The most obvious explanation for a "davcio" problem is insufficient disk space. You should first of all understand if it is reproducible, if it happens on other machines, etc. Also note that non-collinear spin-orbit phonon calculations are a relatively recent implementation. You may have better luck with a more recent version of QE.
P. On Dec 19, 2012, at 12:00 , farouk boutaiba wrote: > > > Dear all, > > I try to calculate phonon for LiAu compound with QE 4.3.1. > > The input file are: > --------------------------------------------------------------------- > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='LiAu', > tprnfor = .true., > tstress =.true., > pseudo_dir = '/root/espresso-4.3.1/pseudo/', > outdir='/home/lpmf/tmp/' > / > &system > ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2, > lspinorb=.true., > noncolin=.true., > starting_magnetization=0.0, > occupations='smearing', > degauss=0.02, > smearing='mp', > ecutwfc =80.0, > ecutrho =240.0, > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Li 6.941 Li.pz-mt_fhi.upf > Au 196.96 Au.pz-mt_fhi.upf > ATOMIC_POSITIONS > Li 0.00 0.00 0.00 > Au 0.25 0.25 0.25 > Au 0.50 0.50 0.50 > Li 0.75 0.75 0.75 > K_POINTS AUTOMATIC > 4 4 4 1 1 1 > ---------------------------------------------------------------------- > --------- > and: > > phonons of AlAs > &inputph > tr2_ph=1.0d-14, > prefix='LiAu', > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=06.941, > amass(2)=196.96, > outdir='/root/tmp/', > fildyn='LiAu.dyn', > / > ---------------------------------------------------------------------- > ----------- > For the first q-point it works, but for the last 5 q-points, i get > the following error message: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from davcio : error # 21 > error while writing to file > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping > > Can someone help me? > > Sincerely, > > BOUTAIBA Farouk > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
