Hello,
I would like to simulate the phonon DOS of MgO without symmetry searching. The
scf and ph.x calculations appear to execute without error. However, from q2r.x,
I get the following output and error message:
reading grid info from file MgO.dyn0
reading force constants from file MgO.dyn1
macroscopic fields = T
3.22976 0.09223 0.09223
0.09223 3.22976 -0.09223
0.09223 -0.09223 3.22976
na= 1
1.98485 -0.00386 -0.00386
-0.00386 1.98485 0.00386
-0.00386 0.00386 1.98485
na= 2
-1.98782 -0.04904 -0.04904
-0.04904 -1.98782 0.04904
-0.04904 0.04904 -1.98782
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file MgO.dyn2
nqs= 2
q= -0.25000000 0.25000000 -0.25000000
q= 0.25000000 -0.25000000 0.25000000
reading force constants from file MgO.dyn3
nqs= 1
q= 0.50000000 -0.50000000 0.50000000
reading force constants from file MgO.dyn4
nqs= 2
q= 0.25000000 -0.25000000 0.25000000
1 1 4
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine init (1):
nc already filled: wrong q grid or wrong nr
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I'm guessing this happens because the q-point (1/4, -1/4, 1/4) is detected
twice. Could someone suggest a workaround to this error? I'm attaching my input
files below. Without nosym and noinv enabled, the calculation executes without
error. I am running version 7.0 of Quantum ESPRESSO.
Thank you for your help,
Connor Wilson
Brock University
St. Catharines, ON, CAN
Condensed Matter and Materials Science
%%%%%%%%%%% pw.x %%%%%%%%%%%%%%
&CONTROL
calculation='scf',
restart_mode='from_scratch',
prefix = 'MgO',
pseudo_dir = '.......',
outdir = '........',
/
&SYSTEM
ibrav = 2,
nosym = .true.,
noinv = .true.,
celldm(1) = 7.950711772832028,
nat = 2,
ntyp = 2,
ecutwfc = 75.0,
ecutrho = 750.0,
occupations = 'fixed',
/
&ELECTRONS
conv_thr = 1.0d-10,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbesol-spnl-kjpaw_psl.1.0.0.UPF
O 15.999 O.pbesol-n-kjpaw_psl.1.0.0.UPF
K_POINTS {automatic}
4 4 4 1 1 1
ATOMIC_POSITIONS (crystal)
Mg 0.000000000 0.000000000 0.000000000
O 0.500000000 0.500000000 0.500000000
%%%%%%%%%%% ph.x %%%%%%%%%%%%%%
&INPUTPH
tr2_ph = 1.0d-19,
prefix = 'MgO',
amass(1) = 24.305,
amass(2) = 15.999,
outdir = '..............',
fildyn = 'MgO.dyn',
ldisp = .true.,
nq1 = 4,
nq2 = 4,
nq3 = 4,
/
%%%%%%%%%%% q2r.x %%%%%%%%%%%%%%
&INPUT
fildyn = 'MgO.dyn',
zasr = 'simple',
flfrc = 'MgO.fc'
/
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