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Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:35:10
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 & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from scf-ppcg-k.in
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
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 214 214 63 4156 4156 641
Max 217 217 64 4157 4157 642
Sum 859 859 253 16625 16625 2565
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/Si.pbe-rrkj.UPF
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 3.05 MB
Estimated total dynamical RAM > 12.18 MB
Initial potential from superposition of free atoms
starting charge 7.99889, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
PPCG style diagonalization
ethr = 8.17E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.1 secs
total energy = -15.72553152 Ry
estimated scf accuracy < 0.06567483 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 8.21E-04, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -15.72843948 Ry
estimated scf accuracy < 0.00256874 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 3.21E-05, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -15.72857175 Ry
estimated scf accuracy < 0.00005103 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.38E-07, avg # of iterations = 4.5
total cpu time spent up to now is 0.2 secs
total energy = -15.72857533 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.09E-09, avg # of iterations = 5.5
total cpu time spent up to now is 0.2 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.87E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 7.7E-11 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 9.60E-13, avg # of iterations = 5.5
total cpu time spent up to now is 0.3 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 7.2E-12 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 2.0E-15 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 2067 PWs) bands (ev):
-4.7655 2.5199 5.6832 5.6832
k = 0.2500 0.2500 0.7500 ( 2081 PWs) bands (ev):
-2.8105 0.0651 2.8688 4.2124
highest occupied level (ev): 5.6832
! total energy = -15.72857544 Ry
estimated scf accuracy < 1.7E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.91392443 Ry
hartree contribution = 1.09855933 Ry
xc contribution = -4.84130063 Ry
ewald contribution = -16.89975857 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file ./pwscf.save/
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.23s CPU 0.24s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s 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 : 0.13s CPU 0.14s WALL ( 10 calls)
sum_band : 0.03s CPU 0.03s WALL ( 10 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls)
ppcg_k : 0.11s CPU 0.11s WALL ( 20 calls)
wfcrot : 0.03s CPU 0.03s WALL ( 18 calls)
Called by ppcg_*:
h_psi : 0.11s CPU 0.12s WALL ( 87 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 87 calls)
vloc_psi : 0.11s CPU 0.11s WALL ( 87 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 87 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 95 calls)
fft : 0.03s CPU 0.03s WALL ( 102 calls)
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
fftw : 0.11s CPU 0.11s WALL ( 784 calls)
Parallel routines
fft_scatt_xy : 0.02s CPU 0.02s WALL ( 896 calls)
fft_scatt_yz : 0.05s CPU 0.05s WALL ( 896 calls)
PWSCF : 0.31s CPU 0.34s WALL
This run was terminated on: 14:35:10 10Dec2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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