Code version? If I remember correctly this was fixed 11 months ago: http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F&view=rev&revision=11040
Paolo On Sat, May 16, 2015 at 9:18 AM, 高强 <[email protected]> wrote: > Dear all > I am using ph.x to do phonon calculations. But when I am doing > calculations, the programme reported a problem. > > At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout') > Fortran runtime error: Expected REAL for item 3 in formatted transfer, got > INTEGER > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > The scf.in file is as following: > &control > calculation='scf' > restart_mode='from_scratch', > prefix='si' > pseudo_dir = './', > outdir='./' > / > &SYSTEM > ibrav = 4, > celldm(1) = 8.0502333260928, > celldm(3) = 4.6948356807512, > nat = 7, > ntyp = 2, > ecutwfc = 30 , > ecutrho = 300 , > occupations = 'smearing' , > degauss = 0.02 , > smearing = 'gaussian' , > / > &ELECTRONS > diagonalization = 'david' > conv_thr = 1.0d-8 > mixing_beta = 0.7 , > / > ATOMIC_SPECIES > C 12.01100 C.pbe-van_ak.UPF > Li 6.91400 Li.pbe-n-van.UPF > ATOMIC_POSITIONS alat > Li 0.000000000 0.000000000 0.458863123 > C 0.336574542 -0.000000000 -0.000000000 > C -0.336574542 -0.000000000 0.000000000 > C 0.168287271 0.291482104 -0.000000000 > C 0.168287271 -0.291482104 0.000000000 > C -0.168287271 0.291482104 -0.000000000 > C -0.168287271 -0.291482104 0.000000000 > K_POINTS automatic > 6 6 1 1 1 1 > > > > Now is the elph.in file > > > Electron-phonon coefficients for Al > &inputph > tr2_ph=1.0d-8, > prefix='si', > fildvscf='aldv', > amass(1)=6.91400, > amass(2)=12.01100, > outdir='./', > fildyn='al.dyn', > electron_phonon='interpolated', > el_ph_sigma=0.05, > el_ph_nsigma=10, > trans=.true., > ldisp=.true. > nq1=3, nq2=3, nq3=1 > / > ~ > ~ > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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