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Program PWSCF v.7.1 starts on 24Jan2023 at 15: 5:39
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 & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
24264 MiB available memory on the printing compute node when the environment starts
Reading input from ncpp-gamma-restart-2.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) = 4
IMPORTANT: XC functional enforced from input :
Exchange-correlation= B3LYP
( 7 12 9 7 0 0 0)
EXX-fraction = 0.20
Any further DFT definition will be discarded
Please, verify this is what you really want
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: q-point mesh: 1 1 1
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1086 1086 271 39805 39805 4984
Max 1087 1087 272 39806 39806 4985
Sum 4345 4345 1087 159221 159221 19939
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 10.3290 a.u.
unit-cell volume = 1645.9647 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= B3LYP
( 7 12 9 7 0 0 0)
EXX-fraction = 0.20
celldm(1)= 10.329039 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) = ( 0.999999 0.000000 -0.001183 )
a(2) = ( 0.000000 1.599049 0.000000 )
a(3) = ( -0.026738 0.000000 0.934101 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000035 -0.000000 0.028626 )
b(2) = ( -0.000000 0.625372 -0.000000 )
b(3) = ( 0.001266 -0.000000 1.070584 )
PseudoPot. # 1 for N read from file:
/home/ivan/pseudo/N.blyp-mt.UPF
MD5 check sum: b1a908916a7dc14cdd8c9b4ab1603e73
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 281 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
/home/ivan/pseudo/H.blyp-hgh.UPF
MD5 check sum: c576e69559cde411e611be972c763230
Pseudo is Norm-conserving, Zval = 1.0
Generated in analytical, separable form
Using radial grid of 929 points, 0 beta functions with:
atomic species valence mass pseudopotential
N 5.00 14.00670 N ( 1.00)
H 1.00 1.00800 H ( 1.00)
No symmetry 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 )
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( -1.0184779 0.2546465 0.0000000 )
2 H tau( 2) = ( -0.8318661 0.2546465 0.0000000 )
3 H tau( 3) = ( -1.0806818 0.3773218 0.1261167 )
4 H tau( 4) = ( -1.0806818 0.0840887 0.0431805 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 N tau( 1) = ( -1.0185131 0.1592486 -0.0012895 )
2 H tau( 2) = ( -0.8318948 0.1592486 -0.0010532 )
3 H tau( 3) = ( -1.0771090 0.2359663 0.1336502 )
4 H tau( 4) = ( -1.0794831 0.0525867 0.0448601 )
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: 159221 G-vectors FFT dimensions: ( 60, 96, 60)
Dynamical RAM for wfc: 0.30 MB
Dynamical RAM for wfc (w. buffer): 0.30 MB
Dynamical RAM for EXX: 17.30 MB
Dynamical RAM for str. fact: 1.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.08 MB
Dynamical RAM for qrad: 0.03 MB
Dynamical RAM for rho,v,vnew: 3.80 MB
Dynamical RAM for rhoin: 1.27 MB
Dynamical RAM for rho*nmix: 9.72 MB
Dynamical RAM for G-vectors: 2.58 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.61 MB
Dynamical RAM for hpsi: 0.61 MB
Dynamical RAM for wfcinit/wfcrot: 0.61 MB
Estimated static dynamical RAM per process > 31.69 MB
Estimated max dynamical RAM per process > 42.62 MB
Estimated total dynamical RAM > 170.48 MB
EXX: initializing ACE and reading from file
ACE potential read for 4 bands
Starting ACE correctly read from file
Atomic positions and unit cell read from directory:
./out/pwscf.save/
The initial density is read from file :
./out/pwscf.save/charge-density
Starting wfcs from file
Using ACE for calculation of exact exchange
EXX grid: 159221 G-vectors FFT dimensions: ( 60, 96, 60)
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
Calculation (EXX) restarted from iteration # 2
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
68 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
24147 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-05, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
68 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
