Hi, Very similar question was discussed quite recently, but for odd number of electrons. Now there are even. It might be that your system is metallic, but you consider it as a semicondictor. I.e. you did not specify "occupations" keyword.
Bests, Eyvaz. --- Marcello Rosini <marcello.rosini at unimore.it> wrote: > Hi, > I'm new to pwscf, my program stops this way: > > > WARNING: integrated charge= 299.29664324, > expected= 300.00000000 > > > > %%%%%%%%%%%%%%%%%%%%%% > > from electrons : error # 1 > > charge is wrong > > %%%%%%%%%%%%%%%%%%%%%% > > Can someone help me? I' didn't find the answer in > the forum... > Thank you > Marcello > > In the following my input file: > > &control > calculation = 'scf' > restart_mode='from_scratch', > verbosity='default', > prefix='c2.4x4', > nstep=1, > pseudo_dir = '../../../PSEUDO/', > outdir='./' > etot_conv_thr=1.0e-7, > forc_conv_thr=1.0e-5, > / > &system > ibrav=0, > celldm(1)=10.65, > nat=86, > ntyp=3, > ecutwfc =18.0, > / > &electrons > electron_maxstep = 300, > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.55 > conv_thr = 1.0d-8, > startingpot='atomic', > / > ATOMIC_SPECIES > As 74.922 As.TM.UPF > Ga 69.72 Ga_hamlu.fhi.UPF > hn 1.008 hn.UPF > CELL_PARAMETERS > 2. 0. 0. > 0. 2. 0. > 0. 0. 4.5 > ATOMIC_POSITIONS > Ga 0.250000000 0.250000000 -0.250000000 0 0 > 0 > Ga 1.250000000 0.250000000 -0.250000000 0 0 > 0 > Ga ..... > ...... > K_POINTS automatic > 4 4 1 1 1 0 > EOF > -- > ------------------------------------------------------------------------ > *Dr. ROSINI MARCELLO* > rosini.marcello at unimo.it > <mailto:rosini.marcello at unimo.it> > --------------------------------------------------- > dipartimento di fisica <http://www.fisica.unimo.it> > Universit? degli studi di Modena e Reggio Emilia > > via campi 213/a, 41100 Modena, Italy > tel +39 059 2055292 - fax +39 059 2055616 > ------------------------------------------------------------------------ > > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
