Program PWSCF v.6.2 starts on 19Sep2020 at 13:34:53
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 40 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 40
Reading input from pw.in
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card / ignored
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 = VDW-DF2 ( 1 4 13 0 2 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:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 14 14 4 1426 1426 226
Max 15 15 5 1459 1459 249
Sum 595 595 187 57943 57943 9313
Title:
MyTitle
bravais-lattice index = 0
lattice parameter (alat) = 4.6752 a.u.
unit-cell volume = 429.2476 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.1000
number of iterations used = 8 plain mixing
Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0)
celldm(1)= 4.675182 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 -0.866025 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 4.850445 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 0.000000 )
b(2) = ( 1.000000 0.577350 0.000000 )
b(3) = ( 0.000000 0.000000 0.206167 )
PseudoPot. # 1 for C read from file:
/home/MatSim/dhvaneel.visaria/VDW/graphene/df2/C.UPF
MD5 check sum: 27a522600988f1ff8828069e1aec5f37
Pseudo is Norm-conserving, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 1
vdW kernel table read from file vdW_kernel_table
MD5 check sum: b23fd4dea8490357400c7d31645df2de
atomic species valence mass pseudopotential
C 4.00 12.01000 C( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.2886751 0.0000000 )
number of k points= 19 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0833333
k( 3) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0833333
k( 4) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0833333
k( 5) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0833333
k( 6) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0833333
k( 7) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0416667
k( 8) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0833333
k( 9) = ( 0.2500000 0.0481125 0.0000000), wk = 0.1666667
k( 10) = ( 0.3333333 0.0962250 0.0000000), wk = 0.1666667
k( 11) = ( 0.4166667 0.1443376 0.0000000), wk = 0.1666667
k( 12) = ( 0.5000000 0.1924501 0.0000000), wk = 0.1666667
k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0833333
k( 14) = ( 0.4166667 0.0481125 0.0000000), wk = 0.1666667
k( 15) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1666667
k( 16) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0833333
k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0833333
k( 18) = ( 0.5833333 0.0481125 0.0000000), wk = 0.1666667
k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0277778
Dense grid: 57943 G-vectors FFT dimensions: ( 30, 30, 150)
Estimated max dynamical RAM per process > 1.99 MB
Estimated total dynamical RAM > 79.57 MB
Initial potential from superposition of free atoms
starting charge 7.99991, renormalised to 8.00000
negative rho (up, down): 5.445E-07 0.000E+00
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development %
% possible and the two reviews that describe the various versions: %
% %
% T. Thonhauser et al., PRL 115, 136402 (2015). %
% T. Thonhauser et al., PRB 76, 125112 (2007). %
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
% %
% %
% If you are calculating the stress with vdW-DF, please also cite: %
% %
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.2
negative rho (up, down): 1.192E-07 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -23.00416563 Ry
Harris-Foulkes estimate = -23.02937753 Ry
estimated scf accuracy < 0.21840186 Ry
iteration # 2 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 2.73E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -22.91003658 Ry
