[Pw_forum] 6 symmetry operators not found in MgCl2
Reza Behjatmanesh-Ardakani
reza_b_m_a at yahoo.com
Mon Dec 23 07:42:13 CET 2013
Dear David
I ran your input. Your input is not complete. May be due to the graphical program you used for
generating initial configuration. The MgCl2 has 2 Cl in primitive cell, but you used only one. I
recalculated your corrected input with QE 5.0.2 and the program found 12 symmetry operations,
correctly. The QE needs all atoms introduced in unit cell, and contrary to other codes
(such as wien2k or castep in MS) don't generate mirror images of particles.
I had similar problem some times ago. Be Ware that your energy is half of the mine.
With the Best Regards
Reza Behjatmanesh-Ardakani
Associate Professor of Physical Chemistry
Address:
Department of Chemistry,
School of Science,
Payame Noor University (PNU),
Ardakan,
Yazd,
Iran.
E-mails:
1- reza_b_m_a at yahoo.com (preferred),
2- behjatmanesh at pnu.ac.ir,
3- reza.b.m.a at gmail.com.
--------------------------------------------
On Sun, 12/22/13, david Foster <davidfoster751 at yahoo.com> wrote:
Subject: [Pw_forum] 6 symmetry operators not found in MgCl2
To: pw_forum at pwscf.org
Date: Sunday, December 22, 2013, 8:40 AM
Hi Everydody,
I am working on MgCl2-beta catalyst. I prepared input file
for QE. I used 5.0.2 version. All things are
OK except that of symmetry operators. The structure has 12
symmetry operators. I checked it with
usual graphical-based program (to do this, I used standard
cif of the compound in the literature).
However, QE only shows 6 symmetry operators. Anybody can
help?
Input:
=======================================
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '/root/espresso/' ,
wfcdir = '/root/espresso/tmp/' ,
pseudo_dir = '/root/espresso/pseudo/' ,
prefix = 'fe3_relax' ,
lkpoint_dir = .false. ,
disk_io = 'low' ,
verbosity = 'default' ,
etot_conv_thr = 0.000001 ,
forc_conv_thr = 0.0001 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 4,
A=3.641001,
B=3.641001,
C=5.927,
cosAB=-0.5,
cosAC=0.0,
cosBC=0.0,
nat = 2,
ntyp = 2,
ecutwfc = 70 ,
ecutrho = 700 ,
nbnd = 20,
tot_charge = 0.000000,
occupations = 'smearing' ,
one_atom_occupations = .false.
,
starting_spin_angle =
.false. ,
degauss = 0.01 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(1) = 0.6,
exxdiv_treatment =
'gygi-baldereschi' ,
/
&ELECTRONS
electron_maxstep =
100,
conv_thr = 1.0D-6 ,
startingpot = 'atomic' ,
startingwfc = 'atomic+random' ,
mixing_mode = 'plain' ,
mixing_beta = 0.7D0 ,
mixing_ndim = 8,
diagonalization = 'david' ,
diago_thr_init = 1.0D-2 ,
diago_full_acc = .false. ,
diago_david_ndim =
8,
/
&IONS
/
ATOMIC_SPECIES
Mg 24.305
Mg.blyp-hgh.UPF
Cl 35.453
Cl.blyp-hgh.UPF
ATOMIC_POSITIONS angstrom
Mg 0.000000 0.000000 0.000000
Cl 0.000000 2.102133 1.363210
K_POINTS automatic
1 1 1 0 0 0
=======================================
output:
=================
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 21Dec2013 at
11:26:26
This program is part of the
open-source Quantum ESPRESSO suite
for quantum simulation of
materials; please cite
"P. Giannozzi et al.,
J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations
arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running
on 4 processors
R & G space division:
proc/nbgrp/npool/nimage = 4
Current dimensions of program PWSCF
are:
Max number of different atomic
species (ntypx) = 10
Max number of k-points (npk)
= 40000
Max angular momentum in
pseudopotentials (lmaxx) = 3
Reading input from
/root/espresso/PW/mgcl2.in
Subspace diagonalization in
iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
no reason to have
ecutrho>4*ecutwfc
Parallelization info
--------------------
sticks: dense
smooth PW
G-vecs:
dense smooth PW
Min
568 228
55
35864
9090 1137
Max
569 229
56
35867
9099 1142
Sum
2275 913 223
143465 36371
4559
bravais-lattice index
=
4
lattice parameter (alat)
= 6.8805 a.u.
unit-cell volume
= 459.2020
(a.u.)^3
number of atoms/cell
= 2
number of atomic types
= 2
number of electrons
=
9.00
number of Kohn-Sham states=
20
kinetic-energy cutoff
= 70.0000 Ry
charge density cutoff
= 700.0000
Ry
convergence threshold
= 1.0E-06
mixing beta
=
0.7000
number of iterations used =
8 plain
mixing
Exchange-correlation
= BLYP ( 1 3 1 3 0)
EXX-fraction
=
0.00
nstep
=
50
celldm(1)= 6.880495
celldm(2)= 1.000000
celldm(3)= 1.627849
celldm(4)= -0.500000
celldm(5)= 0.000000
celldm(6)= 0.000000
crystal axes: (cart. coord. in
units of alat)
a(1) =
( 1.000000 0.000000 0.000000
)
a(2) = (
-0.500000 0.866025 0.000000
)
a(3) =
( 0.000000 0.000000 1.627849
)
reciprocal axes: (cart. coord. in
units 2 pi/alat)
b(1) = ( 1.000000
0.577350 0.000000 )
b(2) = ( 0.000000
1.154701 0.000000 )
b(3) = ( 0.000000
0.000000 0.614308 )
PseudoPot. # 1 for Mg read from
file:
/root/espresso/pseudo/Mg.blyp-hgh.UPF
MD5 check sum:
f9b0d2a2ce0df356dee042fe705dc47a
Pseudo is Norm-conserving, Zval
= 2.0
Generated in analytical, separable
form
Using radial grid of 1129
points, 3 beta functions with:
l(1)
= 0
l(2)
= 0
l(3)
= 1
PseudoPot. # 2 for Cl read from
file:
/root/espresso/pseudo/Cl.blyp-hgh.UPF
MD5 check sum:
fc684ed45ae2e85c043e5dae3a331798
Pseudo is Norm-conserving, Zval
= 7.0
Generated in analytical, separable
form
Using radial grid of 1157
points, 3 beta functions with:
l(1)
= 0
l(2)
= 0
l(3)
= 1
atomic
species valence mass
pseudopotential
Mg
2.00 24.30500
Mg( 1.00)
Cl
7.00 35.45300
Cl( 1.00)
Starting magnetic structure
atomic
species magnetization
Mg
0.600
Cl
0.000
6 Sym. Ops. (no inversion) found
Cartesian axes
site n.
