[Pw_forum] Wrong frequencies on STO phonons

["Alejandro Rébola"]

I'm increasing nbnd, I'll see what happens.
I have another question. Apparently there's a change in the format of the
file containing the force constants (name.fc) in espresso 5.0.0 wrt to
previous versions. In 4.3.2, the name.fc contains the type of the
structure on the second line (e.g. cubic), but this line is absent in
5.0.0. This causes the matdyn.x code to crash. Did anybody else have this
problem?
Thanks,

Alejandro


On Tue, July 24, 2012 2:19 am, Andrea Dal Corso wrote:
> What happens if you increase nbnd?
>
> HTH,
>
> Andrea
>
> On Mon, 2012-07-23 at 13:21 -0500, "Alejandro Rébola" wrote:
>> Dear Paolo,
>>
>> The solution was to use the 5.0 version. I tried many times with the
>> 4.2.1
>> (default on NERSC for some reason), and also with the 4.3.2 version,
>> obtaining all the time wrong frequencies and wrong dielectric constants.
>> I
>> also did the same calculations on a different cluster, where they have
>> the
>> 4.3.2 version, same result. I was using exactly the same input files in
>> all cases and repeating the whole procedure -recalculating scf step. I
>> have no idea what could be the problem. But when I redid everything with
>> the 5.0 version instead, I got same results as you did.
>> Thank you for your time and help,
>>
>> Alejandro
>>
>> On Sun, July 22, 2012 1:58 am, Paolo Giannozzi wrote:
>> >
>> > On Jul 21, 2012, at 12:55 , Alejandro Rébola wrote:
>> >
>> >> I'm running the very same files on NERSC, using espresso 4.3.2 and
>> >> what
>> >> I'm getting is:
>> >
>> > here is what I get (with smaller thresholds, but it makes no
>> > difference):
>> > http://www.fisica.uniud.it/~giannozz/public/STO.tar.gz
>> >
>> > P.
>> > ---
>> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> > Phone +39-0432-558216, fax +39-0432-558222
>> >
>> >
>> >
>> >
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>> >
>>
>>
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> Andrea Dal Corso                    Tel. 0039-040-3787428
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