Use latest version 5.1.2 On Sat, May 16, 2015 at 9:35 AM, 高强 <[email protected]> wrote:
> > I am using quantum espresso-5.1.1 version. > Thanks for you kind help. But how to tackle this problem? > > -----原始邮件----- > *发件人:*"Paolo Giannozzi" <[email protected]> > *发送时间:*2015-05-16 15:28:06 (星期六) > *收件人:* "PWSCF Forum" <[email protected]> > *抄送:* > *主题:* Re: [Pw_forum] A quesion on phonon calculation > > > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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