Hi it should be fixed in the develop version and in the new release
which should eventually be ready.
in the meantime you can try to download the current release candidate
from this link.
https://gitlab.com/QEF/q-e/-/archive/qe-6.6rc/q-e-qe-6.6rc.tar.gz
Pietro
On 04/08/20 07:12, Zeeshan Ahmad wrote:
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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
