Probably you are trying to use at the same time PPs that have been built for different XC functionals.
This is a FAQ, so please take some time to search in the forum archives and in the user guide. For instance you can have a look here: http://www.quantum-espresso.org/user_guide/node42.html GS On 05/07/2010 05:28 AM, Olga Sedelnikova wrote: > Dear All, > > I am trying to optimize NH3 molecul. > The error was: > from readpp : error # 2 > inconsistene DFT read > > My input file was: > &control > calculation='relax', > restart_mode='from_scratch', > prefix='nh3', > disk_io='low', > wf_collect=.TRUE., > pseudo_dir='', > outdir='' > / > &system > ibrav = 0, > celldm(1)= 1.0 > nat = 4, > ntyp = 2, > ecutwfc = 16.0, > nbnd = 128, > ecutrho=200.0, > occupations='smearing', > degauss=0.02 > / > &electrons > mixing_mode='local-TF' > mixing_beta = 0.7, > conv_thr = 1.0d-6 > / > &ions > ion_dynamics='bfgs' > ion_positions='default' > / > ATOMIC_SPECIES > H 1.0d0 H.vbc.UPF > N 16.0d0 N.BLYP.UPF > CELL_PARAMETERS {cubic} > 30.00000 0.000000 0.000000 > 0.000000 30.000000 0.000000 > 0.000000 0.000000 30.000000 > ATOMIC_POSITIONS {angstrom} > N -1.111 0.001 -1.058 > H -0.900 -0.555 -1.882 > H -1.939 -0.397 -0.623 > H -1.349 0.938 -1.372 > K_POINTS {automatic} > 1 1 1 0 0 0 > > The error was: > from readpp : error # 2 > inconsistene DFT read > > I did not see this error before. > I great appreciate all your instructions. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100507/b537c877/attachment.htm