pw was 
1.) really easy (the configure script does everything)
2.) not portable, due to some linked libraries (somebody who has 
statically linked, can probably overcome this)

In the current version the graphical user interface (pwgui) is missing, so 
maybe try espresso-3.1.1 (for pwgui) and espresso-3.2.1 for newest 
version.

Kind Regards

Marcel


Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin
marcel at physik.tu-berlin.de   Sekr. PN 5-4
TEL: +49-30-314 24442   Hardenbergstr. 36
FAX: +49-30-314 27705   10623 Berlin


On Tue, 20 Feb 2007, Amall Ramanathan wrote:

> Hi,
> Thanks for your email. I do not have a Fortran compiler thats why I was
> interested if somebody who has compiled and has the executables in the bin
> directory of pwscf on his comuter for version 3.2 could send me
> the executables as a zipped attachment to my email. Thanks, keep in touch.
> Amall*,*
> amallahmad at gmail.com
>
> On 2/19/07, halim said  wrote:
>> 
>> Hi,
>> 
>> I would like please to ask you, do you have compiler 90 fortran in your
>> machine, could you please give me informations which compiler do you have 
>> in
>> your machine, also do you have packages for algebra optimizations.
>> 
>> Could you give me these informations, may be I could help.
>> 
>> If you have compiler intel fortran and mkl libraries are in your pc, every
>> thing is fine.
>> 
>> just what you need to get the excecutable, type:
>> 
>> ./configure (first step)
>> 
>> make pw (second step)
>> 
>> if you want to compile just pw code otherwise for comipling every thing
>> you should type make all.
>> 
>> I am looking forward your email.
>> 
>> Regards,
>> 
>> Halim
>> 
>> 
>> 
>> *Amall Ramanathan * a ?crit :
>> 
>> Hi,
>> I am a new user and would appreciate it if aybody who has complied pwscf
>> version 3.2 for a  sequential pentium 4 machine under linux can send me
>> only the executables bin folder in zip or tar format as a attachment to my
>> email or please put it in the pwscf.org home so that I and anybody else in
>> need of it can download it.
>> Thanks,
>> Amall
>> amallahmad at gmail.com
>> 
>>
>>  --
>> D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos questions
>> ! Profitez des connaissances, des opinions et des exp?riences des
>> internautes sur Yahoo! 
>> Questions/R?ponses.
>> 
>> 
>> 
>

[Pw_forum] 3.2 executables

[Axel Kohlmeyer]

On Tue, 20 Feb 2007, Marcel Mohr wrote:

MM> Hi
MM> 
MM> The intel fortran and c compiler are free for non-commercial. You can 
MM> download them.
MM> 
MM> Here, the compilation of pw was 
MM> 1.) really easy (the configure script does everything)
MM> 2.) not portable, due to some linked libraries (somebody who has 
MM> statically linked, can probably overcome this)

please note that due to the way the system libraries
work on linux, static binaries are _less_ portable
than dynamically linked ones. you get best portability
by linking 'semi-static', i.e. you link everything
but libc statically and do so on a very old machine
(libc is backward- but not forward-compatible).

that being said, the argument of not having a fortran
compiler is weak and installing one, e.g. g95, is
straightforward. 

cheers,
   axel.

MM> 
MM> In the current version the graphical user interface (pwgui) is missing, so 
MM> maybe try espresso-3.1.1 (for pwgui) and espresso-3.2.1 for newest 
MM> version.
MM> 
MM> Kind Regards
MM> 
MM> Marcel
MM> 
MM> 
MM> Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin
MM> marcel at physik.tu-berlin.de   Sekr. PN 5-4
MM> TEL: +49-30-314 24442   Hardenbergstr. 36
MM> FAX: +49-30-314 27705   10623 Berlin
MM> 
MM> 
MM> On Tue, 20 Feb 2007, Amall Ramanathan wrote:
MM> 
MM> > Hi,
MM> > Thanks for your email. I do not have a Fortran compiler thats why I was
MM> > interested if somebody who has compiled and has the executables in the bin
MM> > directory of pwscf on his comuter for version 3.2 could send me
MM> > the executables as a zipped attachment to my email. Thanks, keep in touch.
MM> > Amall*,*
MM> > amallahmad at gmail.com
MM> >
MM> > On 2/19/07, halim said  wrote:
MM> >> 
MM> >> Hi,
MM> >> 
MM> >> I would like please to ask you, do you have compiler 90 fortran in your
MM> >> machine, could you please give me informations which compiler do you 
have 
MM> >> in
MM> >> your machine, also do you have packages for algebra optimizations.
MM> >> 
MM> >> Could you give me these informations, may be I could help.
MM> >> 
MM> >> If you have compiler intel fortran and mkl libraries are in your pc, 
every
MM> >> thing is fine.
MM> >> 
MM> >> just what you need to get the excecutable, type:
MM> >> 
MM> >> ./configure (first step)
MM> >> 
MM> >> make pw (second step)
MM> >> 
MM> >> if you want to compile just pw code otherwise for comipling every thing
MM> >> you should type make all.
MM> >> 
MM> >> I am looking forward your email.
MM> >> 
MM> >> Regards,
MM> >> 
MM> >> Halim
MM> >> 
MM> >> 
MM> >> 
MM> >> *Amall Ramanathan * a ?crit :
MM> >> 
MM> >> Hi,
MM> >> I am a new user and would appreciate it if aybody who has complied pwscf
MM> >> version 3.2 for a  sequential pentium 4 machine under linux can send me
MM> >> only the executables bin folder in zip or tar format as a attachment to 
my
MM> >> email or please put it in the pwscf.org home so that I and anybody else 
in
MM> >> need of it can download it.
MM> >> Thanks,
MM> >> Amall
MM> >> amallahmad at gmail.com
MM> >> 
MM> >>
MM> >>  --
MM> >> D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos 
questions
MM> >> ! Profitez des connaissances, des opinions et des exp?riences des
MM> >> internautes sur Yahoo! 
MM> >> 
Questions/R?ponses.
MM> >> 
MM> >> 
MM> >> 
MM> >

-- 
===
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
===
If you make something idiot-proof, the universe creates a better idiot.