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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 = 12
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 20
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) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.2000000 )
3 H tau( 3) = ( 0.0000000 0.0000000 0.4000000 )
4 H tau( 4) = ( 0.0000000 0.0000000 0.6000000 )
5 H tau( 5) = ( 0.0000000 0.0000000 0.8000000 )
6 H tau( 6) = ( 0.0000000 0.0000000 1.0000000 )
7 H tau( 7) = ( 0.0000000 0.0000000 1.2000000 )
8 H tau( 8) = ( 0.0000000 0.0000000 1.4000000 )
9 H tau( 9) = ( 0.0000000 0.0000000 1.6000000 )
10 H tau( 10) = ( 0.0000000 0.0000000 1.8000000 )
11 H tau( 11) = ( 0.3500000 0.3500000 0.8900000 )
12 H tau( 12) = ( 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 > 4.56MB
Estimated total allocated dynamical RAM > 9.11MB
Initial potential from superposition of free atoms
starting charge 11.99989, renormalised to 12.00000
Starting wfc are 12 randomized atomic wfcs + 8 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 1.109E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -12.99472039 Ry
Harris-Foulkes estimate = -13.38022909 Ry
estimated scf accuracy < 0.77782810 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.48E-03, avg # of iterations = 1.5
negative rho (up, down): 5.799E-04 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -13.03353463 Ry
Harris-Foulkes estimate = -13.04201887 Ry
estimated scf accuracy < 0.01567711 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 4.8
negative rho (up, down): 4.543E-04 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -13.03556787 Ry
Harris-Foulkes estimate = -13.03583588 Ry
estimated scf accuracy < 0.00048510 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.04E-06, avg # of iterations = 3.0
negative rho (up, down): 4.086E-04 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -13.03567989 Ry
Harris-Foulkes estimate = -13.03568801 Ry
estimated scf accuracy < 0.00003342 Ry
iteration # 5 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.78E-07, avg # of iterations = 1.8
negative rho (up, down): 4.189E-04 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -13.03568507 Ry
Harris-Foulkes estimate = -13.03568648 Ry
estimated scf accuracy < 0.00000254 Ry
iteration # 6 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-08, avg # of iterations = 2.0
negative rho (up, down): 4.072E-04 0.000E+00
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0312 ( 992 PWs) bands (ev):
-15.1943 -12.8508 -12.1686 -7.2633 -4.8728 -3.5369 2.3015 2.8210
5.1364 6.0037 7.1421 7.7923 7.9918 8.4950 8.5145 9.1384
9.7517 10.4370 10.6357 10.8908
k = 0.0000 0.0000 0.0938 ( 1004 PWs) bands (ev):
-15.1106 -13.4331 -11.4217 -7.3596 -6.0287 -2.1086 2.0476 3.2040
5.1630 6.0867 6.3675 6.8335 7.7514 8.2180 8.4690 8.8390
9.8791 10.1349 11.6622 12.1492
k = 0.0000 0.0000 0.1562 ( 1008 PWs) bands (ev):
-14.9457 -13.9357 -10.5899 -7.8107 -6.7465 -0.5863 1.8528 3.6234
4.4961 5.2801 6.2503 6.4798 7.2932 7.8482 8.2903 9.3816
9.6763 10.7476 12.0414 12.6903
k = 0.0000 0.0000 0.2188 ( 1008 PWs) bands (ev):
-14.6976 -14.3516 -9.6902 -8.7035 -6.9227 1.0049 1.7625 2.7694
3.9425 5.1343 6.4755 6.6286 6.9065 7.1337 8.3940 9.4030
10.2293 11.2236 11.6799 12.6990
the Fermi energy is 1.1303 ev
! total energy = -13.03568553 Ry
Harris-Foulkes estimate = -13.03568600 Ry
estimated scf accuracy < 0.00000072 Ry
The total energy is the sum of the following terms:
one-electron contribution = -14.15363172 Ry
hartree contribution = 8.96498480 Ry
xc contribution = -9.17963693 Ry
ewald contribution = 1.33219057 Ry
smearing contrib. (-TS) = 0.00040775 Ry
convergence has been achieved in 6 iterations
Writing output data file chainH2.save
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.46s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.39s CPU 0.41s WALL ( 6 calls)
sum_band : 0.04s CPU 0.03s WALL ( 6 calls)
v_of_rho : 0.04s CPU 0.03s WALL ( 7 calls)
newd : 0.00s CPU 0.00s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls)
cegterg : 0.39s CPU 0.40s WALL ( 24 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls)
addusdens : 0.00s CPU 0.00s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.18s CPU 0.16s WALL ( 108 calls)
s_psi : 0.00s CPU 0.01s WALL ( 108 calls)
g_psi : 0.00s CPU 0.00s WALL ( 80 calls)
cdiaghg : 0.07s CPU 0.09s WALL ( 104 calls)
Called by h_psi:
h_psi:pot : 0.18s CPU 0.15s WALL ( 108 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 108 calls)
vloc_psi : 0.15s CPU 0.13s WALL ( 108 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 108 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 132 calls)
fft : 0.01s CPU 0.01s WALL ( 89 calls)
fftw : 0.13s CPU 0.12s WALL ( 3186 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.04s WALL ( 3275 calls)
PWSCF : 0.55s CPU 0.57s WALL
This run was terminated on: 10:10:26 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
