[Pw_forum] problem with final scf calculation with vc-relax
Leonid Kahle
leonid.kahle at epfl.ch
Sat Oct 14 09:04:59 CEST 2017
Dear developers,
There are frequent problems with the "final scf" after the convergence
of a vc-relaxation with the recalculated G-vectors.
In this case, the volume grows during the vc-relax by 3.5%, and
G-vectors are assigned from
sticks: dense smooth PW G-vecs: dense smooth PW
Min 77 38 11 1889 668 114
Max 78 39 12 1891 671 118
Sum 1393 685 211 34015 12039 2085
to:
sticks: dense smooth PW G-vecs: dense smooth PW
Min 78 38 11 1973 689 115
Max 79 39 12 1977 693 120
Sum 1417 701 211 35557 12429 2109
for the final scf. The final scf-calculation crashes with the following
error:
Error in routine ggen (78):
smooth g-vectors missing !
Before I get told about strange input:
- The input is 2 atoms (LiI) in a reasonable cell (and the vc-relax
goes fine)
- 10x10x10 kpoints, dense enough for an insulator
Furthermore, this is QE6.0 compiled with Intel. I run on 18 cores on a
Cray XC40, with no command line switches.
If I'm doing something wrong, please let me know.
But regardless, I would be happy to see the final scf in a vc-relax
being optional. As said, this is happening frequently for all kinds of
systems.
I've attached input, submission script, and a (shortened for size
limitations) output file for this mentioned case.
Thanks a lot and best regards,
Leonid Kahle
--
Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)
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&CONTROL
calculation = 'vc-relax'
forc_conv_thr = 1.0000000000d-06
max_seconds = 41040
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
restart_mode = 'from_scratch'
verbosity = 'high'
/
&SYSTEM
ecutrho = 320
ecutwfc = 40
ibrav = 0
nat = 2
ntyp = 2
/
&ELECTRONS
conv_thr = 2.0000000000d-13
diagonalization = 'cg'
electron_maxstep = 250
mixing_beta = 5.0000000000d-01
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
I 126.90447 I.pbe-n-kjpaw_psl.0.2.UPF
Li 6.941 li_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Li -0.1060843391 0.1252198426 -0.1297082643
I 2.8682092421 -3.1071500893 -2.8862875975
K_POINTS automatic
10 10 10 0 0 0
CELL_PARAMETERS angstrom
0.0000000000 -2.9650000000 -2.9650000000
2.9650000000 0.0000000000 -2.9650000000
2.9650000000 -2.9650000000 0.0000000000
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Program PWSCF v.6.0 (svn rev. 13079) starts on 13Oct2017 at 10:40:27
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
Parallel version (MPI & OpenMP), running on 18 processor cores
Number of MPI processes: 18
Threads/MPI process: 1
R & G space division: proc/nbgrp/npool/nimage = 18
Reading input from aiida.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
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: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 77 38 11 1889 668 114
Max 78 39 12 1891 671 118
Sum 1393 685 211 34015 12039 2085
bravais-lattice index = 0
lattice parameter (alat) = 7.9239 a.u.
unit-cell volume = 351.8039 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 5
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 2.0E-13
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 7.923892 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) = ( 0.000000 -0.707107 -0.707107 )
a(2) = ( 0.707107 0.000000 -0.707107 )
a(3) = ( 0.707107 -0.707107 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.707107 -0.707107 -0.707107 )
b(2) = ( 0.707107 0.707107 -0.707107 )
b(3) = ( 0.707107 -0.707107 0.707107 )
PseudoPot. # 1 for I read from file:
./pseudo/I.pbe-n-kjpaw_psl.0.2.UPF
MD5 check sum: 1465fdc0b32fa591eb8ea950ee934d27
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1247 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 Li read from file:
./pseudo/li_pbe_v1.4.uspp.F.UPF
MD5 check sum: e912e257baa3777c20ea3d68f190483c
Pseudo is Ultrasoft, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 751 points, 5 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
atomic species valence mass pseudopotential
I 7.00 126.90447 I( 1.00)
Li 3.00 6.94100 Li( 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 Li tau( 1) = ( -0.0252995 0.0298630 -0.0309334 )
2 I tau( 2) = ( 0.6840237 -0.7410074 -0.6883351 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0186463 0.0251001 -0.0608790 )
2 I tau( 2) = ( 0.5270200 0.4464328 0.5209227 )
number of k points= 504
Dense grid: 34015 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 12039 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 4.41Mb
Estimated total allocated dynamical RAM > 79.46Mb
Initial potential from superposition of free atoms
starting charge 9.54918, renormalised to 10.00000
Starting wfc are 9 randomized atomic wfcs
Checking if some PAW data can be deallocated...
