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

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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:21:51
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);
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
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
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)
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:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: c849119b86527ef673bbe9c4f1f1b6ab
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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 > 16.13 MB
Check: negative/imaginary core charge= -0.000011 0.000000
Initial potential from superposition of free atoms
starting charge 15.99983, renormalised to 16.00000
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 6.4 Mb
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 1.1 secs
total energy = -70.75704164 Ry
Harris-Foulkes estimate = -70.93989429 Ry
estimated scf accuracy < 0.53772380 Ry
iteration # 2 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.36E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -70.74805348 Ry
Harris-Foulkes estimate = -70.77695618 Ry
estimated scf accuracy < 0.08906430 Ry
iteration # 3 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.57E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -70.75435832 Ry
Harris-Foulkes estimate = -70.75481712 Ry
estimated scf accuracy < 0.00241124 Ry
iteration # 4 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.51E-05, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -70.75451783 Ry
Harris-Foulkes estimate = -70.75453659 Ry
estimated scf accuracy < 0.00003810 Ry
iteration # 5 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.38E-07, avg # of iterations = 9.0
total cpu time spent up to now is 2.4 secs
total energy = -70.74800271 Ry
Harris-Foulkes estimate = -70.74800270 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 6 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.85E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
-12.2285 -11.8060 -0.1530 1.9646 6.9306 6.9308 7.9258 7.9259
12.2469 18.3083 18.3089 18.9456
the Fermi energy is 8.1765 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 3.502568E+01 3.899308E+01 3.018403E+00 3.883025E+01 7.140363E+02
2 3.502049E+01 3.899308E+01 3.030460E+00 3.886994E+01 7.135453E+02
3 3.502563E+01 3.899308E+01 3.018407E+00 3.883027E+01 7.140363E+02
4 3.502045E+01 3.899308E+01 3.030458E+00 3.886995E+01 7.135455E+02
+ Dispersion coefficients
# All results in atomic units (Hartree,bohr).
# i j C6 C8 C10 Rc Rvdw
1 1 1.610110E+01 6.213980E+02 2.642713E+04 6.366253E+00 7.314387E+00
2 1 1.613200E+01 6.216687E+02 2.640905E+04 6.362123E+00 7.313035E+00
2 2 1.616302E+01 6.219408E+02 2.639101E+04 6.357991E+00 7.311681E+00
3 1 1.610110E+01 6.213976E+02 2.642711E+04 6.366252E+00 7.314387E+00
3 2 1.613200E+01 6.216683E+02 2.640903E+04 6.362122E+00 7.313034E+00
3 3 1.610110E+01 6.213973E+02 2.642709E+04 6.366251E+00 7.314386E+00
4 1 1.613198E+01 6.216684E+02 2.640905E+04 6.362125E+00 7.313035E+00
4 2 1.616301E+01 6.219406E+02 2.639101E+04 6.357993E+00 7.311682E+00
4 3 1.613198E+01 6.216681E+02 2.640902E+04 6.362123E+00 7.313035E+00
4 4 1.616299E+01 6.219403E+02 2.639100E+04 6.357994E+00 7.311682E+00
+ van der Waals energies, forces and stresses (Ry,bohr)
Evdw(total,Ry) = -3.716183718984E-02
Evdw(C6,Ry) = -1.857210642031E-02
Evdw(C8,Ry) = -1.079407675603E-02
Evdw(C10,Ry) = -7.795654013498E-03
Fvdw (001,Ry/bohr) = 1.076049070806E-09 -6.212572103516E-10 3.291686881384E-19
Fvdw (002,Ry/bohr) = -8.314764877448E-10 4.800531664470E-10 2.532041313819E-19
Fvdw (003,Ry/bohr) = -1.008475334422E-09 5.822434939593E-10 -2.284024869911E-20
Fvdw (004,Ry/bohr) = 7.639027543856E-10 -4.410394545866E-10 1.524772114885E-20
sigma_vdw (Ry/bohr**3) = -1.671677721562E-04 3.653081822827E-11 -5.785477300904E-22
3.653081822827E-11 -1.671677299741E-04 4.391983648057E-22
-5.785477300904E-22 4.391983648057E-22 -1.954497818482E-04
sigma_vdw (GPa) = -2.459122415321E+00 5.373867988812E-07 -8.510729508728E-18
5.373867988812E-07 -2.459121794800E+00 6.460829917963E-18
-8.510729508728E-18 6.460829917963E-18 -2.875165071671E+00
! total energy = -70.78516499 Ry
Harris-Foulkes estimate = -70.78516477 Ry
estimated scf accuracy < 0.00000024 Ry
total all-electron energy = -301.841571 Ry
The total energy is the sum of the following terms:
one-electron contribution = -4.01450636 Ry
hartree contribution = 12.15494012 Ry
xc contribution = -16.66361202 Ry
ewald contribution = -35.87244982 Ry
Dispersion XDM Correction = -0.03716184 Ry
one-center paw contrib. = -26.35889907 Ry
smearing contrib. (-TS) = 0.00652398 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00002657 -0.00001534 0.00000000
atom 2 type 1 force = -0.00002957 0.00001707 0.00000000
atom 3 type 1 force = -0.00002657 0.00001534 0.00000000
atom 4 type 1 force = 0.00002957 -0.00001707 0.00000000
Total force = 0.000065 Total SCF correction = 0.000080
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=-2730.14
-0.01813132 -0.00000035 0.00000000 -2667.21 -0.05 0.00
-0.00000035 -0.01813172 0.00000000 -0.05 -2667.27 0.00
0.00000000 0.00000000 -0.01941434 0.00 0.00 -2855.95
Writing output data file pwscf.save
init_run : 0.55s CPU 0.58s WALL ( 1 calls)
electrons : 5.18s CPU 5.22s WALL ( 1 calls)
forces : 0.12s CPU 0.12s WALL ( 1 calls)
stress : 0.20s CPU 0.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.29s CPU 0.31s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.04s WALL ( 6 calls)
sum_band : 0.10s CPU 0.10s WALL ( 6 calls)
v_of_rho : 0.22s CPU 0.22s WALL ( 7 calls)
newd : 0.04s CPU 0.05s WALL ( 7 calls)
PAW_pot : 1.72s CPU 1.75s WALL ( 7 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
regterg : 0.04s CPU 0.04s WALL ( 6 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
addusdens : 0.04s CPU 0.04s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.03s WALL ( 26 calls)
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 25 calls)
Called by h_psi:
h_psi:pot : 0.03s CPU 0.03s WALL ( 26 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls)
vloc_psi : 0.03s CPU 0.02s WALL ( 26 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 37 calls)
fft : 0.15s CPU 0.16s WALL ( 171 calls)
ffts : 0.00s CPU 0.00s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 350 calls)
interpolate : 0.02s CPU 0.02s WALL ( 19 calls)
PWSCF : 6.28s CPU 6.36s WALL
This run was terminated on: 10:21:57 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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