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Program PWSCF v.6.4.1 starts on 23Sep2019 at 12:40:31
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
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = 'BFGS' 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-DF
( 1 4 4 0 1 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
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 2298 2298 575 244238 244238 30529
Max 2299 2299 578 244242 244242 30534
Sum 9193 9193 2305 976959 976959 122127
bravais-lattice index = 8
lattice parameter (alat) = 19.0000 a.u.
unit-cell volume = 10108.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-11
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= VDW-DF
( 1 4 4 0 1 0 0)
celldm(1)= 19.000000 celldm(2)= 1.000000 celldm(3)= 1.473684
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 1.473684 )
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 0.678571 )
PseudoPot. # 1 for Ar read from file:
/benchmarks/pseudo/Ar.pz-rrkj.UPF
MD5 check sum: 4da27a290c05d5313f208c48ef05c742
Pseudo is Norm-conserving, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 967 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Ar 8.00 36.00000 Ar( 1.00)
8 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 90 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 5) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 6) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 7) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_4v (4mm)
there are 5 classes
the character table:
E 2C4 C2 2s_v 2s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 1.00 -1.00
B_2 1.00 -1.00 1.00 -1.00 1.00
E 2.00 0.00 -2.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C4 3 4
90 deg rotation - cart. axis [0,0,-1]
C2 2
180 deg rotation - cart. axis [0,0,1]
2s_v 5 6
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d 7 8
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
site n. atom positions (alat units)
1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ar tau( 2) = ( 0.0000000 0.0000000 0.4475667 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ar tau( 2) = ( 0.0000000 0.0000000 0.3037060 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 488480 G-vectors FFT dimensions: ( 120, 120, 160)
Dynamical RAM for wfc: 1.86 MB
Dynamical RAM for wfc (w. buffer): 1.86 MB
Dynamical RAM for str. fact: 1.86 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.86 MB
Dynamical RAM for qrad: 0.37 MB
Dynamical RAM for rho,v,vnew: 18.77 MB
Dynamical RAM for rhoin: 6.26 MB
Dynamical RAM for rho*nmix: 29.81 MB
Dynamical RAM for G-vectors: 7.92 MB
Dynamical RAM for h,s,v(r/c): 0.02 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 7.45 MB
Dynamical RAM for hpsi: 7.45 MB
Dynamical RAM for wfcinit/wfcrot: 3.73 MB
Estimated static dynamical RAM per process > 94.43 MB
Estimated max dynamical RAM per process > 109.36 MB
Estimated total dynamical RAM > 437.44 MB
Initial potential from superposition of free atoms
starting charge 16.00000, renormalised to 16.00000
negative rho (up, down): 5.145E-05 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). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Carrying out vdW-DF run using the following parameters:
Nqs = 20 Npoints = 1024 r_max = 100.000
q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263
0.23128650 0.31572767 0.41458969 0.53033537
0.66584808 0.82450364 1.01025438 1.22772762
1.48234092 1.78043706 2.12944203 2.53805004
3.01644009 3.57652955 4.23227104 5.00000000
-----------------------------------------------
Non-local corr. energy = 0.29421777 Ry
-----------------------------------------------
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 28.6 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.85E-05, avg # of iterations = 3.0
negative rho (up, down): 1.237E-05 0.000E+00
-----------------------------------------------
Non-local corr. energy = 0.29487462 Ry
-----------------------------------------------
total cpu time spent up to now is 31.9 secs
total energy = -85.03042156 Ry
Harris-Foulkes estimate = -85.03484059 Ry
estimated scf accuracy < 0.00716276 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.48E-05, avg # of iterations = 2.0
negative rho (up, down): 4.814E-06 0.000E+00
-----------------------------------------------
Non-local corr. energy = 0.29452722 Ry
-----------------------------------------------
total cpu time spent up to now is 34.7 secs
total energy = -85.03231222 Ry
Harris-Foulkes estimate = -85.03277064 Ry
estimated scf accuracy < 0.00079795 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.99E-06, avg # of iterations = 2.0
negative rho (up, down): 1.149E-07 0.000E+00
-----------------------------------------------
Non-local corr. energy = 0.29445979 Ry
-----------------------------------------------
total cpu time spent up to now is 37.6 secs
total energy = -85.03249716 Ry
Harris-Foulkes estimate = -85.03248512 Ry
estimated scf accuracy < 0.00001211 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.57E-08, avg # of iterations = 2.0
negative rho (up, down): 1.569E-08 0.000E+00
-----------------------------------------------
Non-local corr. energy = 0.29446102 Ry
-----------------------------------------------
total cpu time spent up to now is 40.3 secs
total energy = -85.03249825 Ry
Harris-Foulkes estimate = -85.03249822 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-10, avg # of iterations = 4.0
-----------------------------------------------
Non-local corr. energy = 0.29445970 Ry