Harris-Foulkes estimate = -23.00530326 Ry
estimated scf accuracy < 0.16330738 Ry
iteration # 3 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 2.04E-03, avg # of iterations = 3.2
total cpu time spent up to now is 1.0 secs
total energy = -22.94245339 Ry
Harris-Foulkes estimate = -22.94143157 Ry
estimated scf accuracy < 0.00456118 Ry
iteration # 4 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 5.70E-05, avg # of iterations = 4.7
total cpu time spent up to now is 1.2 secs
total energy = -22.94185655 Ry
Harris-Foulkes estimate = -22.94275603 Ry
estimated scf accuracy < 0.00665173 Ry
iteration # 5 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 5.70E-05, avg # of iterations = 1.2
total cpu time spent up to now is 1.4 secs
total energy = -22.94035162 Ry
Harris-Foulkes estimate = -22.94193263 Ry
estimated scf accuracy < 0.00346927 Ry
iteration # 6 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 4.34E-05, avg # of iterations = 2.3
total cpu time spent up to now is 1.5 secs
total energy = -22.94081935 Ry
Harris-Foulkes estimate = -22.94079027 Ry
estimated scf accuracy < 0.00011247 Ry
iteration # 7 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 3.4
total cpu time spent up to now is 1.7 secs
total energy = -22.94076299 Ry
Harris-Foulkes estimate = -22.94083162 Ry
estimated scf accuracy < 0.00013260 Ry
iteration # 8 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 3.3
total cpu time spent up to now is 2.0 secs
total energy = -22.94078242 Ry
Harris-Foulkes estimate = -22.94078156 Ry
estimated scf accuracy < 0.00000264 Ry
iteration # 9 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 3.30E-08, avg # of iterations = 2.3
total cpu time spent up to now is 2.1 secs
total energy = -22.94078238 Ry
Harris-Foulkes estimate = -22.94078277 Ry
estimated scf accuracy < 0.00000271 Ry
iteration # 10 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 3.30E-08, avg # of iterations = 2.5
total cpu time spent up to now is 2.3 secs
total energy = -22.94078264 Ry
Harris-Foulkes estimate = -22.94078264 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 11 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 3.4E-09 Ry
iteration # 12 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 4.23E-11, avg # of iterations = 2.5
total cpu time spent up to now is 2.6 secs
total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 9.8E-11 Ry
iteration # 13 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.22E-12, avg # of iterations = 2.3
total cpu time spent up to now is 2.8 secs
total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 7.5E-10 Ry
iteration # 14 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.22E-12, avg # of iterations = 2.8
total cpu time spent up to now is 3.0 secs
total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 8.4E-12 Ry
iteration # 15 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.05E-13, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 5.0E-12 Ry
iteration # 16 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.7
total cpu time spent up to now is 3.3 secs
total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 1.2E-12 Ry
iteration # 17 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7255 PWs) bands (ev):
-20.6996 -8.7699 -4.5037 -4.5037 1.4448 2.6740 3.9721 6.8964
k = 0.0833 0.0481 0.0000 ( 7275 PWs) bands (ev):
-20.5378 -8.5750 -5.1369 -4.8286 1.6659 2.8943 4.1966 7.1135
k = 0.1667 0.0962 0.0000 ( 7275 PWs) bands (ev):
-20.0545 -7.9956 -6.7349 -5.5961 2.3290 3.5524 4.8699 7.3065
k = 0.2500 0.1443 0.0000 ( 7269 PWs) bands (ev):
-19.2560 -8.7877 -7.0514 -6.4564 3.4325 4.6220 5.9748 5.9895