node 0, deallocated PAW data for type: 1
node 1, deallocated PAW data for type: 1
node 2, deallocated PAW data for type: 1
node 3, deallocated PAW data for type: 1
node 4, deallocated PAW data for type: 1
node 5, deallocated PAW data for type: 1
node 6, deallocated PAW data for type: 1
node 7, deallocated PAW data for type: 1
node 8, deallocated PAW data for type: 1
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 2.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
ethr = 1.59E-04, avg # of iterations = 3.4
total cpu time spent up to now is 4.6 secs
total energy = -393.55912410 Ry
Harris-Foulkes estimate = -393.56814795 Ry
estimated scf accuracy < 0.01715646 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.72E-04, avg # of iterations = 3.0
total cpu time spent up to now is 6.3 secs
total energy = -393.55752159 Ry
Harris-Foulkes estimate = -393.55966030 Ry
estimated scf accuracy < 0.00323955 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.24E-05, avg # of iterations = 3.6
total cpu time spent up to now is 8.1 secs
total energy = -393.55800198 Ry
Harris-Foulkes estimate = -393.55801358 Ry
estimated scf accuracy < 0.00007218 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 7.22E-07, avg # of iterations = 5.0
total cpu time spent up to now is 10.5 secs
total energy = -393.55807486 Ry
Harris-Foulkes estimate = -393.55810001 Ry
estimated scf accuracy < 0.00004126 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 4.13E-07, avg # of iterations = 3.6
total cpu time spent up to now is 12.2 secs
total energy = -393.55807915 Ry
Harris-Foulkes estimate = -393.55807957 Ry
estimated scf accuracy < 0.00000169 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.69E-08, avg # of iterations = 5.3
total cpu time spent up to now is 14.6 secs
total energy = -393.55808091 Ry
Harris-Foulkes estimate = -393.55808101 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.50E-09, avg # of iterations = 3.9
total cpu time spent up to now is 16.5 secs
total energy = -393.55808091 Ry
Harris-Foulkes estimate = -393.55808102 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.09E-09, avg # of iterations = 4.2
total cpu time spent up to now is 18.4 secs
total energy = -393.55808094 Ry
Harris-Foulkes estimate = -393.55808100 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 9.29E-10, avg # of iterations = 4.1
total cpu time spent up to now is 20.3 secs
total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.82E-11, avg # of iterations = 6.1
total cpu time spent up to now is 23.1 secs
total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 3.3E-10 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.31E-12, avg # of iterations = 4.7
total cpu time spent up to now is 25.3 secs
total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.31E-12, avg # of iterations = 4.5
total cpu time spent up to now is 27.4 secs
total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.15E-13, avg # of iterations = 5.1
total cpu time spent up to now is 29.7 secs
total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 3.3E-12 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.1
total cpu time spent up to now is 31.6 secs
total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 3.8E-13 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.1
total cpu time spent up to now is 33.1 secs
End of self-consistent calculation
highest occupied level (ev): 2.9027
! total energy = -393.55808097 Ry
Harris-Foulkes estimate = -393.55808097 Ry
estimated scf accuracy < 8.7E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -5.63595650 Ry
hartree contribution = 5.54168012 Ry
xc contribution = -45.22288657 Ry
ewald contribution = -27.71253023 Ry
one-center paw contrib. = -320.52838779 Ry
convergence has been achieved in 15 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00011757 -0.00775289 0.00463751
atom 2 type 1 force = -0.00011757 0.00775289 -0.00463751
The non-local contrib. to forces
atom 1 type 2 force = 0.00113296 -0.03692678 0.02742716
atom 2 type 1 force = 0.00066742 -0.02038697 0.01552761
The ionic contribution to forces
atom 1 type 2 force = 0.00770239 -0.25369488 0.18766964
atom 2 type 1 force = -0.00770239 0.25369488 -0.18766964
The local contribution to forces
atom 1 type 2 force = -0.00871788 0.28286884 -0.21045922
atom 2 type 1 force = 0.00694023 -0.22533461 0.16761222
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002292 -0.00022052 -0.00010751
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
The SCF correction term to forces
atom 1 type 2 force = -0.00000000 -0.00000002 0.00000002
atom 2 type 1 force = -0.00000001 0.00000014 -0.00000010
Total force = 0.012777 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 16.64
0.00005248 0.00000026 -0.00000014 7.72 0.04 -0.02
0.00000026 0.00016730 0.00000813 0.04 24.61 1.20
-0.00000014 0.00000813 0.00011948 -0.02 1.20 17.58
kinetic stress (kbar) 2674.84 -0.24 0.19
-0.24 2676.62 -5.30
0.19 -5.30 2675.74
local stress (kbar) 3187.94 -7.35 5.63
-7.35 2969.29 -169.37
5.63 -169.37 3055.32
nonloc. stress (kbar) -1131.67 -0.03 0.02
-0.03 -1134.52 -0.69
0.02 -0.69 -1133.36
hartree stress (kbar) 740.62 2.37 -1.82
2.37 799.89 54.35
-1.82 54.35 776.72
exc-cor stress (kbar) 13771.05 0.02 -0.01
0.02 13771.79 0.37