-----------------------------------------------
total cpu time spent up to now is 43.2 secs
total energy = -85.03249832 Ry
Harris-Foulkes estimate = -85.03249831 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.96E-11, avg # of iterations = 2.0
-----------------------------------------------
Non-local corr. energy = 0.29446019 Ry
-----------------------------------------------
total cpu time spent up to now is 46.2 secs
total energy = -85.03249832 Ry
Harris-Foulkes estimate = -85.03249833 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 7 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.45E-12, avg # of iterations = 2.0
-----------------------------------------------
Non-local corr. energy = 0.29446012 Ry
-----------------------------------------------
total cpu time spent up to now is 49.2 secs
total energy = -85.03249832 Ry
Harris-Foulkes estimate = -85.03249832 Ry
estimated scf accuracy < 7.5E-11 Ry
iteration # 8 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.72E-13, avg # of iterations = 2.0
-----------------------------------------------
Non-local corr. energy = 0.29446009 Ry
-----------------------------------------------
total cpu time spent up to now is 52.0 secs
total energy = -85.03249832 Ry
Harris-Foulkes estimate = -85.03249832 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 9 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
-----------------------------------------------
Non-local corr. energy = 0.29446005 Ry
-----------------------------------------------
total cpu time spent up to now is 54.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 61064 PWs) bands (ev):
-24.2551 -24.2507 -10.2717 -10.2311 -10.2311 -10.2191 -10.2191 -10.1803
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -10.1803
! total energy = -85.03249832 Ry
Harris-Foulkes estimate = -85.03249832 Ry
estimated scf accuracy < 3.3E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -110.00116580 Ry
hartree contribution = 56.57258401 Ry
xc contribution = -15.05847235 Ry
ewald contribution = -16.54544419 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 0.00061097
atom 2 type 1 force = 0.00000000 0.00000000 -0.00061097
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00128588
atom 2 type 1 force = 0.00000000 0.00000000 -0.00121956
The ionic contribution to forces
atom 1 type 1 force = 0.00000000 -0.00000000 -1.63585010
atom 2 type 1 force = -0.00000000 0.00000000 1.63585010
The local contribution to forces
atom 1 type 1 force = -0.00000307 -0.00000051 1.63519231
atom 2 type 1 force = -0.00000933 -0.00000108 -1.63522609
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00000119 0.00000019 0.00000014
atom 2 type 1 force = 0.00000307 0.00000033 0.00000183
Total force = 0.000864 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.03
-0.00000001 0.00000000 0.00000000 -0.00 0.00 0.00
0.00000000 -0.00000001 0.00000000 0.00 -0.00 0.00
0.00000000 0.00000000 -0.00000053 0.00 0.00 -0.08
kinetic stress (kbar) 304.99 0.00 0.00
0.00 304.99 0.00
0.00 0.00 304.97
local stress (kbar) -751.45 0.00 0.00
0.00 -751.45 0.00
0.00 0.00 -947.57
nonloc. stress (kbar) 386.64 0.00 0.00
0.00 386.64 0.00
0.00 0.00 386.63
hartree stress (kbar) 244.43 -0.00 -0.00
-0.00 244.43 -0.00
-0.00 -0.00 334.46
exc-cor stress (kbar) -69.97 0.00 -0.00
0.00 -69.97 0.00
-0.00 0.00 -69.97
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) -115.63 0.00 0.00
0.00 -115.63 0.00
0.00 0.00 -9.53
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
DFT-D3 stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.99 0.00 0.00
0.00 0.99 0.00
0.00 0.00 0.93
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Writing output data file /benchmarks/tempdir/Ar_vdw.save/
init_run : 28.34s CPU 28.56s WALL ( 1 calls)
electrons : 24.56s CPU 26.08s WALL ( 1 calls)
forces : 0.35s CPU 0.35s WALL ( 1 calls)
stress : 3.53s CPU 3.65s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.11s CPU 0.12s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:wfcr : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 27.87s CPU 28.07s WALL ( 1 calls)
hinit0 : 0.25s CPU 0.25s WALL ( 1 calls)
Called by electrons:
c_bands : 2.62s CPU 2.67s WALL ( 10 calls)
sum_band : 1.00s CPU 1.03s WALL ( 10 calls)
v_of_rho : 47.92s CPU 49.49s WALL ( 10 calls)
v_h : 0.27s CPU 0.27s WALL ( 10 calls)
v_xc : 47.66s CPU 49.22s WALL ( 10 calls)
mix_rho : 0.43s CPU 0.44s WALL ( 10 calls)
vdW_kernel : 24.70s CPU 24.71s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 21 calls)
regterg : 2.58s CPU 2.63s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.51s CPU 2.55s WALL ( 32 calls)
g_psi : 0.01s CPU 0.01s WALL ( 21 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 30 calls)
regterg:over : 0.05s CPU 0.05s WALL ( 21 calls)
regterg:upda : 0.03s CPU 0.03s WALL ( 21 calls)
regterg:last : 0.02s CPU 0.02s WALL ( 10 calls)
Called by h_psi:
h_psi:calbec : 0.03s CPU 0.03s WALL ( 32 calls)
vloc_psi : 2.45s CPU 2.50s WALL ( 32 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 32 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 37 calls)
fft : 14.23s CPU 14.97s WALL ( 631 calls)
ffts : 0.22s CPU 0.24s WALL ( 10 calls)
fftw : 2.46s CPU 2.51s WALL ( 274 calls)
Parallel routines
fft_scatt_xy : 2.49s CPU 2.50s WALL ( 915 calls)
fft_scatt_yz : 6.04s CPU 6.72s WALL ( 915 calls)
PWSCF : 56.87s CPU 58.85s WALL
This run was terminated on: 12:41:30 23Sep2019
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JOB DONE.
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