k = 0.3333 0.1925 0.0000 ( 7259 PWs) bands (ev):
-18.1555 -10.9462 -7.1782 -5.7935 3.6486 4.9712 6.2149 6.6776
k = 0.4167 0.2406 0.0000 ( 7247 PWs) bands (ev):
-16.7893 -13.0001 -7.6453 -4.3863 1.5617 6.4234 6.9570 8.1393
k =-0.5000-0.2887 0.0000 ( 7236 PWs) bands (ev):
-15.5975 -14.4290 -7.8059 -3.5554 0.4870 6.3477 9.2518 9.3850
k = 0.1667 0.0000 0.0000 ( 7277 PWs) bands (ev):
-20.2153 -8.1877 -6.1520 -5.4762 2.1081 3.3337 4.6457 7.5459
k = 0.2500 0.0481 0.0000 ( 7277 PWs) bands (ev):
-19.5744 -7.8273 -7.4247 -6.4418 2.9917 4.2063 5.5435 6.7615
k = 0.3333 0.0962 0.0000 ( 7257 PWs) bands (ev):
-18.6246 -9.8541 -7.3119 -6.3171 4.3137 4.6252 5.5608 6.8841
k = 0.4167 0.1443 0.0000 ( 7247 PWs) bands (ev):
-17.3871 -11.9303 -7.9391 -4.9502 2.4865 6.0651 7.2337 7.2554
k = 0.5000 0.1925 0.0000 ( 7218 PWs) bands (ev):
-15.9525 -13.8147 -8.2645 -3.6582 0.7529 7.0549 8.2435 9.3321
k = 0.3333 0.0000 0.0000 ( 7263 PWs) bands (ev):
-18.7821 -9.1535 -7.7416 -6.4943 4.0942 5.0867 5.2870 6.6657
k = 0.4167 0.0481 0.0000 ( 7242 PWs) bands (ev):
-17.6933 -10.8430 -8.7744 -5.2517 3.1761 5.6301 6.7697 8.2305
k = 0.5000 0.0962 0.0000 ( 7229 PWs) bands (ev):
-16.3478 -12.6990 -9.3495 -3.8400 1.2969 7.5824 8.5708 8.8854
k = 0.5833 0.1443 0.0000 ( 7204 PWs) bands (ev):
-15.1806 -14.0581 -9.5347 -2.9607 0.2485 8.7810 9.8252 9.9979
k = 0.5000 0.0000 0.0000 ( 7241 PWs) bands (ev):
-16.4902 -11.8900 -10.1843 -3.9216 1.5826 7.3659 8.2766 10.0103
k = 0.5833 0.0481 0.0000 ( 7227 PWs) bands (ev):
-15.1114 -13.2615 -10.8798 -2.5516 0.0817 9.3928 9.4636 10.8829
k = 0.6667 0.0000 0.0000 ( 7230 PWs) bands (ev):
-13.9353 -13.9353 -11.6933 -1.2079 -1.2079 9.2901 11.1879 11.1879
the Fermi energy is -1.2079 ev
! total energy = -22.94078265 Ry
Harris-Foulkes estimate = -22.94078265 Ry
estimated scf accuracy < 2.1E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -116.40327072 Ry
hartree contribution = 59.77294255 Ry
xc contribution = -7.20483050 Ry
ewald contribution = 40.89453274 Ry
smearing contrib. (-TS) = -0.00015672 Ry
convergence has been achieved in 17 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
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 9.90
0.00010408 0.00000000 0.00000000 15.31 0.00 0.00
-0.00000000 0.00010408 0.00000000 -0.00 15.31 0.00
0.00000000 -0.00000000 -0.00000636 0.00 -0.00 -0.94
Writing output data file dfpt_24_24_137407890.save
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
electrons : 2.95s CPU 3.14s WALL ( 1 calls)
forces : 0.00s CPU 0.01s WALL ( 1 calls)
stress : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 2.43s CPU 2.58s WALL ( 17 calls)
sum_band : 0.26s CPU 0.27s WALL ( 17 calls)
v_of_rho : 0.27s CPU 0.28s WALL ( 18 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 703 calls)
cegterg : 2.42s CPU 2.55s WALL ( 323 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.27s CPU 1.37s WALL ( 1203 calls)
g_psi : 0.00s CPU 0.00s WALL ( 861 calls)
cdiaghg : 0.90s CPU 0.90s WALL ( 1184 calls)
Called by h_psi:
h_psi:pot : 1.27s CPU 1.36s WALL ( 1203 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 1203 calls)
vloc_psi : 1.24s CPU 1.31s WALL ( 1203 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 1203 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 1298 calls)
fft : 0.19s CPU 0.20s WALL ( 1149 calls)
fftw : 1.37s CPU 1.49s WALL ( 16096 calls)
Parallel routines
fft_scatt_xy : 0.07s CPU 0.08s WALL ( 17245 calls)
fft_scatt_yz : 0.60s CPU 0.62s WALL ( 17245 calls)
PWSCF : 3.86s CPU 4.63s WALL
This run was terminated on: 13:34:58 19Sep2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 1215876 resources: utime ~154s, stime ~10s, Rss ~44244, inblocks ~0, outblocks ~423616