-0.01 0.37 13771.49
corecor stress (kbar) -15277.43 -0.01 0.00
-0.01 -15278.51 -0.17
0.00 -0.17 -15278.07
ewald stress (kbar) -3957.62 5.28 -4.03
5.28 -3779.96 122.00
-4.03 122.00 -3850.27
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -393.5580809705 Ry
new trust radius = 0.0157083062 bohr
new conv_thr = 2.0E-13 Ry
new unit-cell volume = 354.79546 a.u.^3 ( 52.57526 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000008570 -2.978003507 -2.974458750
2.968900769 -0.000583200 -2.973866981
2.968870995 -2.977381964 -0.000612974
ATOMIC_POSITIONS (angstrom)
Li -0.106159990 0.121597227 -0.127609320
I 2.871900385 -3.116594293 -2.898010932
Writing output data file aiida.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.08052, renormalised to 10.00000
total cpu time spent up to now is 39.3 secs
per-process dynamical memory: 3.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 5.7
total cpu time spent up to now is 41.8 secs
total energy = -393.55839423 Ry
Harris-Foulkes estimate = -393.56850702 Ry
estimated scf accuracy < 0.00012491 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.25E-06, avg # of iterations = 4.1
total cpu time spent up to now is 43.9 secs
total energy = -393.55858863 Ry
Harris-Foulkes estimate = -393.55861409 Ry
estimated scf accuracy < 0.00007965 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 7.97E-07, avg # of iterations = 3.9
total cpu time spent up to now is 45.8 secs
total energy = -393.55860501 Ry
Harris-Foulkes estimate = -393.55860936 Ry
estimated scf accuracy < 0.00002501 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.50E-07, avg # of iterations = 3.2
total cpu time spent up to now is 47.5 secs
total energy = -393.55859886 Ry
Harris-Foulkes estimate = -393.55860692 Ry
estimated scf accuracy < 0.00001650 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.65E-07, avg # of iterations = 3.7
total cpu time spent up to now is 49.3 secs
total energy = -393.55860121 Ry
Harris-Foulkes estimate = -393.55860127 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.33E-09, avg # of iterations = 4.5
total cpu time spent up to now is 51.5 secs
total energy = -393.55860164 Ry
Harris-Foulkes estimate = -393.55860162 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.42E-10, avg # of iterations = 4.2
total cpu time spent up to now is 53.5 secs
total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860165 Ry
estimated scf accuracy < 9.6E-09 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 9.57E-11, avg # of iterations = 4.2
total cpu time spent up to now is 55.6 secs
total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860166 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.72E-11, avg # of iterations = 4.0
total cpu time spent up to now is 57.5 secs
total energy = -393.55860166 Ry
Harris-Foulkes estimate = -393.55860166 Ry
estimated scf accuracy < 5.1E-10 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.05E-12, avg # of iterations = 4.1
total cpu time spent up to now is 59.6 secs
total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860166 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.06E-12, avg # of iterations = 3.7
total cpu time spent up to now is 61.4 secs
total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860165 Ry
estimated scf accuracy < 7.6E-11 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 7.60E-13, avg # of iterations = 3.6
total cpu time spent up to now is 63.2 secs
total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860165 Ry
estimated scf accuracy < 4.0E-12 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.8
total cpu time spent up to now is 65.8 secs
total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860166 Ry
estimated scf accuracy < 5.9E-12 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.6
total cpu time spent up to now is 67.6 secs
End of self-consistent calculation
highest occupied level (ev): 2.8226
! total energy = -393.55860165 Ry
Harris-Foulkes estimate = -393.55860165 Ry
estimated scf accuracy < 1.2E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -5.73714710 Ry
hartree contribution = 5.56570774 Ry
xc contribution = -45.21827707 Ry
ewald contribution = -27.64064920 Ry
one-center paw contrib. = -320.52823603 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00011756 -0.00676483 0.00424461
atom 2 type 1 force = -0.00011756 0.00676483 -0.00424461
The non-local contrib. to forces
atom 1 type 2 force = 0.00113572 -0.03539119 0.02678297
atom 2 type 1 force = 0.00066583 -0.01960723 0.01515713
The ionic contribution to forces
atom 1 type 2 force = 0.00770331 -0.24161136 0.18241431
atom 2 type 1 force = -0.00770331 0.24161136 -0.18241431
The local contribution to forces
atom 1 type 2 force = -0.00872154 0.27023809 -0.20495282
atom 2 type 1 force = 0.00694284 -0.21517166 0.16317875
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002298 -0.00006739 -0.00016624
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
The SCF correction term to forces
atom 1 type 2 force = 0.00000000 -0.00000007 0.00000006
atom 2 type 1 force = -0.00000000 0.00000004 -0.00000003
Total force = 0.011295 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 14.01
0.00004263 0.00000019 -0.00000011 6.27 0.03 -0.02
0.00000019 0.00014116 0.00000602 0.03 20.77 0.89
-0.00000011 0.00000602 0.00010184 -0.02 0.89 14.98
kinetic stress (kbar) 2649.68 -0.23 0.18
-0.23 2651.83 -5.12
0.18 -5.12 2650.89
local stress (kbar) 3122.59 -6.98 5.40
-6.98 2951.96 -158.53
5.40 -158.53 3016.76
nonloc. stress (kbar) -1121.77 -0.03 0.02
-0.03 -1124.17 -0.62
0.02 -0.62 -1123.23
hartree stress (kbar) 744.70 2.25 -1.74
2.25 790.02 51.02
-1.74 51.02 772.93
exc-cor stress (kbar) 13655.44 0.01 -0.01
0.01 13656.05 0.34
-0.01 0.34 13655.81
corecor stress (kbar) -15148.55 -0.01 0.00
-0.01 -15149.47 -0.15
0.00 -0.15 -15149.11
ewald stress (kbar) -3895.82 5.00 -3.86
5.00 -3755.45 113.94
-3.86 113.94 -3809.07
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -393.5580809705 Ry
enthalpy new = -393.5586016550 Ry
CASE: enthalpy_new < enthalpy_old
WARNING: bfgs curvature condition failed, Theta= 0.931
new trust radius = 0.0172798824 bohr
new conv_thr = 1.0E-14 Ry
new unit-cell volume = 358.10075 a.u.^3 ( 53.06506 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000016590 -2.992235630 -2.984892387
2.973057192 -0.001151716 -2.983724017
2.972997559 -2.991007705 -0.001211409
ATOMIC_POSITIONS (angstrom)
Li -0.106227082 0.117435331 -0.125086333
I 2.875821391 -3.126734897 -2.911150426
Writing output data file aiida.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.08814, renormalised to 10.00000
total cpu time spent up to now is 77.2 secs
per-process dynamical memory: 3.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 5.8
total cpu time spent up to now is 79.9 secs
total energy = -393.55884085 Ry
Harris-Foulkes estimate = -393.56939487 Ry
estimated scf accuracy < 0.00015299 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.53E-06, avg # of iterations = 4.0
total cpu time spent up to now is 81.9 secs
total energy = -393.55907633 Ry
Harris-Foulkes estimate = -393.55910843 Ry
estimated scf accuracy < 0.00010076 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.01E-06, avg # of iterations = 3.9
total cpu time spent up to now is 83.8 secs
total energy = -393.55909588 Ry
Harris-Foulkes estimate = -393.55910205 Ry
estimated scf accuracy < 0.00003106 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.11E-07, avg # of iterations = 3.2
total cpu time spent up to now is 85.5 secs
total energy = -393.55908903 Ry
Harris-Foulkes estimate = -393.55909843 Ry
estimated scf accuracy < 0.00001889 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.89E-07, avg # of iterations = 3.8
total cpu time spent up to now is 87.3 secs
total energy = -393.55909216 Ry
Harris-Foulkes estimate = -393.55909216 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.23E-09, avg # of iterations = 4.7
total cpu time spent up to now is 89.6 secs
total energy = -393.55909264 Ry
Harris-Foulkes estimate = -393.55909262 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.55E-10, avg # of iterations = 3.9
total cpu time spent up to now is 91.6 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.10E-10, avg # of iterations = 4.3
total cpu time spent up to now is 93.7 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909266 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.31E-11, avg # of iterations = 4.1
total cpu time spent up to now is 95.7 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909266 Ry
estimated scf accuracy < 5.0E-10 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 4.96E-12, avg # of iterations = 4.0
total cpu time spent up to now is 97.6 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 1.9E-10 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.89E-12, avg # of iterations = 3.7
total cpu time spent up to now is 99.5 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 1.2E-10 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.22E-12, avg # of iterations = 3.2
total cpu time spent up to now is 101.4 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 2.6E-11 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.60E-13, avg # of iterations = 3.9
total cpu time spent up to now is 103.3 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 5.8E-13 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 105.3 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 5.8E-13 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 106.8 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 9.5E-14 Ry
iteration # 16 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 108.4 secs
total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 2.8E-14 Ry
iteration # 17 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 109.9 secs
End of self-consistent calculation
highest occupied level (ev): 2.7381
! total energy = -393.55909265 Ry
Harris-Foulkes estimate = -393.55909265 Ry
estimated scf accuracy < 1.2E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = -5.84791739 Ry
hartree contribution = 5.59225282 Ry
xc contribution = -45.21330675 Ry
ewald contribution = -27.56204685 Ry
one-center paw contrib. = -320.52807448 Ry
convergence has been achieved in 17 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00011701 -0.00576317 0.00381658
atom 2 type 1 force = -0.00011701 0.00576317 -0.00381658
The non-local contrib. to forces
atom 1 type 2 force = 0.00113595 -0.03369615 0.02601316
atom 2 type 1 force = 0.00066247 -0.01873555 0.01471659
The ionic contribution to forces
atom 1 type 2 force = 0.00768463 -0.22847867 0.17627166
atom 2 type 1 force = -0.00768463 0.22847867 -0.17627166
The local contribution to forces
atom 1 type 2 force = -0.00870357 0.25641193 -0.19846841
atom 2 type 1 force = 0.00692809 -0.20406290 0.15796589
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002295 0.00008315 -0.00022754
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
The SCF correction term to forces
atom 1 type 2 force = -0.00000000 -0.00000007 0.00000003
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.009777 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 11.25
0.00003215 0.00000013 -0.00000008 4.73 0.02 -0.01
0.00000013 0.00011412 0.00000399 0.02 16.79 0.59
-0.00000008 0.00000399 0.00008306 -0.01 0.59 12.22
kinetic stress (kbar) 2622.40 -0.22 0.17
-0.22 2625.03 -4.91
0.17 -4.91 2623.99
local stress (kbar) 3051.41 -6.56 5.13
-6.56 2933.13 -146.67
5.13 -146.67 2975.67
nonloc. stress (kbar) -1111.03 -0.02 0.02
-0.02 -1112.97 -0.55
0.02 -0.55 -1112.25
hartree stress (kbar) 749.30 2.12 -1.66
2.12 779.31 47.36
-1.66 47.36 768.64
exc-cor stress (kbar) 13529.95 0.01 -0.01
0.01 13530.40 0.31
-0.01 0.31 13530.24
corecor stress (kbar) -15008.65 -0.01 0.00
-0.01 -15009.42 -0.12
0.00 -0.12 -15009.13
ewald stress (kbar) -3828.65 4.69 -3.66
4.69 -3728.69 105.16
-3.66 105.16 -3764.94
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -393.5586016550 Ry
enthalpy new = -393.5590926547 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0259211145 bohr
new conv_thr = 9.8E-15 Ry
new unit-cell volume = 363.07156 a.u.^3 ( 53.80165 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000026492 -3.013466686 -3.000537498
2.978989146 -0.001886076 -2.998624524
2.978889605 -3.011454665 -0.001985996
ATOMIC_POSITIONS (angstrom)
Li -0.106295915 0.110829250 -0.120906091
I 2.881392532 -3.141466658 -2.931250103
Writing output data file aiida.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.13074, renormalised to 10.00000
total cpu time spent up to now is 122.9 secs
per-process dynamical memory: 3.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 6.3
total cpu time spent up to now is 125.8 secs
total energy = -393.55910756 Ry
Harris-Foulkes estimate = -393.57366513 Ry
estimated scf accuracy < 0.00034603 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.46E-06, avg # of iterations = 4.0
total cpu time spent up to now is 127.7 secs
total energy = -393.55963510 Ry
Harris-Foulkes estimate = -393.55970908 Ry
estimated scf accuracy < 0.00023254 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.33E-06, avg # of iterations = 3.9
total cpu time spent up to now is 129.7 secs
total energy = -393.55967701 Ry
Harris-Foulkes estimate = -393.55969555 Ry
estimated scf accuracy < 0.00007229 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 7.23E-07, avg # of iterations = 3.2
total cpu time spent up to now is 131.3 secs
total energy = -393.55966464 Ry
Harris-Foulkes estimate = -393.55968310 Ry
estimated scf accuracy < 0.00003571 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.57E-07, avg # of iterations = 3.8
total cpu time spent up to now is 133.2 secs
total energy = -393.55967196 Ry
Harris-Foulkes estimate = -393.55967192 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.09E-09, avg # of iterations = 5.3
total cpu time spent up to now is 135.7 secs
total energy = -393.55967330 Ry
Harris-Foulkes estimate = -393.55967329 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.44E-09, avg # of iterations = 3.5
total cpu time spent up to now is 137.6 secs
total energy = -393.55967331 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 6.82E-10, avg # of iterations = 3.4
total cpu time spent up to now is 139.4 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 9.7E-09 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 9.72E-11, avg # of iterations = 4.5
total cpu time spent up to now is 141.5 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.08E-11, avg # of iterations = 4.6
total cpu time spent up to now is 143.7 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 2.7E-10 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.73E-12, avg # of iterations = 4.2
total cpu time spent up to now is 145.8 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 5.8E-11 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.76E-13, avg # of iterations = 4.8
total cpu time spent up to now is 148.1 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.76E-13, avg # of iterations = 3.9
total cpu time spent up to now is 150.0 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.3E-12 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 152.0 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.5E-12 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.4
total cpu time spent up to now is 153.7 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 8.4E-13 Ry
iteration # 16 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 155.2 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.0E-13 Ry
iteration # 17 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 156.8 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 2.4E-13 Ry
iteration # 18 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 158.3 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.5E-13 Ry
iteration # 19 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 159.9 secs
total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 8.1E-14 Ry
iteration # 20 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 161.4 secs
End of self-consistent calculation
highest occupied level (ev): 2.6152
! total energy = -393.55967332 Ry
Harris-Foulkes estimate = -393.55967332 Ry
estimated scf accuracy < 1.6E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6.01259183 Ry
hartree contribution = 5.63220405 Ry
xc contribution = -45.20606912 Ry
ewald contribution = -27.44537357 Ry
one-center paw contrib. = -320.52784286 Ry
convergence has been achieved in 20 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00011515 -0.00441957 0.00319380
atom 2 type 1 force = -0.00011515 0.00441957 -0.00319380
The non-local contrib. to forces
atom 1 type 2 force = 0.00113053 -0.03113607 0.02474947
atom 2 type 1 force = 0.00065415 -0.01739983 0.01399675
The ionic contribution to forces
atom 1 type 2 force = 0.00761703 -0.20904277 0.16644701
atom 2 type 1 force = -0.00761703 0.20904277 -0.16644701
The local contribution to forces
atom 1 type 2 force = -0.00863232 0.23575928 -0.18800287
atom 2 type 1 force = 0.00687056 -0.18749824 0.14956732
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002276 0.00027488 -0.00031105
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
The SCF correction term to forces
atom 1 type 2 force = -0.00000000 -0.00000001 0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
Total force = 0.007713 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 7.36
0.00001712 0.00000005 -0.00000004 2.52 0.01 -0.01
0.00000005 0.00007679 0.00000145 0.01 11.30 0.21
-0.00000004 0.00000145 0.00005625 -0.01 0.21 8.27
kinetic stress (kbar) 2582.36 -0.21 0.16
-0.21 2585.87 -4.54
0.16 -4.54 2584.61
local stress (kbar) 2946.29 -5.91 4.70
-5.91 2905.68 -129.17
4.70 -129.17 2916.47
nonloc. stress (kbar) -1095.27 -0.02 0.02
-0.02 -1096.57 -0.45
0.02 -0.45 -1096.13
hartree stress (kbar) 756.40 1.92 -1.53
1.92 763.48 41.90
-1.53 41.90 762.11
exc-cor stress (kbar) 13345.51 0.01 -0.01
0.01 13345.73 0.27
-0.01 0.27 13345.66
corecor stress (kbar) -14803.06 -0.00 0.00
-0.00 -14803.63 -0.09
0.00 -0.09 -14803.43
ewald stress (kbar) -3729.71 4.22 -3.35
4.22 -3689.27 92.29
-3.35 92.29 -3701.02
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -393.5590926547 Ry
enthalpy new = -393.5596733217 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0388838482 bohr
new conv_thr = 1.2E-14 Ry
new unit-cell volume = 370.52797 a.u.^3 ( 54.90658 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000038180 -3.045122959 -3.023884099
2.987178942 -0.002796619 -3.021047581
2.987027782 -3.042137368 -0.002949378
ATOMIC_POSITIONS (angstrom)
Li -0.106333147 0.100116500 -0.113853839
I 2.889029062 -3.162572406 -2.962058217
Writing output data file aiida.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.19217, renormalised to 10.00000
total cpu time spent up to now is 175.2 secs
per-process dynamical memory: 3.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 178.4 secs
total energy = -393.55895733 Ry
Harris-Foulkes estimate = -393.57795162 Ry
estimated scf accuracy < 0.00077544 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 7.75E-06, avg # of iterations = 4.0
total cpu time spent up to now is 180.4 secs
total energy = -393.56013575 Ry
Harris-Foulkes estimate = -393.56030993 Ry
estimated scf accuracy < 0.00055004 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.50E-06, avg # of iterations = 3.8
total cpu time spent up to now is 182.3 secs
total energy = -393.56020710 Ry
Harris-Foulkes estimate = -393.56026419 Ry
estimated scf accuracy < 0.00017087 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.71E-06, avg # of iterations = 3.3
total cpu time spent up to now is 184.0 secs
total energy = -393.56019644 Ry
Harris-Foulkes estimate = -393.56022499 Ry
estimated scf accuracy < 0.00005556 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.56E-07, avg # of iterations = 3.8
total cpu time spent up to now is 185.9 secs
total energy = -393.56020915 Ry
Harris-Foulkes estimate = -393.56020912 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.08E-09, avg # of iterations = 5.2
total cpu time spent up to now is 188.3 secs
total energy = -393.56021299 Ry
Harris-Foulkes estimate = -393.56021304 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.72E-09, avg # of iterations = 4.4
total cpu time spent up to now is 190.5 secs
total energy = -393.56021300 Ry
Harris-Foulkes estimate = -393.56021315 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.72E-09, avg # of iterations = 3.9
total cpu time spent up to now is 192.4 secs
total energy = -393.56021305 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.13E-10, avg # of iterations = 4.8
total cpu time spent up to now is 194.7 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 2.2E-09 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.25E-11, avg # of iterations = 4.5
total cpu time spent up to now is 196.8 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021307 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.41E-11, avg # of iterations = 3.6
