[Pw_forum] ph.x Error in routine phq_readin (1): reading inputph namelist
Kemal Ramic
kramic12 at gmail.com
Sat Jun 17 12:36:22 CEST 2017
Dear all,
After searching through mail list, even though there are many posts with
similar error, I havent been able to find the solution to the error. I am
adding my pw.x scf and ph.x file.
Can somebody please help me find the error and thanks in advance,
Kemal.
ph.x input file
PW91 CH2 phonons
&INPUTPH
prefix='PEpw91',
ldisp=.true.,
fildyn='PEpw91.dyn',
nq1=4,
nq2=4,
nq3=4,
tr2_ph=1.0d-12,
amass(1)=1.00794,
amass(2)=12.011,
outdir="./PEpw91phx",
/
pw.x input file:
&control
calculation = 'scf'
pseudo_dir = './'
prefix='PEpw91',
verbosity='high',
restart_mode='from_scratch',
outdir='./PEpw91',
wf_collect = .true.,
/
&system
ibrav= 8,
celldm(1)=7.417,
celldm(2)=2.54,
celldm(3)=4.939,
nat=12, ntyp=2,
ecutwfc=80,
ecutrho=400.0,
/
&electrons
electron_maxstep = 100,
diagonalization="cg"
mixing_mode = "plain"
mixing_beta = 0.5
/
ATOMIC_SPECIES
H 1 H.pw91-van_ak.UPF
C 12 C.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
H 0.18640000000000 0.25000000000000 0.01150000000000
H 0.31360000000000 0.75000000000000 0.51150000000000
H 0.81360000000000 0.75000000000000 0.98850000000000
H 0.68640000000000 0.25000000000000 0.48850000000000
H 0.02710000000000 0.25000000000000 0.27760000000000
H 0.47290000000000 0.75000000000000 0.77760000000000
H 0.97290000000000 0.75000000000000 0.72240000000000
H 0.52710000000000 0.25000000000000 0.22240000000000
C 0.04420000000000 0.25000000000000 0.05990000000000
C 0.45580000000000 0.75000000000000 0.55990000000000
C 0.95580000000000 0.75000000000000 0.94010000000000
C 0.54420000000000 0.25000000000000 0.44010000000000
K_POINTS {automatic}
10 10 10 0 0 0
--
Kemal Ramic
PhD Graduate Student
RPI Nuclear Data Research Group
Department of Mechanical, Aerospace, and Nuclear Engineering
Rensselaer Polytechnic Institute, Troy, NY 12180
(330)689-8613
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