Dear all qe users, New qe users here, I've found a link about
wfck2r.xhttps://www.mail-archive.com/[email protected]/msg34168.htmland
I successfully get hBN.wfc_r1 file. but somehow I just can't open it with
matlab as that link said and I don't know how to read this file. Could you
please tell me what should I do?
Here are my two input files#######################scf input
file#######################&control calculation='scf',
prefix='hBN', outdir="./out" restart_mode='from_scratch' pseudo_dir
= './Pseudos' wf_collect=.true. nstep = 200 verbosity = 'high' /
&system ibrav = 4, celldm(1) = 4.716 celldm(3) = 2.582 nat=
4, ntyp= 2, force_symmorphic=.true. ecutwfc = 40, / &electrons
electron_maxstep = 100 conv_thr = 1.0e-8 / ATOMIC_SPECIES B 10 B.pz-vbc.UPF
N 14 N.pz-vbc.UPF ATOMIC_POSITIONS {crystal} B 0.6666667 0.3333333
0.0000000 N -0.6666667 -0.3333333 0.0000000 B -0.6666667 -0.3333333
0.5000000 N 0.6666667 0.3333333 0.5000000 K_POINTS {automatic} 6 6 2 1 1
1 #######################scf input file#######################
#######################wfck2r.x input file#######################&inputpp
prefix='hBN', outdir='./out', first_k=1 last_k=2 first_band=1
last_band=1 /#######################wfck2r.x input file#######################
DomaPhd student
School of Physics and Astronomy
Beijing Normal University
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