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 Laboratory of Material University of Science and Technology of Oran 31000 Oran Algeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/736b1c6b/attachment.html
