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

[Duy Le]

for isolated C, you need to do spin polarized calculation with the
usage of occupation card. See example 11 for details.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Mon, Mar 7, 2011 at 7:05 PM, Tram Bui <trambui at u.boisestate.edu> wrote:
> 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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