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quantum-espresso/PW/examples/ESM_example/reference/Al001_bc2_FCP_v00.out

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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19:10
Git branch: dev-rism
Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
Last git commit date: Wed Dec 1 11:03:07 2021 +0900
Last git commit subject: update Doc/release-notes
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
0 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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
Found identity + ( -0.5000 0.0000 0.0000) symmetry
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 10.8223 a.u.
unit-cell volume = 2655.9321 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
nstep = 50
Effective Screening Medium Method
=================================
Boundary Conditions: Metal-Slab-Metal
total charge in unit cell = 0.0000
grid points for fit at edges = 4
>>>> FCP Relaxation is activated <<<<<
Initial Total Charge = 0.000000 e
Target Fermi Energy = -0.312443 Ry
= -4.251000 eV
celldm(1)= 10.822273 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 2.095374 )
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 0.477242 )
PseudoPot. # 1 for Al read from file:
/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/Al.pbe-n-van.UPF
MD5 check sum: cbc97ad259b400557db688b98a6ada97
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 9.36 MB
Estimated total dynamical RAM > 37.46 MB
Check: negative core charge= -0.000012
Initial potential from superposition of free atoms
starting charge 11.9901, renormalised to 12.0000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.01E-04, avg # of iterations = 6.0
negative rho (up, down): 9.398E-05 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -49.52162921 Ry
estimated scf accuracy < 0.07294742 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.08E-04, avg # of iterations = 1.0
negative rho (up, down): 6.051E-06 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -49.51244733 Ry
estimated scf accuracy < 0.02598057 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.30
RMM-DIIS diagonalization
ethr = 2.17E-04, avg # of iterations = 3.0
negative rho (up, down): 5.370E-06 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -49.51637022 Ry
estimated scf accuracy < 0.00153387 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.30
RMM-DIIS diagonalization
ethr = 1.28E-05, avg # of iterations = 3.5
negative rho (up, down): 1.209E-07 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -49.51668623 Ry
estimated scf accuracy < 0.00050890 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.24E-06, avg # of iterations = 2.0
negative rho (up, down): 2.388E-08 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -49.51670320 Ry
estimated scf accuracy < 0.00006068 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.30
RMM-DIIS diagonalization
ethr = 5.06E-07, avg # of iterations = 3.2
total cpu time spent up to now is 2.1 secs
total energy = -49.51672396 Ry
estimated scf accuracy < 0.00000292 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.30
RMM-DIIS diagonalization
ethr = 2.43E-08, avg # of iterations = 3.5
total cpu time spent up to now is 2.2 secs
total energy = -49.51672154 Ry
estimated scf accuracy < 0.00001104 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.30
RMM-DIIS diagonalization
ethr = 2.43E-08, avg # of iterations = 3.1
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3509 -7.7755 -7.7755 -6.0669 -6.0669 -5.3118 -4.2896 -3.4166
-2.1236 -2.0763
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1028 -8.9080 -7.5313 -5.8391 -5.3886 -5.0741 -4.4954 -3.9353
-3.0066 -1.8454
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6086 -9.8731 -7.0456 -6.3259 -5.3877 -4.7317 -4.6016 -3.9027
-2.6606 -1.3872
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8550 -8.6637 -8.6637 -6.5091 -4.8367 -4.2734 -4.2734 -2.9600
-2.7727 -2.7726
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3614 -9.6271 -8.1773 -7.4551 -4.3649 -3.8433 -3.6670 -3.2608
-2.4609 -2.3069
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8694 -9.1376 -9.1376 -8.4096 -3.8940 -3.1980 -3.1980 -2.5044
-2.1129 -2.0488
the Fermi energy is -4.2503 ev
! total energy = -49.51672315 Ry
estimated scf accuracy < 0.00000020 Ry
smearing contrib. (-TS) = -0.00022522 Ry
internal energy E=F+TS = -49.51649793 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -144.99410206 Ry
hartree contribution = 73.05636575 Ry
xc contribution = -39.22069307 Ry
ewald contribution = 61.64193145 Ry
pot.stat. contrib. (-muN) = -0.00000000 Ry
convergence has been achieved in 8 iterations
BFGS Geometry Optimization
Energy error = 0.0E+00 Ry
Gradient error = 0.0E+00 Ry/Bohr
FCP gradient error = 5.5E-05
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
(criteria: force on FCP < 1.0E-02 eV)
End of BFGS Geometry Optimization
Final grand-energy = -49.5167231512 Ry
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
End final coordinates
FCP: Total Charge = 0.000000
FCP: Fermi Energy = -0.312388 Ry ( -4.250256 eV)
FCP: Target Level = -0.312443 Ry ( -4.251000 eV)
FCP: Force on FCP = -0.000055 Ry ( -0.000744 eV)
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc2_FCP_v00.save/
init_run : 0.56s CPU 0.60s WALL ( 1 calls)
electrons : 1.56s CPU 1.72s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.39s CPU 0.41s WALL ( 1 calls)
Called by electrons:
c_bands : 1.15s CPU 1.26s WALL ( 9 calls)
sum_band : 0.22s CPU 0.24s WALL ( 9 calls)
v_of_rho : 0.14s CPU 0.16s WALL ( 9 calls)
newd : 0.04s CPU 0.05s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 114 calls)
init_us_2:cp : 0.03s CPU 0.03s WALL ( 114 calls)
crmmdiagg : 0.39s CPU 0.42s WALL ( 30 calls)
wfcrot : 0.23s CPU 0.24s WALL ( 36 calls)
Called by *rmmdiagg:
h_psi : 0.88s CPU 0.94s WALL ( 209 calls)
s_psi : 0.02s CPU 0.02s WALL ( 209 calls)
g_psi : 0.00s CPU 0.00s WALL ( 66 calls)
Called by h_psi:
h_psi:calbec : 0.04s CPU 0.05s WALL ( 209 calls)
vloc_psi : 0.80s CPU 0.85s WALL ( 209 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 209 calls)
General routines
calbec : 0.06s CPU 0.06s WALL ( 263 calls)
fft : 0.20s CPU 0.21s WALL ( 100 calls)
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
fftw : 0.77s CPU 0.82s WALL ( 3780 calls)
Parallel routines
PWSCF : 2.18s CPU 2.45s WALL
This run was terminated on: 11:19:13 1Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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