Dear Users I am trying to calculate the phonon band structure of Ni(OH)2 slab on a well converged scf.
I am using QE version 6.6 (also tried 6.5 and 6.4.1). QE is compiled with the mkl-2020.2.254 parallel library. I am getting below error: Error in routine diropn (34): can't open a connected unit %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I have checked the mailing list but it could not help me. For the bulk system, it is running well. Below are my qe.in and ph.in files: &CONTROL calculation = 'scf' outdir = './tmp' pseudo_dir = './' prefix = 'pwscf' verbosity = 'default' etot_conv_thr = 0.00001 forc_conv_thr = 0.0001 nstep = 400 tstress = .true. tprnfor = .true. / &SYSTEM ibrav = 0 celldm(1)=42.3160703759d0, nat = 15 ntyp = 3 ecutwfc = 85 ecutrho = 680 starting_magnetization(1)= 1, occupations='smearing', smearing='mv', degauss=0.005, nspin=2, lda_plus_u=.true. Hubbard_U(1)=5.5 / &ELECTRONS electron_maxstep = 700 conv_thr = 1.0D-8 / &IONS ion_dynamics = 'bfgs' / &CELL / ATOMIC_SPECIES Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {crystal} Ni 0.4086271180 0.2500000000 0.0562779067 Ni 0.5310297978 0.7500000000 0.1575988843 Ni 0.6555917806 0.2500000000 0.2252620504 H 0.3556718912 0.7500000000 0.7569475855 H 0.4905989850 0.2500000000 0.7519547270 H 0.6813126358 0.7500000000 0.8495914755 H 0.3051177957 0.2500000000 0.2908234852 H 0.4287025160 0.7500000000 0.4856771252 H 0.5663785349 0.2500000000 0.5842143961 O 0.3991582306 0.7500000000 0.7744084930 O 0.5245603948 0.2500000000 0.8820391483 O 0.6867859121 0.7500000000 1.0544632655 O 0.3217306969 0.2500000000 0.0997462181 O 0.4457256438 0.7500000000 0.2821321300 O 0.5751880668 0.2500000000 0.3748931091 CELL_PARAMETERS {alat} 1.000000000000d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 0.142952837309d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 0.209983610730d0 K_POINTS automatic 1 4 4 0 0 0 ph.in &inputph recover=.true., tr2_ph = 1.0d-12 prefix ='pwscf' alpha_mix =0.3 ldisp = .true., trans=.true., fildvscf='dvscf' electron_phonon= " " nq1=1 nq2=4 nq3=4 outdir ='./tmp' fildyn = 'slab.dyn' / Any suggestion will be appreciated. Thank you very much. K.C. Bhamu Postdoctoral Fellow University of Ulsan ROK
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