scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/pw_vdw/benchmark.out.git.inp=beef-...

446 lines
17 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.7GPU starts on 10Feb2021 at 10:25:13
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
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from beef-spin.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
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
**************************************************************************
Initializing libbeef V0.1.2 with the BEEF-vdW functional.
Citation: Wellendorff et al., PRB 85, 235149 (2012).
**************************************************************************
IMPORTANT: XC functional enforced from input :
Exchange-correlation= BEEF-VDW
( 1 4 43 14 2 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:
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 1421 710 178 80610 28450 3560
Max 1424 714 180 80616 28451 3562
Sum 5689 2845 717 322453 113801 14243
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 18.8973 a.u.
unit-cell volume = 6748.3345 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
scf convergence threshold = 1.0E-07
mixing beta = 0.1000
number of iterations used = 8 plain mixing
Exchange-correlation= BEEF-VDW
( 1 4 43 14 2 0 0)
celldm(1)= 18.897261 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
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 1.000000 )
PseudoPot. # 1 for C read from file:
/home/giannozz/q-e-mio/test-suite/..//pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
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
PseudoPot. # 2 for O read from file:
/home/giannozz/q-e-mio/test-suite/..//pseudo/O.pbe-rrkjus.UPF
MD5 check sum: fadcf19ee70a498d3030e2e79cf929a4
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 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 12.01100 C ( 1.00)
O 6.00 15.99900 O ( 1.00)
Starting magnetic structure
atomic species magnetization
C 0.000
O 0.100
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 0.0000000 0.1090000 )
number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 161227 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 56901 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 83.40 MB
Estimated total dynamical RAM > 333.60 MB
Generating pointlists ...
new r_m : 0.0450 (alat units) 0.8497 (a.u.) for type 1
new r_m : 0.0450 (alat units) 0.8497 (a.u.) for type 2
Initial potential from superposition of free atoms
starting charge 9.99995, renormalised to 10.00000
negative rho (up, down): 3.054E-04 2.777E-04
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% 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 wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 11.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 2.931E-04 2.675E-04
total cpu time spent up to now is 12.4 secs
total energy = -43.63644802 Ry
estimated scf accuracy < 0.24031695 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.15 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 2.40E-03, avg # of iterations = 1.0
negative rho (up, down): 1.356E-03 2.605E-03
total cpu time spent up to now is 13.3 secs
total energy = -43.58657168 Ry
estimated scf accuracy < 0.15618081 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 1.0
negative rho (up, down): 2.284E-03 3.403E-03
total cpu time spent up to now is 14.2 secs
total energy = -43.59335229 Ry
estimated scf accuracy < 0.03254232 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.12 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 3.25E-04, avg # of iterations = 1.0
negative rho (up, down): 4.028E-03 4.252E-03
total cpu time spent up to now is 15.2 secs
total energy = -43.59415368 Ry
estimated scf accuracy < 0.00845962 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.09 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 8.46E-05, avg # of iterations = 4.0
negative rho (up, down): 5.754E-03 4.462E-03
total cpu time spent up to now is 16.1 secs
total energy = -43.59511996 Ry
estimated scf accuracy < 0.00248724 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.07 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 2.49E-05, avg # of iterations = 2.0
negative rho (up, down): 5.443E-03 3.983E-03
total cpu time spent up to now is 17.1 secs
total energy = -43.59527839 Ry
estimated scf accuracy < 0.00017917 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.79E-06, avg # of iterations = 2.0
negative rho (up, down): 5.058E-03 3.657E-03
total cpu time spent up to now is 18.0 secs
total energy = -43.59534734 Ry
estimated scf accuracy < 0.00004148 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 4.15E-07, avg # of iterations = 1.5
negative rho (up, down): 5.138E-03 3.588E-03
total cpu time spent up to now is 18.9 secs
total energy = -43.59537789 Ry
estimated scf accuracy < 0.00002608 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 2.61E-07, avg # of iterations = 2.0
negative rho (up, down): 4.593E-03 3.185E-03
total cpu time spent up to now is 19.9 secs
total energy = -43.59539163 Ry
estimated scf accuracy < 0.00000352 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 3.52E-08, avg # of iterations = 2.0
negative rho (up, down): 4.263E-03 2.951E-03
total cpu time spent up to now is 20.8 secs
total energy = -43.59538779 Ry
estimated scf accuracy < 0.00000168 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 2.0
negative rho (up, down): 3.776E-03 2.618E-03
total cpu time spent up to now is 21.7 secs
total energy = -43.59539351 Ry
estimated scf accuracy < 0.00000011 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta= 0.10
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.0
negative rho (up, down): 2.279E-04 2.281E-04
Magnetic moment per site:
atom: 1 charge: 0.8560 magn: -0.0001 constr: 0.0000
atom: 2 charge: 2.5088 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 22.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 7122 PWs) bands (ev):
-30.4093 -14.2194 -12.3625 -12.3625 -9.1383 -1.7795 -1.7795 -0.5896
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 7122 PWs) bands (ev):
-30.4098 -14.2200 -12.3627 -12.3627 -9.1381 -1.7805 -1.7805 -0.5685
the Fermi energy is -5.3134 ev
! total energy = -43.59543734 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -43.59543734 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -84.74164085 Ry
hartree contribution = 43.48851664 Ry
xc contribution = -10.69552049 Ry
ewald contribution = 8.35320737 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.21971260
atom 2 type 2 force = 0.00000000 0.00000000 0.21971260
Total force = 0.310721 Total SCF correction = 0.000829
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.97
-0.00001656 0.00000000 0.00000000 -2.44 0.00 0.00
0.00000000 -0.00001656 0.00000000 0.00 -2.44 0.00
0.00000000 0.00000000 0.00005279 0.00 0.00 7.77
Writing output data file ./pwscf.save/
init_run : 11.10s CPU 11.30s WALL ( 1 calls)
electrons : 10.31s CPU 11.31s WALL ( 1 calls)
forces : 0.08s CPU 0.09s WALL ( 1 calls)
stress : 1.05s CPU 1.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 10.93s CPU 11.07s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 0.47s CPU 0.48s WALL ( 12 calls)
sum_band : 0.95s CPU 0.96s WALL ( 12 calls)
v_of_rho : 18.94s CPU 20.03s WALL ( 13 calls)
newd : 0.49s CPU 0.51s WALL ( 13 calls)
mix_rho : 0.22s CPU 0.23s WALL ( 12 calls)
vdW_kernel : 10.20s CPU 10.21s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 54 calls)
regterg : 0.44s CPU 0.45s WALL ( 24 calls)
Called by *egterg:
rdiaghg : 0.08s CPU 0.08s WALL ( 81 calls)
h_psi : 0.33s CPU 0.34s WALL ( 83 calls)
s_psi : 0.00s CPU 0.00s WALL ( 83 calls)
g_psi : 0.00s CPU 0.00s WALL ( 57 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 83 calls)
vloc_psi : 0.33s CPU 0.33s WALL ( 83 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 83 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 117 calls)
fft : 3.29s CPU 3.65s WALL ( 1161 calls)
ffts : 0.05s CPU 0.05s WALL ( 50 calls)
fftw : 0.30s CPU 0.31s WALL ( 618 calls)
interpolate : 0.12s CPU 0.12s WALL ( 26 calls)
Parallel routines
PWSCF : 22.61s CPU 23.91s WALL
This run was terminated on: 10:25:37 10Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink