[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 -  
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