24139 MiB available memory on the node where the printing process lives
------------------
ethr = 8.83E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -23.44868347 Ry
estimated scf accuracy < 0.00000072 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
79 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
24094 MiB available memory on the node where the printing process lives
------------------
ethr = 9.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -23.44868337 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
81 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
24089 MiB available memory on the node where the printing process lives
------------------
ethr = 6.25E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 19939 PWs) bands (ev):
-22.2698 -11.8412 -11.8195 -6.3926
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -6.3926
! total energy = -23.44868333 Ry
estimated scf accuracy < 5.7E-09 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -23.44868365 Ry
Harris-Foulkes estimate = -23.44868369 Ry
est. exchange err (dexx) = 0.00000031 Ry
- averaged Fock potential = 2.68038809 Ry
+ Fock energy (ACE) = -1.34027164 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
87 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
24099 MiB available memory on the node where the printing process lives
------------------
ethr = 6.25E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 19939 PWs) bands (ev):
-22.2691 -11.8406 -11.8187 -6.3920
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -6.3920
! total energy = -23.44868361 Ry
estimated scf accuracy < 6.3E-09 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
!! total energy = -23.44868361 Ry
Harris-Foulkes estimate = -23.44868368 Ry
est. exchange err (dexx) = 3.5E-09 Ry
- averaged Fock potential = 2.68054364 Ry
+ Fock energy (ACE) = -1.34027200 Ry
EXX self-consistency reached
Writing all to output data dir ./out/pwscf.save/
init_run : 0.53s CPU 0.56s WALL ( 1 calls)
electrons : 0.26s CPU 0.30s WALL ( 2 calls)
Called by init_run:
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
hinit0 : 0.43s CPU 0.45s WALL ( 1 calls)
Called by electrons:
c_bands : 0.06s CPU 0.06s WALL ( 5 calls)
sum_band : 0.03s CPU 0.03s WALL ( 5 calls)
v_of_rho : 0.24s CPU 0.26s WALL ( 6 calls)
v_h : 0.01s CPU 0.01s WALL ( 6 calls)
v_xc : 0.23s CPU 0.25s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 10 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 10 calls)
cegterg : 0.06s CPU 0.06s WALL ( 5 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 5 calls)
sum_band:loo : 0.01s CPU 0.01s WALL ( 5 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 5 calls)
sum_band:ini : 0.00s CPU 0.00s WALL ( 5 calls)
Called by *egterg:
cdiaghg : 0.00s CPU 0.00s WALL ( 12 calls)
cegterg:over : 0.00s CPU 0.00s WALL ( 10 calls)
cegterg:upda : 0.00s CPU 0.00s WALL ( 10 calls)
cegterg:last : 0.00s CPU 0.00s WALL ( 10 calls)
h_psi : 0.06s CPU 0.06s WALL ( 15 calls)
g_psi : 0.00s CPU 0.00s WALL ( 10 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 15 calls)
vloc_psi : 0.05s CPU 0.05s WALL ( 15 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 15 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 40 calls)
fft : 0.06s CPU 0.08s WALL ( 57 calls)
ffts : 0.01s CPU 0.01s WALL ( 5 calls)
fftw : 0.05s CPU 0.05s WALL ( 124 calls)
fftc : 0.06s CPU 0.08s WALL ( 64 calls)
fftcw : 0.02s CPU 0.02s WALL ( 28 calls)
Parallel routines
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.07s CPU 0.09s WALL ( 3 calls)
vexx : 0.11s CPU 0.14s WALL ( 2 calls)
matcalc : 0.00s CPU 0.00s WALL ( 25 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 2 calls)
vexxace : 0.00s CPU 0.00s WALL ( 19 calls)
aceinit : 0.11s CPU 0.14s WALL ( 2 calls)
PWSCF : 1.06s CPU 1.18s WALL
This run was terminated on: 15: 5:40 24Jan2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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