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Program PWSCF v.6.5 starts on 19Jun2020 at 19:47:38
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from C.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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 109 52 17 25471 8148 1532
Max 110 54 19 25518 8171 1541
Sum 439 211 73 101987 32639 6147
bravais-lattice index = 4
lattice parameter (alat) = 4.6625 a.u.
unit-cell volume = 1165.9566 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 1
number of electrons = 24.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
celldm(1)= 4.662502 celldm(2)= 0.000000 celldm(3)= 13.282950
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 13.282950 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.075284 )
PseudoPot. # 1 for C read from file:
/home/giannozz/espresso/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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
C 4.00 12.01060 C ( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.7547131 )
2 C tau( 2) = ( 0.0000000 0.0000000 3.7735654 )
3 C tau( 3) = ( 0.0000000 0.0000000 2.2641392 )
4 C tau( 4) = ( -0.0000000 0.5773503 0.7547131 )
5 C tau( 5) = ( -0.0000000 0.5773503 3.7735654 )
6 C tau( 6) = ( 0.5000000 0.2886751 2.2641392 )
number of k points= 3 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 1.3333333
k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.4444444
Dense grid: 101987 G-vectors FFT dimensions: ( 25, 25, 360)
Smooth grid: 32639 G-vectors FFT dimensions: ( 18, 18, 240)
Estimated max dynamical RAM per process > 39.63 MB
Estimated total dynamical RAM > 158.51 MB
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
Initial potential from superposition of free atoms
starting charge 23.99968, renormalised to 24.00000
negative rho (up, down): 1.944E-05 0.000E+00
Starting wfcs are 24 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.7
negative rho (up, down): 1.291E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -68.16475502 Ry
estimated scf accuracy < 0.60805282 Ry
iteration # 2 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 5.7
negative rho (up, down): 5.769E-05 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -68.04467159 Ry
estimated scf accuracy < 0.37105447 Ry
iteration # 3 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 3.7
negative rho (up, down): 4.685E-04 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -67.80842088 Ry
estimated scf accuracy < 5.31694345 Ry
iteration # 4 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 5.0
negative rho (up, down): 3.298E-04 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -68.13947869 Ry
estimated scf accuracy < 3.71809860 Ry
iteration # 5 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 2.3
negative rho (up, down): 1.962E-04 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -68.24575108 Ry
estimated scf accuracy < 0.63979592 Ry
iteration # 6 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 1.0
negative rho (up, down): 1.281E-04 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -68.24525539 Ry
estimated scf accuracy < 0.49666201 Ry
iteration # 7 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 1.0
negative rho (up, down): 1.120E-04 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -68.25289355 Ry
estimated scf accuracy < 0.61971420 Ry
iteration # 8 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 1.0
negative rho (up, down): 6.090E-05 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -68.25451364 Ry
estimated scf accuracy < 0.03622502 Ry
iteration # 9 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-04, avg # of iterations = 2.7
negative rho (up, down): 6.312E-05 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -68.25670632 Ry
estimated scf accuracy < 0.07123130 Ry
iteration # 10 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-04, avg # of iterations = 1.0
negative rho (up, down): 7.667E-05 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -68.25530087 Ry
estimated scf accuracy < 0.05487794 Ry
iteration # 11 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-04, avg # of iterations = 1.0
negative rho (up, down): 3.281E-05 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -68.25616997 Ry
estimated scf accuracy < 0.00587986 Ry
iteration # 12 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.45E-05, avg # of iterations = 4.7
negative rho (up, down): 3.189E-05 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -68.25611349 Ry
estimated scf accuracy < 0.00530212 Ry
iteration # 13 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-05, avg # of iterations = 1.0
negative rho (up, down): 3.068E-05 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -68.25615952 Ry
estimated scf accuracy < 0.00193715 Ry
iteration # 14 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.07E-06, avg # of iterations = 1.0
negative rho (up, down): 2.971E-05 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -68.25616823 Ry
estimated scf accuracy < 0.00003300 Ry
iteration # 15 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 3.0
negative rho (up, down): 2.963E-05 0.000E+00
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev):
-23.7446 -23.7011 -23.6540 -12.2164 -11.8406 -11.4259 -7.2865 -7.2865
-7.2850 -7.2850 -7.2820 -7.2820 -0.8717 -0.6440 0.3650 1.0430
k = 0.0000 0.3849 0.0000 ( 4058 PWs) bands (ev):
-21.1592 -21.1234 -21.0844 -13.8619 -13.8448 -13.8252 -10.0234 -10.0179
-10.0106 -9.1717 -8.8502 -8.5018 0.5021 0.6589 0.8411 2.5867
k = 0.3333 0.5774 0.0000 ( 4056 PWs) bands (ev):
-16.8220 -16.7965 -16.7958 -16.7955 -16.7927 -16.7690 -14.7737 -14.7733
-14.7707 -4.4760 -4.2342 -4.2339 -4.2319 -4.2296 -3.9784 6.1712
the Fermi energy is -4.2323 ev
! total energy = -68.25616850 Ry
estimated scf accuracy < 0.00000014 Ry
smearing contrib. (-TS) = -0.00510333 Ry
internal energy E=F+TS = -68.25106517 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -3408.94071569 Ry
hartree contribution = 1706.45368624 Ry
xc contribution = -21.05321160 Ry
ewald contribution = 1655.28917588 Ry
convergence has been achieved in 15 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00335511
atom 2 type 1 force = 0.00000000 0.00000000 -0.00338326
atom 3 type 1 force = 0.00000000 0.00000000 -0.00000260
atom 4 type 1 force = 0.00000000 0.00000000 -0.00126982
atom 5 type 1 force = 0.00000000 0.00000000 0.00127816
atom 6 type 1 force = 0.00000000 0.00000000 0.00002240
Total force = 0.005094 Total SCF correction = 0.000879
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 2.70
0.00004064 0.00000000 0.00000000 5.98 0.00 0.00
0.00000000 0.00004064 0.00000000 0.00 5.98 0.00
0.00000000 0.00000000 -0.00002620 0.00 0.00 -3.85
Writing output data file ./pwscf.save/
init_run : 0.14s CPU 0.19s WALL ( 1 calls)
electrons : 2.00s CPU 2.14s WALL ( 1 calls)
forces : 0.04s CPU 0.05s WALL ( 1 calls)
stress : 0.15s CPU 0.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.95s CPU 1.03s WALL ( 15 calls)
sum_band : 0.47s CPU 0.50s WALL ( 15 calls)
v_of_rho : 0.31s CPU 0.34s WALL ( 16 calls)
newd : 0.21s CPU 0.23s WALL ( 16 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 99 calls)
cegterg : 0.88s CPU 0.95s WALL ( 45 calls)
Called by *egterg:
cdiaghg : 0.13s CPU 0.13s WALL ( 155 calls)
h_psi : 0.70s CPU 0.76s WALL ( 158 calls)
s_psi : 0.01s CPU 0.02s WALL ( 158 calls)
g_psi : 0.00s CPU 0.00s WALL ( 110 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 158 calls)
vloc_psi : 0.66s CPU 0.72s WALL ( 158 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 158 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 218 calls)
fft : 0.21s CPU 0.25s WALL ( 214 calls)
ffts : 0.01s CPU 0.01s WALL ( 31 calls)
fftw : 0.74s CPU 0.81s WALL ( 4176 calls)
interpolate : 0.02s CPU 0.02s WALL ( 16 calls)
Parallel routines
fft_scatt_xy : 0.13s CPU 0.14s WALL ( 4421 calls)
fft_scatt_yz : 0.28s CPU 0.31s WALL ( 4421 calls)
PWSCF : 2.35s CPU 2.57s WALL
This run was terminated on: 19:47:40 19Jun2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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