atom
positions (alat units)
1
Mg tau( 1) =
( 0.0000000 0.0000000 0.0000000
)
2
Cl tau( 2) =
( 0.0000000 0.5773503 0.3744053
)
number of k points=
2 gaussian smearing, width
(Ry)= 0.0100
cart. coord. in units
2pi/alat
k( 1) =
( 0.0000000 0.0000000 0.0000000),
wk = 1.0000000
k( 2) =
( 0.0000000 0.0000000 0.0000000),
wk = 1.0000000
Dense
grid: 143465 G-vectors
FFT dimensions: ( 60,
60, 96)
Smooth grid: 36371
G-vectors FFT dimensions: (
40, 40, 60)
Largest allocated arrays
est. size (Mb)
dimensions
Kohn-Sham Wavefunctions
0.35 Mb
( 1140, 20)
NL pseudopotentials
0.17 Mb
( 1140, 10)
Each V/rho on FFT grid
2.64 Mb
( 86400, 2)
Each G-vector array
0.27 Mb
( 35864)
G-vector shells
0.04
Mb ( 5772)
Largest temporary arrays
est. size (Mb)
dimensions
Auxiliary wavefunctions
2.78 Mb
( 1140, 160)
Each subspace H/S matrix
0.39 Mb ( 160,
160)
Each <psi_i|beta_j>
matrix 0.00 Mb
(
10, 20)
Arrays for rho mixing
10.55 Mb
( 86400, 8)
writing wfc files to a dedicated
directory
Initial potential from
superposition of free atoms
starting charge
7.99895, renormalised to 9.00000
Starting wfc
are 13 randomized atomic wfcs
total cpu time spent up to now
is 0.9 secs
per-process dynamical memory:
27.8 Mb
Self-consistent Calculation
iteration # 1
ecut= 70.00 Ry
beta=0.70
Davidson diagonalization with
overlap
ethr = 1.00E-02, avg #
of iterations = 6.0
total cpu time spent up to now
is 1.8 secs
total energy
=
-31.57680974 Ry
Harris-Foulkes
estimate =
-31.61072051 Ry
estimated scf accuracy
< 0.09996167 Ry
total magnetization
= 1.00 Bohr
mag/cell
absolute magnetization
= 1.02 Bohr mag/cell
.
.
.
.
.
.
.
.
.
.
.
.
total cpu time spent up to now is
25.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000
( 4559 PWs) bands (ev):
-14.0592 -3.3597 -1.0157
-1.0157
-0.0288 5.8756 7.6987 9.5551
9.5551 11.3779
11.4320 11.4320 13.5253 13.5253
13.8602 15.6371
15.6371 16.2908 16.6038
18.0392
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000
( 4559 PWs) bands (ev):
-13.8573 -3.0325 -0.9321
-0.9321 1.3361 6.1915 8.1366 9.7393
9.7393 11.7506
11.7506 12.2132 14.2509 14.8821
14.8821 16.4864
16.4864 16.6399 18.1808
18.9699
the Fermi energy is
0.6193 ev
! total energy
= -31.60806546
Ry
Harris-Foulkes
estimate =
-31.60806545 Ry
estimated scf accuracy
< 2.6E-09 Ry
The total energy is the sum of the
following terms:
one-electron contribution =
-17.58258178 Ry
hartree contribution
= 11.73884602 Ry
xc contribution
= -6.72020799
Ry
ewald contribution
= -19.04412171 Ry
smearing contrib.
(-TS) = -0.00000000 Ry
total magnetization
= 1.00 Bohr
mag/cell
absolute magnetization
= 1.03 Bohr mag/cell
convergence has been achieved
in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type
1 force =
0.00000000
0.00000000 -0.00001948
atom 2 type
2 force = -0.00000000
0.00000000 0.00001948
Total force =
0.000028 Total SCF
correction = 0.000039
SCF correction compared to forces
is large: reduce conv_thr to get better values
entering subroutine stress ...
total stress (Ry/bohr**3)
(kbar)
P= 59.87
0.00063777 0.00000000 0.00000000
93.82
0.00 0.00
0.00000000 0.00063777
-0.00000000 0.00
93.82 -0.00
0.00000000 -0.00000000
-0.00005455 0.00
-0.00 -8.02
bfgs converged
in 7 scf cycles and 6 bfgs
steps
(criteria: energy < 0.10E-05,
force < 0.10E-03)
End of BFGS Geometry Optimization
Final
energy =
-31.6080654560 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
Mg 0.000000000
-0.000000000 -0.088986292
Cl
0.000000000 2.102133000 1.452196292
End final coordinates
.
.
.
.
.
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Regards
David Foster
Ph.D. Student of Chemistry
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