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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:56: 5
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
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 2692 894 218 148229 28525 3560
Max 2693 895 219 148230 28526 3563
Sum 5385 1789 437 296459 57051 7123
bravais-lattice index = 1
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 3375.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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 1.000000 )
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 1.000000 )
PseudoPot. # 1 for H read from file:
/home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF
MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF
MD5 check sum: 414e6e825ae75add557e798061b49a04
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00794 H( 1.00)
C 4.00 12.01070 C( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 )
2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 )
3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 )
4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 )
5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 88.58MB
Estimated total allocated dynamical RAM > 177.17MB
Initial potential from superposition of free atoms
starting charge 7.99992, renormalised to 8.00000
negative rho (up, down): 4.417E-05 0.000E+00
Starting wfc are 20 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 81.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 2.615E-06 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -22.27324768 Ry
Harris-Foulkes estimate = -22.67821405 Ry
estimated scf accuracy < 0.68528983 Ry
iteration # 2 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.57E-03, avg # of iterations = 2.0
negative rho (up, down): 4.267E-05 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -22.41157585 Ry
Harris-Foulkes estimate = -22.43141617 Ry
estimated scf accuracy < 0.04751612 Ry
iteration # 3 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.94E-04, avg # of iterations = 2.0
negative rho (up, down): 1.907E-03 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -22.41104284 Ry
Harris-Foulkes estimate = -22.41710672 Ry
estimated scf accuracy < 0.01275955 Ry
iteration # 4 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.59E-04, avg # of iterations = 2.0
negative rho (up, down): 3.885E-04 0.000E+00
total cpu time spent up to now is 3.2 secs
total energy = -22.41205001 Ry
Harris-Foulkes estimate = -22.41430697 Ry
estimated scf accuracy < 0.00503128 Ry
iteration # 5 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.29E-05, avg # of iterations = 1.0
negative rho (up, down): 2.113E-04 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -22.41226381 Ry
Harris-Foulkes estimate = -22.41238111 Ry
estimated scf accuracy < 0.00048230 Ry
iteration # 6 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.03E-06, avg # of iterations = 2.0
negative rho (up, down): 9.838E-05 0.000E+00
total cpu time spent up to now is 4.1 secs
total energy = -22.41231790 Ry
Harris-Foulkes estimate = -22.41234704 Ry
estimated scf accuracy < 0.00008078 Ry
iteration # 7 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.01E-06, avg # of iterations = 2.0
negative rho (up, down): 5.187E-05 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -22.41233292 Ry
Harris-Foulkes estimate = -22.41233392 Ry
estimated scf accuracy < 0.00000843 Ry
iteration # 8 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
negative rho (up, down): 3.748E-05 0.000E+00
total cpu time spent up to now is 5.1 secs
total energy = -22.41233146 Ry
Harris-Foulkes estimate = -22.41233324 Ry
estimated scf accuracy < 0.00000548 Ry
iteration # 9 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.85E-08, avg # of iterations = 1.0
negative rho (up, down): 3.545E-05 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -22.41233095 Ry
Harris-Foulkes estimate = -22.41233177 Ry
estimated scf accuracy < 0.00000512 Ry
iteration # 10 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.40E-08, avg # of iterations = 1.0
negative rho (up, down): 3.505E-05 0.000E+00
total cpu time spent up to now is 6.0 secs
total energy = -22.41232970 Ry
Harris-Foulkes estimate = -22.41233102 Ry
estimated scf accuracy < 0.00000391 Ry
iteration # 11 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.88E-08, avg # of iterations = 1.0
negative rho (up, down): 3.511E-05 0.000E+00
total cpu time spent up to now is 6.4 secs
total energy = -22.41233087 Ry
Harris-Foulkes estimate = -22.41232996 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 12 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 2.0
negative rho (up, down): 3.513E-05 0.000E+00
