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</style><font face="Courier">When I am calculating gamma phonon,<br />error message is as follows<br /><br /><br /> Program PHONON v.3.2.3 starts ...<br /> Today is 16Jul2008 at 18:14: 3<br /><br /> Parallel version (MPI)<br /><br /> Number of processors in use: 2<br /> R & G space division: proc/pool = 2<br /><br /> Ultrasoft (Vanderbilt) Pseudopotentials<br /><br /> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br /> from phq_readin : error # 1<br /> reading inputph namelist<br /> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br /><br /> stopping ...<br /><br /><br />What is the problem?<br />I have tried many times as inputph changes,<br />I can not succeed.<br />Please help me out!!!<br /><br /><br />Input files are as follows<br /><br />#This is relaxing PW file<br /> &control<br /> prefix='H2'<br /> calculation='relax'<br /> restart_mode='from_scratch'<br /> pseudo_dir='$PSEUDO'<br /> outdir='./OUT'<br /> nstep=130<br /> /<br /> &system<br /> ibrav= 0, celldm(1) =1.889726878, nat=2, ntyp=1, nspin=1<br /> ecutwfc=35, occupations='smearing', degauss=0.0007353,<br /> starting_magnetization(1)=0.001<br /> /<br /> &electrons<br /> electron_maxstep=250<br /> mixing_mode = 'plain'<br /> mixing_beta = 0.01<br /> conv_thr = 1.0e-6<br /> /<br /> &ions<br /> /<br />ATOMIC_SPECIES<br /> H 1.008 H.pbe-van_bm.UPF<br />ATOMIC_POSITIONS {angstrom}<br />H 0.0 0.0 0.0<br />H 0.75 0.0 0.0<br />K_POINTS {automatic}<br /> 1 1 1 0 0 0<br />CELL_PARAMETERS { cubic }<br /> 11.00000 0.00000 0.00000<br /> 0.00000 10.00000 0.00000<br /> 0.00000 0.00000 10.00000<br /><br />#This is gamma phonon file<br /> &inputph<br /> tr2_ph=1.0d-14,<br /> prefix='H2',<br /> epsil=.true.,<br /> amass(1)=1.008,<br /> outdir='$OUT/',<br /> fildyn='H2.dynG',<br /> /<br />0.0 0.0 0.0<br /></font>
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