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quantum-espresso/test-suite/pw_vdw/benchmark.out.git.inp=xdm.in

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Program PWSCF v.6.7GPU starts on 4Feb2021 at 15:36:44
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from xdm.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-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 301 109 31 10915 2349 287
Using Slab Decomposition
bravais-lattice index = 4
lattice parameter (alat) = 4.6600 a.u.
unit-cell volume = 227.8567 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 200.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 20 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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 2.600000 )
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 0.384615 )
PseudoPot. # 1 for C read from file:
/users/fdossant/codes/gitlab_q-e/test-suite/..//pseudo/C.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: de42a9c63963d1dbc0cd3c66b74ae98e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: BESSEL
Using radial grid of 1073 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 12.00000 C ( 1.00)
8 Sym. Ops., with inversion, found ( 4 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 )
3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60)
Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36)
Estimated max dynamical RAM per process > 16.21 MB
Check: negative core charge= -0.000011
Initial potential from superposition of free atoms
starting charge 15.99983, renormalised to 16.00000
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -70.76789222 Ry
estimated scf accuracy < 0.50786238 Ry
iteration # 2 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.17E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -70.74406552 Ry
estimated scf accuracy < 0.09814550 Ry
iteration # 3 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.13E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -70.75457770 Ry
estimated scf accuracy < 0.00371352 Ry
iteration # 4 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -70.75434359 Ry
estimated scf accuracy < 0.00108956 Ry
iteration # 5 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.81E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -70.75450376 Ry
estimated scf accuracy < 0.00006405 Ry
iteration # 6 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.00E-07, avg # of iterations = 10.0
total cpu time spent up to now is 1.9 secs
total energy = -70.75451387 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 7 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
-12.2273 -11.8048 -0.1525 1.9653 6.9319 6.9324 7.9272 7.9275
12.2472 18.3094 18.3099 18.9467
the Fermi energy is 10.2253 ev
* XDM dispersion
a1 = 0.327500
a2 (ang) = 2.767300
a2 (bohr) = 5.229439
+ Volumes and moments
# All results in atomic units (Hartree,bohr)
# i V Vfree M1 M2 M3
1 3.502644E+01 3.899306E+01 3.018419E+00 3.883090E+01 7.140518E+02
2 3.502135E+01 3.899306E+01 3.030436E+00 3.887050E+01 7.135619E+02
3 3.502642E+01 3.899306E+01 3.018417E+00 3.883089E+01 7.140517E+02
4 3.502130E+01 3.899306E+01 3.030450E+00 3.887052E+01 7.135613E+02
+ Dispersion coefficients
# All results in atomic units (Hartree,bohr).
# i j C6 C8 C10 Rc Rvdw
1 1 1.610154E+01 6.214220E+02 2.642836E+04 6.366283E+00 7.314397E+00
2 1 1.613236E+01 6.216930E+02 2.641038E+04 6.362168E+00 7.313049E+00
2 2 1.616330E+01 6.219653E+02 2.639244E+04 6.358050E+00 7.311700E+00
3 1 1.610153E+01 6.214217E+02 2.642835E+04 6.366284E+00 7.314397E+00
3 2 1.613234E+01 6.216927E+02 2.641037E+04 6.362168E+00 7.313049E+00
3 3 1.610152E+01 6.214214E+02 2.642834E+04 6.366285E+00 7.314397E+00
4 1 1.613238E+01 6.216927E+02 2.641033E+04 6.362163E+00 7.313047E+00
4 2 1.616332E+01 6.219650E+02 2.639239E+04 6.358045E+00 7.311699E+00
4 3 1.613237E+01 6.216924E+02 2.641032E+04 6.362163E+00 7.313048E+00
4 4 1.616335E+01 6.219647E+02 2.639235E+04 6.358040E+00 7.311697E+00
+ van der Waals energies, forces and stresses (Ry,bohr)
Evdw(total,Ry) = -3.716278350084E-02
Evdw(C6,Ry) = -1.857243634098E-02
Evdw(C8,Ry) = -1.079440255858E-02
Evdw(C10,Ry) = -7.795944601276E-03
Fvdw (001,Ry/bohr) = 1.076119705222E-09 -6.212979881221E-10 3.428834124844E-19
Fvdw (002,Ry/bohr) = -8.314939599851E-10 4.800632595188E-10 3.514249980566E-19
Fvdw (003,Ry/bohr) = -1.008544344118E-09 5.822833358805E-10 -8.801782674860E-20
Fvdw (004,Ry/bohr) = 7.639185990426E-10 -4.410486077387E-10 -2.093477354113E-20
sigma_vdw (Ry/bohr**3) = -1.671720798599E-04 3.652959856479E-11 8.041891129477E-22
3.652959856479E-11 -1.671720376792E-04 -1.203081730288E-21
8.041891129477E-22 -1.203081730288E-21 -1.954544647040E-04
sigma_vdw (GPa) = -2.459186192790E+00 5.373689463811E-07 1.183003025750E-17
5.373689463811E-07 -2.459185572289E+00 -1.769794323550E-17
1.183003025750E-17 -1.769794323550E-17 -2.875234437006E+00
! total energy = -70.79167674 Ry
total all-electron energy = -301.848080 Ry
estimated scf accuracy < 0.00000034 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -70.79167674 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -4.01412614 Ry
hartree contribution = 12.15445858 Ry
xc contribution = -16.66350145 Ry
ewald contribution = -35.87244982 Ry
Dispersion XDM Correction = -0.03716278 Ry
one-center paw contrib. = -26.35889513 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00009126 -0.00005269 -0.00000000
atom 2 type 1 force = -0.00008986 0.00005188 0.00000000
atom 3 type 1 force = -0.00009126 0.00005269 0.00000000
atom 4 type 1 force = 0.00008986 -0.00005188 -0.00000000
Total force = 0.000209 Total SCF correction = 0.000120
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= -2730.42
-0.01813131 -0.00000028 0.00000000 -2667.21 -0.04 0.00
-0.00000028 -0.01813163 0.00000000 -0.04 -2667.26 0.00
0.00000000 0.00000000 -0.01942013 0.00 0.00 -2856.80
Writing output data file ./pwscf.save/
init_run : 0.44s CPU 0.47s WALL ( 1 calls)
electrons : 4.36s CPU 4.39s WALL ( 1 calls)
forces : 0.05s CPU 0.05s WALL ( 1 calls)
stress : 0.11s CPU 0.11s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.24s CPU 0.25s WALL ( 1 calls)
hinit0 : 0.20s CPU 0.21s WALL ( 1 calls)
init_xdm : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.03s WALL ( 7 calls)
sum_band : 0.04s CPU 0.04s WALL ( 7 calls)
v_of_rho : 0.17s CPU 0.17s WALL ( 8 calls)
newd : 0.02s CPU 0.02s WALL ( 8 calls)
PAW_pot : 1.58s CPU 1.59s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
energy_xdm : 2.74s CPU 2.75s WALL ( 1 calls)
exdm:environ : 0.00s CPU 0.00s WALL ( 2 calls)
exdm:paw_cha : 0.03s CPU 0.03s WALL ( 1 calls)
exdm:rho : 1.00s CPU 1.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls)
regterg : 0.02s CPU 0.03s WALL ( 7 calls)
Called by *egterg:
rdiaghg : 0.00s CPU 0.01s WALL ( 28 calls)
h_psi : 0.02s CPU 0.02s WALL ( 29 calls)
s_psi : 0.00s CPU 0.00s WALL ( 29 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 29 calls)
vloc_psi : 0.02s CPU 0.02s WALL ( 29 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 29 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 41 calls)
fft : 0.04s CPU 0.05s WALL ( 135 calls)
ffts : 0.00s CPU 0.00s WALL ( 22 calls)
fftw : 0.02s CPU 0.03s WALL ( 406 calls)
interpolate : 0.00s CPU 0.00s WALL ( 8 calls)
PWSCF : 5.03s CPU 5.11s WALL
This run was terminated on: 15:36:49 4Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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