scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/tests/lattice-ibrav5-kauto.ref

210 lines
7.9 KiB
Plaintext
Raw Blame History

Program PWSCF v.4.99 starts on 6Jan2012 at 10:22:22
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
Serial version
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 /home/giannozz/trunk/espresso/tests/lattice-ibrav5-kauto.in
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 685 685 199 11935 11935 1837
bravais-lattice index = 5
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 707.1068 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 1
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.288675 0.816497 )
a(2) = ( 0.000000 0.577350 0.816497 )
a(3) = ( -0.500000 -0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 0.408248 )
b(2) = ( 0.000000 1.154701 0.408248 )
b(3) = ( -1.000000 -0.577350 0.408248 )
PseudoPot. # 1 for H read from file:
/home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
H 1.00 1.00080 H ( 1.00)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.3061862), wk = 0.5000000
k( 2) = ( 0.5000000 0.2886751 0.1020621), wk = 1.5000000
Dense grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 1491, 1)
NL pseudopotentials 0.00 Mb ( 1491, 0)
Each V/rho on FFT grid 0.50 Mb ( 32768)
Each G-vector array 0.09 Mb ( 11935)
G-vector shells 0.00 Mb ( 170)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 1491, 4)
Each subspace H/S matrix 0.00 Mb ( 4, 4)
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
Arrays for rho mixing 4.00 Mb ( 32768, 8)
Initial potential from superposition of free atoms
starting charge 1.99995, renormalised to 2.00000
negative rho (up, down): 0.556E-05 0.000E+00
Starting wfc are 2 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.137E-05 0.000E+00
total cpu time spent up to now is 0.1 secs
total energy = -2.22012080 Ry
Harris-Foulkes estimate = -2.29008077 Ry
estimated scf accuracy < 0.13302889 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.65E-03, avg # of iterations = 1.0
negative rho (up, down): 0.400E-07 0.000E+00
total cpu time spent up to now is 0.1 secs
total energy = -2.23111893 Ry
Harris-Foulkes estimate = -2.23156082 Ry
estimated scf accuracy < 0.00100938 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.05E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -2.23142741 Ry
Harris-Foulkes estimate = -2.23142768 Ry
estimated scf accuracy < 0.00001272 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.36E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.3062 ( 1477 PWs) bands (ev):
-10.0497
k = 0.5000 0.2887 0.1021 ( 1491 PWs) bands (ev):
-10.0294
! total energy = -2.23142674 Ry
Harris-Foulkes estimate = -2.23142878 Ry
estimated scf accuracy < 0.00000050 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.52741149 Ry
hartree contribution = 1.38469394 Ry
xc contribution = -1.31426474 Ry
ewald contribution = 0.22555555 Ry
convergence has been achieved in 4 iterations
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.06s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
cegterg : 0.02s CPU 0.02s WALL ( 8 calls)
Called by *egterg:
h_psi : 0.02s CPU 0.02s WALL ( 24 calls)
g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 22 calls)
Called by h_psi:
General routines
fft : 0.01s CPU 0.01s WALL ( 19 calls)
fftw : 0.01s CPU 0.02s WALL ( 60 calls)
davcio : 0.00s CPU 0.00s WALL ( 26 calls)
PWSCF : 0.12s CPU 0.14s WALL
This run was terminated on: 10:22:22 6Jan2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink