Program PWSCF v.7.0 starts on 29Jul2022 at 9:40:20
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
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
Reading input from environ.in
================================================================================
Reading ENVIRON namelist
Skipping BOUNDARY namelist
Checking boundary derivatives
derivatives = chain ! SCCS default
Setting up vacuum environment (solvent mode = electronic)
env_static_permittivity = 1.0
env_optical_permittivity = 1.0
env_surface_tension = 0.0
env_pressure = 0.0
Reading ELECTROSTATIC namelist
Setting up electrostatic problem
problem = poisson
Checking PBC correction
================================================================================
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 9549 3809 949 701475 177509 22119
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
scf convergence threshold = 5.0E-07
mixing beta = 0.4000
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
Environ Module
==============
Please cite
O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012)
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E+00
Electrostatic Setup
-------------------
electrostatic problem to solve = poisson
numerical solver adopted = direct
type of auxiliary density adopted = none
type of core tool for poisson = fft
type of core tool for correction = 1d-analytic
celldm(1)= 20.000000 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 H read from file:
/home/Markus/qe-7.0/pseudo/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/home/Markus/qe-7.0/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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
H 1.00 1.00000 H ( 1.00)
O 6.00 16.00000 O ( 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 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.5895000 0.6025000 0.5750000 )
2 H tau( 2) = ( 0.6725000 0.5610000 0.5750000 )
3 H tau( 3) = ( 0.5280000 0.5330000 0.5750000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 O tau( 1) = ( 0.5895000 0.6025000 0.5750000 )
2 H tau( 2) = ( 0.6725000 0.5610000 0.5750000 )
3 H tau( 3) = ( 0.5280000 0.5330000 0.5750000 )
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: 701475 G-vectors FFT dimensions: ( 120, 120, 120)
Smooth grid: 177509 G-vectors FFT dimensions: ( 72, 72, 72)
Dynamical RAM for wfc: 1.35 MB
Dynamical RAM for wfc (w. buffer): 1.35 MB
Dynamical RAM for str. fact: 21.41 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 4.06 MB
Dynamical RAM for qrad: 0.79 MB
Dynamical RAM for rho,v,vnew: 71.66 MB
Dynamical RAM for rhoin: 23.89 MB
Dynamical RAM for rho*nmix: 171.26 MB
Dynamical RAM for G-vectors: 41.49 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for wfcinit/wfcrot: 4.07 MB
Dynamical RAM for addusdens: 481.66 MB
Dynamical RAM for addusforce: 508.43 MB
Estimated static dynamical RAM per process > 262.69 MB
Estimated max dynamical RAM per process > 942.38 MB
Initial potential from superposition of free atoms
starting charge 7.8076, renormalised to 8.0000
negative rho (up, down): 7.936E-04 0.000E+00
Starting wfcs are 6 randomized atomic wfcs
total cpu time spent up to now is 6.5 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 4.640E-04 0.000E+00
total cpu time spent up to now is 9.8 secs
total energy = -34.21986745 Ry
estimated scf accuracy < 0.67783981 Ry
electrostatic embedding = 0.00000000 Ry
correction to one-el term = -0.00000000 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 8.47E-03, avg # of iterations = 3.8
negative rho (up, down): 2.931E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 13.5 secs
total energy = -34.27778002 Ry
estimated scf accuracy < 0.09826032 Ry
electrostatic embedding = 0.00000000 Ry
correction to one-el term = -0.00000000 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.23E-03, avg # of iterations = 3.0
negative rho (up, down): 1.275E-03 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 17.2 secs
total energy = -34.26476100 Ry
estimated scf accuracy < 0.02877260 Ry
electrostatic embedding = 0.00015341 Ry
correction to one-el term = 0.09307414 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 3.60E-04, avg # of iterations = 3.2
negative rho (up, down): 5.527E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 20.8 secs
total energy = -34.26761360 Ry
estimated scf accuracy < 0.00097576 Ry
electrostatic embedding = 0.00021894 Ry
correction to one-el term = 0.04945337 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.22E-05, avg # of iterations = 4.2
negative rho (up, down): 7.557E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 24.4 secs
total energy = -34.26801115 Ry
estimated scf accuracy < 0.00026113 Ry
electrostatic embedding = 0.00025036 Ry
correction to one-el term = 0.05058750 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 3.26E-06, avg # of iterations = 4.0
negative rho (up, down): 4.488E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 28.1 secs
total energy = -34.26804412 Ry
estimated scf accuracy < 0.00003178 Ry
electrostatic embedding = 0.00027229 Ry
correction to one-el term = 0.04628011 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 3.97E-07, avg # of iterations = 4.0
negative rho (up, down): 3.066E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 31.7 secs
total energy = -34.26804648 Ry
estimated scf accuracy < 0.00000793 Ry
electrostatic embedding = 0.00027230 Ry
correction to one-el term = 0.04623841 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 9.91E-08, avg # of iterations = 3.8
negative rho (up, down): 2.381E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 35.6 secs
total energy = -34.26804794 Ry
estimated scf accuracy < 0.00000074 Ry
electrostatic embedding = 0.00027665 Ry
correction to one-el term = 0.04620296 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 9.25E-09, avg # of iterations = 3.2
negative rho (up, down): 2.138E-04 0.000E+00
the potential shift due to the Gaussian-smeared nuclei is -0.0214 ev
total cpu time spent up to now is 38.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev):
-25.1676 -13.0416 -9.1892 -7.1817
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -7.1817
! total energy = -34.26804807 Ry
estimated scf accuracy < 0.00000022 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.82469051 Ry
hartree contribution = 33.33858213 Ry
xc contribution = -8.38577451 Ry
ewald contribution = 4.55735774 Ry
electrostatic embedding = 0.00027625 Ry
correction to one-el term = 0.04620082 Ry
WARNING: you are using the parabolic pbc correction;
the potential shift above must be added to
band and Fermi energies.
convergence has been achieved in 9 iterations
The global environment contribution to forces
atom 1 type 2 force = -0.00086808 0.00448053 -0.00000000
atom 2 type 1 force = -0.00014468 0.00074676 -0.00000000
atom 3 type 1 force = -0.00014468 0.00074676 -0.00000000
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00280842 -0.01472934 -0.00000007
atom 2 type 1 force = -0.01390186 0.00492288 0.00000003
atom 3 type 1 force = 0.01109344 0.00980646 0.00000004
The non-local contrib. to forces
atom 1 type 2 force = 0.47525650 -2.45242301 -0.00000007
atom 2 type 1 force = -0.17603246 0.07923898 -0.00000000
atom 3 type 1 force = 0.13366946 0.13922212 0.00000000
The ionic contribution to forces
atom 1 type 2 force = -0.80474894 4.15284562 0.00000000
atom 2 type 1 force = 3.32883149 -1.50955609 0.00000000
atom 3 type 1 force = -2.52408255 -2.64328953 0.00000000
The local contribution to forces
atom 1 type 2 force = 0.33339548 -1.72063191 0.00000056
atom 2 type 1 force = -3.16659667 1.43466269 0.00000002
atom 3 type 1 force = 2.40169070 2.51331106 0.00000002
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = -0.00023003 0.00118768 -0.00000058
atom 2 type 1 force = 0.00003695 0.00001879 -0.00000000
atom 3 type 1 force = -0.00004298 0.00000430 -0.00000001
Total force = 0.025721 Total SCF correction = 0.001211
BFGS Geometry Optimization
Energy error = 0.0E+00 Ry
Gradient error = 1.5E-02 Ry/Bohr
number of scf cycles = 1
number of bfgs steps = 0
energy new = -34.2680480676 Ry
new trust radius = 0.0149946843 bohr
new conv_thr = 0.0000005000 Ry
ATOMIC_POSITIONS (bohr)
O 11.7928084188 12.0352706639 11.4999999296
H 13.4360981370 11.2249228762 11.5000000341
H 10.5710934441 10.6698064598 11.5000000363
Writing config-only to output data dir /home/Markus/qe-7.0/Environ/examples/Eigenversuch_H2O/SCCS/vacuum/h2o_vacuum_direct.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 8.714E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 45.0 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-06, avg # of iterations = 4.8
negative rho (up, down): 5.672E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 49.6 secs
total energy = -34.26802185 Ry
estimated scf accuracy < 0.00064989 Ry
electrostatic embedding = 0.00027411 Ry
correction to one-el term = 0.04626418 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 8.12E-06, avg # of iterations = 4.0
negative rho (up, down): 4.169E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 53.7 secs
total energy = -34.26815160 Ry
estimated scf accuracy < 0.00004117 Ry
electrostatic embedding = 0.00027636 Ry
correction to one-el term = 0.04594441 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 5.15E-07, avg # of iterations = 3.8
negative rho (up, down): 2.736E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 57.9 secs
total energy = -34.26815738 Ry
estimated scf accuracy < 0.00000757 Ry
electrostatic embedding = 0.00027386 Ry
correction to one-el term = 0.04603195 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 9.46E-08, avg # of iterations = 3.8
negative rho (up, down): 2.154E-04 0.000E+00
the potential shift due to the Gaussian-smeared nuclei is -0.0214 ev
total cpu time spent up to now is 61.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev):
-25.2889 -13.1840 -9.1722 -7.2016
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -7.2016
! total energy = -34.26815840 Ry
estimated scf accuracy < 0.00000037 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.10968956 Ry
hartree contribution = 33.47295499 Ry
xc contribution = -8.40818276 Ry
ewald contribution = 4.73042846 Ry
electrostatic embedding = 0.00027203 Ry
correction to one-el term = 0.04605843 Ry
WARNING: you are using the parabolic pbc correction;
the potential shift above must be added to
band and Fermi energies.
convergence has been achieved in 4 iterations
The global environment contribution to forces
atom 1 type 2 force = -0.00086149 0.00444614 -0.00000002
atom 2 type 1 force = -0.00014358 0.00074102 -0.00000000
atom 3 type 1 force = -0.00014358 0.00074102 -0.00000000
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00245491 0.01329655 -0.00000000
atom 2 type 1 force = 0.00723045 -0.00546256 0.00000000
atom 3 type 1 force = -0.00477554 -0.00783399 0.00000000
The non-local contrib. to forces
atom 1 type 2 force = 0.47469789 -2.44870161 0.00000026
atom 2 type 1 force = -0.18367743 0.08147952 -0.00000001
atom 3 type 1 force = 0.13994894 0.14418980 -0.00000001
The ionic contribution to forces
atom 1 type 2 force = -0.81962398 4.23132110 -0.00000041
atom 2 type 1 force = 3.42286627 -1.53182669 0.00000020
atom 3 type 1 force = -2.60324228 -2.69949441 0.00000021
The local contribution to forces
atom 1 type 2 force = 0.34328845 -1.77318163 0.00000018
atom 2 type 1 force = -3.23163134 1.44407522 -0.00000019
atom 3 type 1 force = 2.45864282 2.54662298 -0.00000019
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = 0.00012606 -0.00066619 -0.00000001
atom 2 type 1 force = -0.00010163 -0.00001036 -0.00000000
atom 3 type 1 force = 0.00010039 0.00002788 -0.00000000
Total force = 0.018685 Total SCF correction = 0.000694
Energy error = 1.1E-04 Ry
Gradient error = 1.3E-02 Ry/Bohr
number of scf cycles = 2
number of bfgs steps = 1
energy old = -34.2680480676 Ry
energy new = -34.2681584009 Ry
CASE: energy _new < energy _old
new trust radius = 0.0077445963 bohr
new conv_thr = 0.0000000055 Ry
ATOMIC_POSITIONS (bohr)
O 11.7914036447 12.0428867903 11.4999999281
H 13.4401487351 11.2217765670 11.5000000349
H 10.5684476202 10.6653366427 11.5000000370
Writing config-only to output data dir /home/Markus/qe-7.0/Environ/examples/Eigenversuch_H2O/SCCS/vacuum/h2o_vacuum_direct.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.756E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 67.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-06, avg # of iterations = 4.2
negative rho (up, down): 2.331E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 71.6 secs
total energy = -34.26823495 Ry
estimated scf accuracy < 0.00010273 Ry
electrostatic embedding = 0.00027313 Ry
correction to one-el term = 0.04604784 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.28E-06, avg # of iterations = 4.0
negative rho (up, down): 2.170E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 75.2 secs
total energy = -34.26825668 Ry
estimated scf accuracy < 0.00000775 Ry
electrostatic embedding = 0.00027244 Ry
correction to one-el term = 0.04617804 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 9.69E-08, avg # of iterations = 4.0
negative rho (up, down): 2.172E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 78.9 secs
total energy = -34.26825802 Ry
estimated scf accuracy < 0.00000134 Ry
electrostatic embedding = 0.00027362 Ry
correction to one-el term = 0.04614127 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.67E-08, avg # of iterations = 4.0
negative rho (up, down): 2.144E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 82.5 secs
total energy = -34.26825822 Ry
estimated scf accuracy < 0.00000009 Ry
electrostatic embedding = 0.00027463 Ry
correction to one-el term = 0.04613203 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.07E-09, avg # of iterations = 3.2
negative rho (up, down): 2.162E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 86.1 secs
total energy = -34.26825823 Ry
estimated scf accuracy < 0.00000001 Ry
electrostatic embedding = 0.00027455 Ry
correction to one-el term = 0.04612619 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.35E-10, avg # of iterations = 4.0
negative rho (up, down): 2.148E-04 0.000E+00
the potential shift due to the Gaussian-smeared nuclei is -0.0214 ev
total cpu time spent up to now is 89.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev):
-25.2431 -13.1167 -9.1889 -7.1951
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -7.1951
! total energy = -34.26825822 Ry
estimated scf accuracy < 2.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.99322409 Ry
hartree contribution = 33.41788290 Ry
xc contribution = -8.39899961 Ry
ewald contribution = 4.65968659 Ry
electrostatic embedding = 0.00027455 Ry
correction to one-el term = 0.04612144 Ry
WARNING: you are using the parabolic pbc correction;
the potential shift above must be added to
band and Fermi energies.
convergence has been achieved in 6 iterations
The global environment contribution to forces
atom 1 type 2 force = -0.00086528 0.00446676 -0.00000001
atom 2 type 1 force = -0.00014421 0.00074446 -0.00000000
atom 3 type 1 force = -0.00014421 0.00074446 -0.00000000
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00023175 0.00086015 0.00000000
atom 2 type 1 force = -0.00120708 -0.00072527 -0.00000000
atom 3 type 1 force = 0.00143882 -0.00013488 -0.00000000
The non-local contrib. to forces
atom 1 type 2 force = 0.47547910 -2.45328913 0.00000025
atom 2 type 1 force = -0.18035619 0.08092643 -0.00000001
atom 3 type 1 force = 0.13704271 0.14238450 -0.00000001
The ionic contribution to forces
atom 1 type 2 force = -0.81549926 4.20778864 -0.00000041
atom 2 type 1 force = 3.38201153 -1.52787467 0.00000020
atom 3 type 1 force = -2.56651226 -2.67991397 0.00000021
The local contribution to forces
atom 1 type 2 force = 0.34071331 -1.75815367 0.00000017
atom 2 type 1 force = -3.20265994 1.44547211 -0.00000019
atom 3 type 1 force = 2.43109683 2.53664080 -0.00000020
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = -0.00000987 0.00004719 0.00000000
atom 2 type 1 force = -0.00000853 0.00000604 -0.00000000
atom 3 type 1 force = 0.00000550 0.00000897 0.00000000
Total force = 0.002206 Total SCF correction = 0.000050
Energy error = 1.0E-04 Ry
Gradient error = 1.4E-03 Ry/Bohr
number of scf cycles = 3
number of bfgs steps = 2
energy old = -34.2681584009 Ry
energy new = -34.2682582213 Ry
CASE: energy _new < energy _old
new trust radius = 0.0014562577 bohr
new conv_thr = 0.0000000050 Ry
ATOMIC_POSITIONS (bohr)
O 11.7911327175 12.0439623550 11.4999999282
H 13.4389845577 11.2209483105 11.5000000348
H 10.5698827248 10.6650893345 11.5000000370
Writing config-only to output data dir /home/Markus/qe-7.0/Environ/examples/Eigenversuch_H2O/SCCS/vacuum/h2o_vacuum_direct.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.419E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 94.8 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-06, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 2.52E-09, avg # of iterations = 3.2
negative rho (up, down): 2.281E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 99.6 secs
total energy = -34.26826251 Ry
estimated scf accuracy < 0.00000022 Ry
electrostatic embedding = 0.00027461 Ry
correction to one-el term = 0.04612208 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 2.75E-09, avg # of iterations = 3.0
negative rho (up, down): 2.191E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 104.4 secs
total energy = -34.26826252 Ry
estimated scf accuracy < 0.00000005 Ry
electrostatic embedding = 0.00027484 Ry
correction to one-el term = 0.04612117 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 6.77E-10, avg # of iterations = 3.0
negative rho (up, down): 2.158E-04 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 108.4 secs
total energy = -34.26826252 Ry
estimated scf accuracy < 5.5E-09 Ry
electrostatic embedding = 0.00027503 Ry
correction to one-el term = 0.04612343 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.40
CG style diagonalization
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 6.84E-11, avg # of iterations = 3.2
negative rho (up, down): 2.149E-04 0.000E+00
the potential shift due to the Gaussian-smeared nuclei is -0.0214 ev
total cpu time spent up to now is 111.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev):
-25.2461 -13.1107 -9.1957 -7.1961
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): -7.1961
! total energy = -34.26826252 Ry
estimated scf accuracy < 3.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -63.99463109 Ry
hartree contribution = 33.41844727 Ry
xc contribution = -8.39910302 Ry
ewald contribution = 4.66062408 Ry
electrostatic embedding = 0.00027512 Ry
correction to one-el term = 0.04612512 Ry
WARNING: you are using the parabolic pbc correction;
the potential shift above must be added to
band and Fermi energies.
convergence has been achieved in 4 iterations
The global environment contribution to forces
atom 1 type 2 force = -0.00086645 0.00447130 -0.00000001
atom 2 type 1 force = -0.00014441 0.00074522 -0.00000000
atom 3 type 1 force = -0.00014441 0.00074522 -0.00000000
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00000980 0.00053331 0.00000000
atom 2 type 1 force = -0.00095370 -0.00042786 -0.00000000
atom 3 type 1 force = 0.00096350 -0.00010545 -0.00000000
The non-local contrib. to forces
atom 1 type 2 force = 0.47579479 -2.45507808 0.00000025
atom 2 type 1 force = -0.18022170 0.08116806 -0.00000001
atom 3 type 1 force = 0.13686631 0.14260956 -0.00000001
The ionic contribution to forces
atom 1 type 2 force = -0.81625214 4.21444658 -0.00000041
atom 2 type 1 force = 3.38046564 -1.53131366 0.00000020
atom 3 type 1 force = -2.56421350 -2.68313292 0.00000021
The local contribution to forces
atom 1 type 2 force = 0.34137013 -1.76327252 0.00000017
atom 2 type 1 force = -3.20100645 1.44897783 -0.00000019
atom 3 type 1 force = 2.42849850 2.53967671 -0.00000020
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = -0.00001173 -0.00002742 0.00000000
atom 2 type 1 force = -0.00000239 0.00000126 0.00000000
atom 3 type 1 force = 0.00000099 0.00000254 -0.00000000
Total force = 0.001522 Total SCF correction = 0.000030
Energy error = 4.3E-06 Ry
Gradient error = 9.6E-04 Ry/Bohr
bfgs converged in 4 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -34.2682625217 Ry
File /home/Markus/qe-7.0/Environ/examples/Eigenversuch_H2O/SCCS/vacuum/h2o_vacuum_direct.bfgs deleted, as requested
Begin final coordinates
ATOMIC_POSITIONS (bohr)
O 11.7911327175 12.0439623550 11.4999999282
H 13.4389845577 11.2209483105 11.5000000348
H 10.5698827248 10.6650893345 11.5000000370
End final coordinates
Writing all to output data dir /home/Markus/qe-7.0/Environ/examples/Eigenversuch_H2O/SCCS/vacuum/h2o_vacuum_direct.save/
init_run : 5.58s CPU 6.32s WALL ( 1 calls)
electrons : 62.31s CPU 87.15s WALL ( 4 calls)
update_pot : 2.95s CPU 3.94s WALL ( 3 calls)
forces : 6.23s CPU 8.06s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.51s CPU 0.52s WALL ( 1 calls)
wfcinit:atom : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit:wfcr : 0.50s CPU 0.50s WALL ( 1 calls)
potinit : 1.52s CPU 1.85s WALL ( 1 calls)
hinit0 : 2.59s CPU 2.71s WALL ( 1 calls)
Called by electrons:
c_bands : 4.97s CPU 5.04s WALL ( 24 calls)
sum_band : 17.13s CPU 24.88s WALL ( 24 calls)
v_of_rho : 19.55s CPU 26.02s WALL ( 27 calls)
v_h : 1.31s CPU 2.04s WALL ( 27 calls)
v_xc : 18.24s CPU 23.99s WALL ( 27 calls)
newd : 12.34s CPU 20.03s WALL ( 27 calls)
mix_rho : 2.12s CPU 2.82s WALL ( 24 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.24s WALL ( 49 calls)
init_us_2:cp : 0.22s CPU 0.24s WALL ( 49 calls)
ccgdiagg : 3.88s CPU 3.92s WALL ( 24 calls)
wfcrot : 1.45s CPU 1.46s WALL ( 20 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 24 calls)
sum_band:loo : 0.76s CPU 0.75s WALL ( 24 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 24 calls)
sum_band:ini : 0.08s CPU 0.12s WALL ( 24 calls)
sum_band:cal : 0.05s CPU 0.05s WALL ( 24 calls)
sum_band:bec : 0.02s CPU 0.00s WALL ( 24 calls)
addusdens : 15.14s CPU 22.77s WALL ( 24 calls)
addusd:skk : 0.28s CPU 0.47s WALL ( 48 calls)
addusd:dgemm : 3.91s CPU 6.66s WALL ( 48 calls)
addusd:qvan2 : 8.28s CPU 8.42s WALL ( 48 calls)
Called by *cgdiagg:
h_psi : 4.46s CPU 4.59s WALL ( 293 calls)
s_psi : 0.31s CPU 0.26s WALL ( 566 calls)
Called by h_psi:
h_psi:calbec : 0.24s CPU 0.22s WALL ( 293 calls)
vloc_psi : 4.11s CPU 4.18s WALL ( 293 calls)
add_vuspsi : 0.08s CPU 0.16s WALL ( 293 calls)
hs_1psi : 3.30s CPU 3.35s WALL ( 273 calls)
s_1psi : 0.26s CPU 0.28s WALL ( 273 calls)
General routines
calbec : 0.44s CPU 0.46s WALL ( 606 calls)
fft : 11.99s CPU 12.01s WALL ( 355 calls)
ffts : 0.68s CPU 0.78s WALL ( 51 calls)
fftw : 3.85s CPU 3.95s WALL ( 806 calls)
interpolate : 1.74s CPU 2.31s WALL ( 27 calls)
Environ routines
PWSCF : 1m23.27s CPU 1m53.73s WALL
This run was terminated on: 9:42:13 29Jul2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=