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Program PWSCF v.6.3 starts on 5Sep2018 at 17:37:34
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
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
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
gamma-point specific algorithms are used
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 894 894 222 56982 56982 7128
Max 895 895 224 56986 56986 7136
Sum 7153 7153 1789 455863 455863 57051
bravais-lattice index = 1
lattice parameter (alat) = 30.0000 a.u.
unit-cell volume = 27000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 30.000000 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:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF
MD5 check sum: 214a6b95916d88b641f101a50f552131
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:
PseudoPot. # 2 for C read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pz-vbc.UPF
MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
H 1.00 1.00800 H ( 1.00)
C 4.00 12.01100 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0404914 0.0404914 0.0404914 )
3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 )
4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 )
5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 227932 G-vectors FFT dimensions: ( 96, 96, 96)
Estimated max dynamical RAM per process > 24.37 MB
Estimated total dynamical RAM > 194.99 MB
Initial potential from superposition of free atoms
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 3.930E-02 0.000E+00
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 1.156E-02 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.61236783 Ry
Harris-Foulkes estimate = -15.99276159 Ry
estimated scf accuracy < 0.55902066 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.99E-03, avg # of iterations = 3.0
negative rho (up, down): 6.152E-03 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -15.73505448 Ry
Harris-Foulkes estimate = -15.84222283 Ry
estimated scf accuracy < 0.19877700 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-03, avg # of iterations = 2.0
negative rho (up, down): 2.164E-04 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -15.77628559 Ry
Harris-Foulkes estimate = -15.77835555 Ry
estimated scf accuracy < 0.00405867 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.07E-05, avg # of iterations = 16.0
negative rho (up, down): 2.926E-04 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -15.77713531 Ry
Harris-Foulkes estimate = -15.77718900 Ry
estimated scf accuracy < 0.00013226 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 8.0
negative rho (up, down): 4.306E-07 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -15.77714475 Ry
Harris-Foulkes estimate = -15.77715729 Ry
estimated scf accuracy < 0.00002705 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.38E-07, avg # of iterations = 1.0
negative rho (up, down): 1.499E-08 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -15.77714683 Ry
Harris-Foulkes estimate = -15.77714689 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714688 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.28E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-11, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev):
-16.9087 -9.3076 -9.3076 -9.3076 -0.4495 0.1304 0.4239 0.4239
highest occupied, lowest unoccupied level (ev): -9.3076 -0.4495
! total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 6.0E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -46.10024436 Ry
hartree contribution = 23.71656230 Ry
xc contribution = -6.06421320 Ry
ewald contribution = 12.67074838 Ry
convergence has been achieved in 9 iterations
Writing output data file CH4.save/
init_run : 0.13s CPU 0.14s WALL ( 1 calls)
electrons : 1.05s CPU 1.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.64s CPU 0.64s WALL ( 9 calls)
sum_band : 0.19s CPU 0.19s WALL ( 9 calls)
v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls)
mix_rho : 0.10s CPU 0.11s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls)
regterg : 0.63s CPU 0.64s WALL ( 9 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.58s CPU 0.59s WALL ( 49 calls)
g_psi : 0.00s CPU 0.00s WALL ( 39 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 48 calls)
Called by h_psi:
h_psi:pot : 0.58s CPU 0.58s WALL ( 49 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 49 calls)
vloc_psi : 0.57s CPU 0.57s WALL ( 49 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 49 calls)
fft : 0.13s CPU 0.13s WALL ( 29 calls)
ffts : 0.04s CPU 0.04s WALL ( 9 calls)
fftw : 0.51s CPU 0.51s WALL ( 302 calls)
Parallel routines
fft_scatt_xy : 0.12s CPU 0.12s WALL ( 340 calls)
fft_scatt_yz : 0.17s CPU 0.17s WALL ( 340 calls)
PWSCF : 1.25s CPU 1.28s WALL
This run was terminated on: 17:37:35 5Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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