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* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120808/6350b2da/attachment.htm