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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:26
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
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
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
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 1) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91772 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.5000 |
| new generation scheme: |
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
============================================================
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 152 152 44 4138 4138 602
Max 153 153 45 4141 4141 603
Sum 305 305 89 8279 8279 1205
bravais-lattice index = 6
lattice parameter (alat) = 7.0000 a.u.
unit-cell volume = 686.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 5
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 7.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
celldm(4)= 0.000000 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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 2.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.500000 )
PseudoPot. # 1 for hy read from file:
/home/pietro/espresso-svn/pseudo/H_US.van
MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
Pseudo is Ultrasoft, Zval = 1.0
Generated by Vanderbilt code, v. 7.3.2
Using radial grid of 399 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.500
atomic species valence mass pseudopotential
H 1.00 1.00000 hy( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.3500000 0.3500000 0.8900000 )
2 H tau( 2) = ( 0.3500000 0.3500000 1.1100000 )
number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0312500), wk = 0.5000000
k( 2) = ( 0.0000000 0.0000000 0.0937500), wk = 0.5000000
k( 3) = ( 0.0000000 0.0000000 0.1562500), wk = 0.5000000
k( 4) = ( 0.0000000 0.0000000 0.2187500), wk = 0.5000000
Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40)
Estimated max dynamical RAM per process > 2.75MB
Estimated total allocated dynamical RAM > 5.50MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002413
starting charge 1.99998, renormalised to 2.00000
negative rho (up, down): 2.413E-03 0.000E+00
Starting wfc are 2 randomized atomic wfcs + 3 random wfc
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 5.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
negative rho (up, down): 5.189E-03 0.000E+00
total cpu time spent up to now is 0.1 secs
total energy = -2.33451772 Ry
Harris-Foulkes estimate = -2.36796442 Ry
estimated scf accuracy < 0.07046686 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.52E-03, avg # of iterations = 1.0
negative rho (up, down): 5.628E-03 0.000E+00
total cpu time spent up to now is 0.1 secs
total energy = -2.34083903 Ry
Harris-Foulkes estimate = -2.34087998 Ry
estimated scf accuracy < 0.00046211 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.31E-05, avg # of iterations = 3.2
negative rho (up, down): 5.684E-03 0.000E+00
total cpu time spent up to now is 0.1 secs
total energy = -2.34087720 Ry
Harris-Foulkes estimate = -2.34087148 Ry
estimated scf accuracy < 0.00001714 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.57E-07, avg # of iterations = 1.8
negative rho (up, down): 5.691E-03 0.000E+00
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0312 ( 992 PWs) bands (ev):
-10.1933 -0.8411 -0.4300 2.8094 5.7313
k = 0.0000 0.0000 0.0938 ( 1004 PWs) bands (ev):
-10.1940 -1.1240 -0.0105 2.6899 5.5065
k = 0.0000 0.0000 0.1562 ( 1008 PWs) bands (ev):
-10.1945 -1.3243 0.4300 2.4642 5.2516
k = 0.0000 0.0000 0.2188 ( 1008 PWs) bands (ev):
-10.1942 -1.4264 0.7677 2.2320 5.1035
the Fermi energy is -2.2316 ev
! total energy = -2.34087748 Ry
Harris-Foulkes estimate = -2.34087751 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.75951447 Ry
hartree contribution = 1.45710985 Ry
xc contribution = -1.28749077 Ry
ewald contribution = 0.24901790 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 4 iterations
Writing output data file H2.save
init_run : 0.03s CPU 0.03s 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 : 0.03s CPU 0.04s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
newd : 0.00s CPU 0.00s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 36 calls)
cegterg : 0.03s CPU 0.04s WALL ( 16 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls)
addusdens : 0.00s CPU 0.00s WALL ( 4 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.03s WALL ( 67 calls)
s_psi : 0.00s CPU 0.00s WALL ( 67 calls)
g_psi : 0.00s CPU 0.00s WALL ( 47 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 63 calls)
Called by h_psi:
h_psi:pot : 0.01s CPU 0.02s WALL ( 67 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 67 calls)
vloc_psi : 0.01s CPU 0.02s WALL ( 67 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 67 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 83 calls)
fft : 0.00s CPU 0.01s WALL ( 63 calls)
fftw : 0.02s CPU 0.02s WALL ( 592 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 655 calls)
PWSCF : 0.12s CPU 0.13s WALL
This run was terminated on: 10:10:27 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