total cpu time spent up to now is 198.7 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 4.3E-10 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 4.29E-12, avg # of iterations = 3.8
total cpu time spent up to now is 200.5 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 1.3E-11 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.27E-13, avg # of iterations = 5.5
total cpu time spent up to now is 203.1 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 7.3E-13 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.2
total cpu time spent up to now is 204.8 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 8.9E-13 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 206.3 secs
total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 8.3E-14 Ry
iteration # 16 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 208.1 secs
End of self-consistent calculation
highest occupied level (ev): 2.4386
! total energy = -393.56021306 Ry
Harris-Foulkes estimate = -393.56021306 Ry
estimated scf accuracy < 9.1E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6.25593011 Ry
hartree contribution = 5.69243840 Ry
xc contribution = -45.19575062 Ry
ewald contribution = -27.27345082 Ry
one-center paw contrib. = -320.52751992 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00011036 -0.00274418 0.00233040
atom 2 type 1 force = -0.00011036 0.00274418 -0.00233040
The non-local contrib. to forces
atom 1 type 2 force = 0.00110939 -0.02726466 0.02264818
atom 2 type 1 force = 0.00063446 -0.01534221 0.01280496
The ionic contribution to forces
atom 1 type 2 force = 0.00742782 -0.18049347 0.15065108
atom 2 type 1 force = -0.00742782 0.18049347 -0.15065108
The local contribution to forces
atom 1 type 2 force = -0.00842674 0.20501398 -0.17096937
atom 2 type 1 force = 0.00670543 -0.16289604 0.13592850
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002233 0.00048886 -0.00041319
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
The SCF correction term to forces
atom 1 type 2 force = 0.00000000 -0.00000010 0.00000008
atom 2 type 1 force = -0.00000000 0.00000003 -0.00000002
Total force = 0.005094 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 2.12
-0.00000392 -0.00000004 0.00000001 -0.58 -0.01 0.00
-0.00000004 0.00002769 -0.00000131 -0.01 4.07 -0.19
0.00000001 -0.00000131 0.00001937 0.00 -0.19 2.85
kinetic stress (kbar) 2524.44 -0.18 0.14
-0.18 2529.59 -3.94
0.14 -3.94 2527.86
local stress (kbar) 2792.94 -4.95 4.03
-4.95 2866.63 -104.10
4.03 -104.10 2832.58
nonloc. stress (kbar) -1072.48 -0.02 0.01
-0.02 -1072.90 -0.32
0.01 -0.32 -1072.82
hartree stress (kbar) 767.42 1.62 -1.31
1.62 740.27 34.00
-1.31 34.00 752.29
exc-cor stress (kbar) 13078.07 0.01 -0.01
0.01 13077.97 0.21
-0.01 0.21 13078.03
corecor stress (kbar) -14505.02 -0.00 0.00
-0.00 -14505.32 -0.05
0.00 -0.05 -14505.24
ewald stress (kbar) -3585.94 3.52 -2.86
3.52 -3632.17 74.01
-2.86 74.01 -3609.85
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -393.5596733217 Ry
enthalpy new = -393.5602130637 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0329243282 bohr
new conv_thr = 1.1E-14 Ry
new unit-cell volume = 376.72238 a.u.^3 ( 55.82450 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000044497 -3.071689070 -3.043280046
2.992720370 -0.003330757 -3.039900073
2.992536438 -3.068130882 -0.003519068
ATOMIC_POSITIONS (angstrom)
Li -0.106249898 0.089723259 -0.106654340
I 2.894089555 -3.178885414 -2.988993084
Writing output data file aiida.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.15702, renormalised to 10.00000
total cpu time spent up to now is 222.7 secs
per-process dynamical memory: 3.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 225.9 secs
total energy = -393.55953251 Ry
Harris-Foulkes estimate = -393.57327108 Ry
estimated scf accuracy < 0.00054196 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 5.42E-06, avg # of iterations = 4.0
total cpu time spent up to now is 227.9 secs
total energy = -393.56034221 Ry
Harris-Foulkes estimate = -393.56046495 Ry
estimated scf accuracy < 0.00038685 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.87E-06, avg # of iterations = 3.8
total cpu time spent up to now is 229.7 secs
total energy = -393.56038524 Ry
Harris-Foulkes estimate = -393.56043129 Ry
estimated scf accuracy < 0.00011955 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.20E-06, avg # of iterations = 3.4
total cpu time spent up to now is 231.5 secs
total energy = -393.56038592 Ry
Harris-Foulkes estimate = -393.56039981 Ry
estimated scf accuracy < 0.00002710 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 2.71E-07, avg # of iterations = 3.9
total cpu time spent up to now is 233.4 secs
total energy = -393.56039349 Ry
Harris-Foulkes estimate = -393.56039357 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.78E-09, avg # of iterations = 4.8
total cpu time spent up to now is 235.7 secs
total energy = -393.56039591 Ry
Harris-Foulkes estimate = -393.56039595 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.47E-09, avg # of iterations = 4.4
total cpu time spent up to now is 237.9 secs
total energy = -393.56039594 Ry
Harris-Foulkes estimate = -393.56039601 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.47E-09, avg # of iterations = 3.8
