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Program PWSCF v.6.3 starts on 6Sep2018 at 11:35:55
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 396 396 98 16878 16878 2106
Max 400 400 100 16882 16882 2112
Sum 3181 3181 793 135043 135043 16879
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 20
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)= 20.000000 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) = ( 0.0607371 0.0607371 0.0607371 )
3 H tau( 3) = ( -0.0607371 -0.0607371 0.0607371 )
4 H tau( 4) = ( 0.0607371 -0.0607371 -0.0607371 )
5 H tau( 5) = ( -0.0607371 0.0607371 -0.0607371 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 9.13 MB
Estimated total dynamical RAM > 73.01 MB
Initial potential from superposition of free atoms
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 1.835E-02 0.000E+00
Starting wfcs are 8 randomized atomic wfcs + 12 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 5.297E-03 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -15.61276926 Ry
Harris-Foulkes estimate = -15.99353625 Ry
estimated scf accuracy < 0.55965805 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.00E-03, avg # of iterations = 2.0
negative rho (up, down): 2.712E-03 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -15.73561989 Ry
Harris-Foulkes estimate = -15.84270587 Ry
estimated scf accuracy < 0.19843724 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): 6.683E-05 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -15.77678627 Ry
Harris-Foulkes estimate = -15.77874366 Ry
estimated scf accuracy < 0.00384080 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.80E-05, avg # of iterations = 6.0
negative rho (up, down): 7.003E-05 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.77759737 Ry
Harris-Foulkes estimate = -15.77763930 Ry
estimated scf accuracy < 0.00010565 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-06, avg # of iterations = 3.0
negative rho (up, down): 2.161E-08 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.77760648 Ry
Harris-Foulkes estimate = -15.77761058 Ry
estimated scf accuracy < 0.00001023 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -15.77760734 Ry
Harris-Foulkes estimate = -15.77760746 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.77760736 Ry
Harris-Foulkes estimate = -15.77760737 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.47E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.77760736 Ry
Harris-Foulkes estimate = -15.77760736 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.14E-11, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -15.77760736 Ry
Harris-Foulkes estimate = -15.77760736 Ry
estimated scf accuracy < 3.5E-10 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.44E-12, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
-16.8089 -9.2089 -9.2088 -9.2088 -0.5149 0.7761 0.9720 0.9720
0.9720 1.1233 1.1233 1.8487 1.8487 1.8487 2.2640 2.2640
2.2640 2.3822 2.4372 2.5383
highest occupied, lowest unoccupied level (ev): -9.2088 -0.5149
! total energy = -15.77760736 Ry
Harris-Foulkes estimate = -15.77760736 Ry
estimated scf accuracy < 2.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -40.20937828 Ry
hartree contribution = 20.80037639 Ry
xc contribution = -6.06438232 Ry
ewald contribution = 9.69577685 Ry
convergence has been achieved in 10 iterations
Writing output data file CH4.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 0.37s CPU 0.39s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.26s CPU 0.27s WALL ( 10 calls)
sum_band : 0.05s CPU 0.05s WALL ( 10 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 21 calls)
regterg : 0.26s CPU 0.27s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.21s CPU 0.21s WALL ( 41 calls)
g_psi : 0.00s CPU 0.00s WALL ( 30 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 40 calls)
Called by h_psi:
h_psi:pot : 0.20s CPU 0.21s WALL ( 41 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 41 calls)
vloc_psi : 0.20s CPU 0.21s WALL ( 41 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 41 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 41 calls)
fft : 0.02s CPU 0.03s WALL ( 32 calls)
ffts : 0.01s CPU 0.01s WALL ( 10 calls)
fftw : 0.21s CPU 0.21s WALL ( 670 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.05s WALL ( 712 calls)
fft_scatt_yz : 0.08s CPU 0.07s WALL ( 712 calls)
PWSCF : 0.48s CPU 0.50s WALL
This run was terminated on: 11:35:56 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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