[Pw_forum] SCF output information when testing espresso4.0cvs3

[Stefano Baroni]

On Apr 28, 2008, at 2:17 PM, Paolo Giannozzi wrote:

> Zheng Bing wrote:
>
>> The input is as following:
>> ----------------------------------------
>>  &control
>>     calculation='scf', pseudo_dir = '$pseudi', outdir='$workdir',
>>     prefix='bmo_4.2', disk_io='high', verbosity='high',/
>>  &system
>>     ibrav=0,celldm(1)=7.3894,nat=5,ntyp=3,nbnd=30,ecutwfc=35.0,
>>     ecutrho=350.0,occupations='smearing',smearing='gaussian',
>>     degauss=0.01, starting_magnetization(2)=1.0,
>>     constrained_magnetization='atomic',
>>     lambda=1.0, nspin=2,
>>  &electrons
>
> there must be a missing line here
>
>>     conv_thr =  1.0d-2
>
> too small for meaningful results

you mean "too large", Paolo, don't you?

SB

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080428/606c9bfa/attachment.html>