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
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