[Pw_forum] calculation wouldn't run using espresso-4.2.1 but did run with espresso-4.1.3

[Tram Bui]

Dear Emine,
      Thank you for your respond. And to answer your chain of questions :),
this is what I have got
-   First my installation was successful. I have done tons of calculation
for single silicon as well as silicon carbide system and everything works
fine, except when it comes to this single carbon atom calculation.
-   Second, the erroe message was: "the convergence was not achieved after
100 interations" (so you can see that the i took really long for this
calculation but no result was given in the end)
-    Third, we tried the calculation with my thesis advisor computer,it
didn't work and gave out the same problem.
-    Forth, I have tried to do the calculation using older version of QE,
and it worked!!, but again, isn't the newer version supposed to work better
than the older one? not mention about the fact that it should give more
accurate results.
    So now both my advisor and I couldn't figure out why it is not working
with properly in espresso-4.2.1. and I really appreciate any help from
everyone!

Thank you,
Tram

On Mon, Mar 7, 2011 at 4:44 PM, Emine Kucukbenli <kucukben at sissa.it> wrote:

> Dear Tram Bui,
> Doesnt it bug you that such a simple calculation which almost 'tests' the
> pw.x doesnt work in your installation but seems to work for everyone else?
> :)
>
> ok, sorry lets get serious: was your installation successful? what is the
> error message? how does it stop? can you reproduce the same problem in
> another machine/compiler etc?
> what have you done to locate the problem?
> yadda yadda.. the usual questions which i think you should have asked
>  yourself before posting.. :)
>
> emine kucukbenli, phd student, sissa, italy
>
>
>
> Quoting Tram Bui <trambui at u.boisestate.edu>:
>
>  Hi Everyone,
>>     I have post a question regarding the single atom calculation for
>> carbon
>> simple cubic system last month. I was using the ultra-soft pseudopotential
>> of C as :C.pbe-van_ak.UPF. And the calculation ran fine using
>> espresso-4.1.3
>> (oder version), but not for espresso-4.2.1 (latest version). So would you
>> let me know what might have been my problem? was it my input file or the
>> new
>> version of quantum espresso? I also attached my input file here for more
>> info.
>>
>> Regard,
>> Tram Bui
>>
>> M.S. Materials Science & Engineering
>> trambui at u.boisestate.edu
>>
>>
>
>
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-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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