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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