Hi,
I ran a ph.x and pw.x calculation on a ibrav=-13 system. When I run the q2r.x
in the directory, I got the following error:
Error in routine latgen (13):
wrong celldm(3)
After a little printing stuff inside the file Modules/latgen.f90, I found that
the control is going to ibrav=13 (with celldm(3)<0.d0) and not ibrav=-13 as I
specified in the scf.in file. I wonder if this has to do with the recent change
of lattice vectors for ibrav=-13 in the 6.5 version since the pw.x and ph.x do
not give any error.
Here are the input scf, ph and q2r input files for reproducing.
scf.in
&CONTROL
title = 'Li2CO3'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './scf1'
pseudo_dir = '/home/azeeshan/pseudopot/all_pbe_UPF_v1.5'
prefix = 'Li2CO3'
disk_io = 'low'
verbosity = 'default'
etot_conv_thr = 0.00001
forc_conv_thr = 0.0001
nstep = 400
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = -13
celldm(1) = 15.795917182
celldm(2) = 0.595028736
celldm(3) = 0.7409843951
celldm(5) = 0.4192777936
nat = 12
ntyp = 3
ecutwfc = 60
ecutrho = 600
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-11
diago_thr_init = 1e-4
startingpot = 'atomic'
startingwfc = 'atomic'
mixing_mode = 'plain'
mixing_beta = 0.5
mixing_ndim = 8
diagonalization = 'david'
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Li 7.016003437 li_pbe_v1.4.uspp.F.UPF
C 12.0107000000 c_pbe_v1.2.uspp.F.UPF
O 15.9994000000 o_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal
Li 0.75080411 0.35557873 0.16417001
Li 0.64442127 0.24919589 0.66417001
Li 0.35557873 0.75080411 0.33582999
Li 0.24919589 0.64442127 0.83582999
C 0.93252757 0.93252757 0.75
C 0.06747243 0.06747243 0.25
O 0.67497784 0.67497784 0.75
O 0.32502216 0.32502216 0.25
O 0.21140108 0.91630278 0.687171
O 0.08369722 0.78859892 0.187171
O 0.91630278 0.21140108 0.812829
O 0.78859892 0.08369722 0.312829
K_POINTS automatic
8 8 6 0 0 0
——————————————————————————————————
ph.in
Li2CO3 phonon dispersion
&INPUTPH
prefix = 'Li2CO3'
tr2_ph = 1.0d-14
ldisp = .true.
nq1 = 2
nq2 = 2
nq3 = 2
outdir = './scf1'
fildyn = 'Li2CO31.dyn'
amass(1) = 7.016003437
amass(2) = 12.0107000000
amass(3) = 15.9994000000
! recover = .true.
/
——————————————————————————————————
q2r.in
&input
fildyn = 'Li2CO31.dyn'
zasr = 'crystal'
flfrc = 'Li2CO31.fc'
/
——————————————————————————————————
Thanks,
-Zeeshan
--
Zeeshan Ahmad
PhD candidate, Mechanical Engineering
Carnegie Mellon University
https://www.andrew.cmu.edu/~azeeshan/ <http://www.andrew.cmu.edu/user/azeeshan/>
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