[Pw_forum] reading_namelist error #19

[Masoud]

Hi *Elie*

As I know in the new version of Quantum Espresso the CELL_PARAMETERS card
is different with the version 4.
it is something like:

cell_parameters {alat|Bohr|Angstrom}

Also you 'd better get noticed that the XCrysDen is going to be compatible
with such parameters especially when you use ibrav=0, so you should use
it carefully.
For example you may read position of atoms wrong with the current version
of XCrysDen.

Please change the parameters appropriately and check your job again. Also
you can contact me in private and send me your input file to be checked.



Best Wishes, m





----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali



Professor Marzari,
Sorry my mistake, I have not pasted the CELL_PARAMETERS section. The error
is still there with the presence of CELL_PARAMETERS.
Thanks
&control
prefix='Graphyne',
calculation='vc-relax',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
verbosity='high',
pseudo_dir =
'/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',
outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GRAPHYNEDIR',
/
&system
ibrav= 0, nat=8, ntyp= 2, ecutwfc =32,
ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02
/
&electrons
conv_thr=1.D-7,
mixing_beta=0.3D0,
mixing_mode='local-TF',
diago_david_ndim=2,
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs',
/
CELL_PARAMETERS
(alat) {hexagonal}
0.500000000 0.866025404 0.000000000
0.500000000 -0.866025404 0.000000000
0.000000000 0.000000000 6.293266205 .............
>* Date: Wed, 8 Aug 2012 16:27:42 +0200
*>* From: nicola.marzari at epfl.ch
<http://www.democritos.it/mailman/listinfo/pw_forum> *>* To: pw_forum at
pwscf.org
<http://www.democritos.it/mailman/listinfo/pw_forum> *>* Subject: Re:
[Pw_forum] reading_namelist error #19
*>
* *>* On 08/08/2012 16:18, Elie M wrote:
*>* > Hello all,
*>* >
*>* > &system
*>* > ibrav= 0, celldm(1)= 9.008277, nat=8, ntyp= 2, ecutwfc =32,
*>* > ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02
*>
* *>
* *>* your unit cell is not well defined - ibrav 0 requires cell_parameters
*>
* *>*
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486403
*>
* *>
* *>
* *>* ----------------------------------------------------------------------
*>* Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL*
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