[Pw_forum] 6 symmetry operators not found in MgCl2
david Foster
davidfoster751 at yahoo.com
Sun Dec 22 06:10:30 CET 2013
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
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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
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=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Regards
David Foster
Ph.D. Student of Chemistry
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