total cpu time spent up to now is 6.9 secs
total energy = -22.41233097 Ry
Harris-Foulkes estimate = -22.41233102 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 13 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.54E-09, avg # of iterations = 2.0
negative rho (up, down): 3.526E-05 0.000E+00
total cpu time spent up to now is 7.4 secs
total energy = -22.41233101 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.49E-10, avg # of iterations = 3.0
negative rho (up, down): 3.524E-05 0.000E+00
total cpu time spent up to now is 7.8 secs
total energy = -22.41233103 Ry
Harris-Foulkes estimate = -22.41233107 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 15 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.49E-10, avg # of iterations = 1.0
negative rho (up, down): 3.553E-05 0.000E+00
total cpu time spent up to now is 8.3 secs
total energy = -22.41233001 Ry
Harris-Foulkes estimate = -22.41233103 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 16 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.49E-10, avg # of iterations = 4.0
negative rho (up, down): 3.525E-05 0.000E+00
total cpu time spent up to now is 8.8 secs
total energy = -22.41233061 Ry
Harris-Foulkes estimate = -22.41233064 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 17 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.49E-10, avg # of iterations = 4.0
negative rho (up, down): 3.525E-05 0.000E+00
total cpu time spent up to now is 9.3 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 2.9E-09 Ry
iteration # 18 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.68E-11, avg # of iterations = 2.0
negative rho (up, down): 3.525E-05 0.000E+00
total cpu time spent up to now is 9.8 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 4.0E-10 Ry
iteration # 19 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.04E-12, avg # of iterations = 1.0
negative rho (up, down): 3.526E-05 0.000E+00
total cpu time spent up to now is 10.3 secs
total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 1.8E-10 Ry
iteration # 20 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.28E-12, avg # of iterations = 1.0
negative rho (up, down): 3.527E-05 0.000E+00
total cpu time spent up to now is 10.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev):
-16.5442 -9.0385 -9.0385 -9.0385
highest occupied level (ev): -9.0385
! total energy = -22.41233099 Ry
Harris-Foulkes estimate = -22.41233099 Ry
estimated scf accuracy < 1.1E-11 Ry
total all-electron energy = -80.191829 Ry
The total energy is the sum of the following terms:
one-electron contribution = -34.74293308 Ry
hartree contribution = 18.30927754 Ry
xc contribution = -6.77521905 Ry
ewald contribution = 6.82606319 Ry
one-center paw contrib. = -6.02951959 Ry
convergence has been achieved in 20 iterations
negative rho (up, down): 3.527E-05 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00003900 0.00003900 0.00003900
atom 2 type 1 force = -0.00003900 -0.00003900 0.00003900
atom 3 type 1 force = 0.00003900 -0.00003900 -0.00003900
atom 4 type 1 force = -0.00003900 0.00003900 -0.00003900
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000135 Total SCF correction = 0.000002
Writing output data file ch4.save
init_run : 1.10s CPU 1.13s WALL ( 1 calls)
electrons : 8.92s CPU 9.40s WALL ( 1 calls)
forces : 0.48s CPU 0.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.19s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 0.53s CPU 0.52s WALL ( 20 calls)
sum_band : 4.03s CPU 4.24s WALL ( 20 calls)
v_of_rho : 1.03s CPU 1.04s WALL ( 21 calls)
newd : 2.28s CPU 2.57s WALL ( 21 calls)
PAW_pot : 0.18s CPU 0.18s WALL ( 21 calls)
mix_rho : 0.64s CPU 0.65s WALL ( 20 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 41 calls)
cegterg : 0.49s CPU 0.49s WALL ( 20 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
addusdens : 2.90s CPU 3.09s WALL ( 20 calls)
Called by *egterg:
h_psi : 0.46s CPU 0.45s WALL ( 58 calls)
s_psi : 0.02s CPU 0.02s WALL ( 58 calls)
g_psi : 0.00s CPU 0.00s WALL ( 37 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 57 calls)
Called by h_psi:
h_psi:pot : 0.46s CPU 0.45s WALL ( 58 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 58 calls)
vloc_psi : 0.40s CPU 0.40s WALL ( 58 calls)
add_vuspsi : 0.03s CPU 0.02s WALL ( 58 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 82 calls)
fft : 2.18s CPU 2.20s WALL ( 189 calls)
ffts : 0.04s CPU 0.04s WALL ( 41 calls)
fftw : 0.28s CPU 0.32s WALL ( 562 calls)
interpolate : 0.61s CPU 0.60s WALL ( 41 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.87s CPU 0.86s WALL ( 792 calls)
PWSCF : 10.71s CPU 11.25s WALL
This run was terminated on: 14:56:16 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
