[Pw_forum] How to prepare the pwscf input file when ibrav=-12?
yin li
liyincumt at gmail.com
Wed May 6 11:43:56 CEST 2015
Dear arjang shahvar,
Thanks very much for your help!
Attached please find the output file of ph.x. I copied the head of this
file into text. As you can see, now " bravais-lattice index
= 0". Did the symmetry of my lattice lose when ph.x
automatically converted ibrav=-12 into ibrav=0?
Thanks!
Yin
Program PHONON v.5.1.1 starts on 29Apr2015 at 13:37:20
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
Parallel version (MPI), running on 7 processors
R & G space division: proc/nbgrp/npool/nimage = 7
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 169 169 46 7195 7195 1021
Max 170 170 47 7201 7201 1025
Sum 1185 1185 325 50377 50377 7161
negative rho (up, down): 1.898E-03 0.000E+00
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 0
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 2984.9623 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 25.0000 Ry
charge density cut-off = 100.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 10.00000 celldm(2)= 1.50000 celldm(3)= 2.00000
celldm(4)= 0.00000 celldm(5)= 0.10000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.5000 0.0000 )
a(3) = ( 0.2000 0.0000 1.9900 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 -0.1005 )
b(2) = ( 0.0000 0.6667 0.0000 )
b(3) = ( 0.0000 0.0000 0.5025 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 H 1.0008 tau( 1) = ( 0.00000 0.00000
-0.06614 )
2 H 1.0008 tau( 2) = ( 0.00000 0.00000
0.06614 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
5 Sym.Ops. (with q -> -q+G )
G cutoff = 253.3030 ( 7201 G-vectors) FFT grid: ( 32, 48, 64)
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.1666667 0.1005038), wk = 1.0000000
k( 2) = ( 0.2500000 0.1666667 -0.1507557), wk = 1.0000000
PseudoPot. # 1 for H read from file:
/home/calc/espresso-5.1.1/pseudo/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
Mode symmetry, C_2h (2/m) point group:
Electric field:
Dielectric constant
Born effective charges as d Force / d E
--
------------------------------
> Yin Li , Ph. D.
> Department of the General and Physical Chemistry
> Tel: +36-72-503600-24802
> University of Pecs, Ifjusag 6. H-7624 Pecs, Hungary
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