total cpu time spent up to now is 239.8 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 3.3E-09 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.34E-11, avg # of iterations = 5.1
total cpu time spent up to now is 242.5 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 6.6E-10 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 6.61E-12, avg # of iterations = 4.8
total cpu time spent up to now is 244.8 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 3.2E-09 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 6.61E-12, avg # of iterations = 4.6
total cpu time spent up to now is 247.0 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 1.5E-10 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.51E-12, avg # of iterations = 3.7
total cpu time spent up to now is 248.9 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 4.7E-11 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 4.66E-13, avg # of iterations = 3.9
total cpu time spent up to now is 250.8 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 5.7E-12 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.7
total cpu time spent up to now is 253.1 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 5.9E-14 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.2
total cpu time spent up to now is 254.7 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 8.8E-14 Ry
iteration # 16 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 256.3 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 6.0E-14 Ry
iteration # 17 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 257.8 secs
total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 1.3E-14 Ry
iteration # 18 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 259.4 secs
End of self-consistent calculation
highest occupied level (ev): 2.2987
! total energy = -393.56039597 Ry
Harris-Foulkes estimate = -393.56039597 Ry
estimated scf accuracy < 6.9E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6.45398934 Ry
hartree contribution = 5.74227251 Ry
xc contribution = -45.18759356 Ry
ewald contribution = -27.13381551 Ry
one-center paw contrib. = -320.52727008 Ry
convergence has been achieved in 18 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00010511 -0.00160676 0.00166920
atom 2 type 1 force = -0.00010511 0.00160676 -0.00166920
The non-local contrib. to forces
atom 1 type 2 force = 0.00107254 -0.02382903 0.02056561
atom 2 type 1 force = 0.00060712 -0.01348082 0.01162657
The ionic contribution to forces
atom 1 type 2 force = 0.00714217 -0.15595466 0.13556456
atom 2 type 1 force = -0.00714217 0.15595466 -0.13556456
The local contribution to forces
atom 1 type 2 force = -0.00810963 0.17817678 -0.15446147
atom 2 type 1 force = 0.00645162 -0.14147015 0.12274073
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002171 0.00060288 -0.00047243
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
The SCF correction term to forces
atom 1 type 2 force = 0.00000000 -0.00000002 0.00000001
atom 2 type 1 force = -0.00000000 0.00000001 -0.00000000
Total force = 0.003280 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -1.80
-0.00001981 -0.00000009 0.00000005 -2.91 -0.01 0.01
-0.00000009 -0.00000809 -0.00000276 -0.01 -1.19 -0.41
0.00000005 -0.00000276 -0.00000876 0.01 -0.41 -1.29
kinetic stress (kbar) 2478.09 -0.16 0.12
-0.16 2484.96 -3.36
0.12 -3.36 2482.69
local stress (kbar) 2666.37 -4.10 3.40
-4.10 2838.48 -83.32
3.40 -83.32 2767.89
nonloc. stress (kbar) -1054.28 -0.01 0.01
-0.01 -1054.03 -0.23
0.01 -0.23 -1054.20
hartree stress (kbar) 777.72 1.34 -1.11
1.34 720.69 27.35
-1.11 27.35 743.87
exc-cor stress (kbar) 12863.92 0.01 -0.01
0.01 12863.55 0.17
-0.01 0.17 12863.71
corecor stress (kbar) -14266.41 -0.00 0.00
-0.00 -14266.50 -0.03
0.00 -0.03 -14266.50
ewald stress (kbar) -3468.31 2.90 -2.41
2.90 -3588.33 59.01
-2.41 59.01 -3538.75
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -393.5602130637 Ry
enthalpy new = -393.5603959725 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0087254020 bohr
new conv_thr = 3.7E-15 Ry
new unit-cell volume = 377.78690 a.u.^3 ( 55.98224 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000042934 -3.077010741 -3.046836371
2.992299563 -0.003240074 -3.043545810
2.992118472 -3.073548232 -0.003428154
ATOMIC_POSITIONS (angstrom)
Li -0.106108422 0.086249898 -0.103929319
I 2.893558225 -3.180765367 -2.995335933
Writing output data file aiida.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.02691, renormalised to 10.00000
total cpu time spent up to now is 273.2 secs
per-process dynamical memory: 3.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-06, avg # of iterations = 4.7
total cpu time spent up to now is 275.4 secs
total energy = -393.56038939 Ry
Harris-Foulkes estimate = -393.56265767 Ry
estimated scf accuracy < 0.00001721 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.72E-07, avg # of iterations = 4.8
total cpu time spent up to now is 277.9 secs
total energy = -393.56042002 Ry
Harris-Foulkes estimate = -393.56042309 Ry
estimated scf accuracy < 0.00000936 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 9.36E-08, avg # of iterations = 3.8
total cpu time spent up to now is 279.8 secs
total energy = -393.56042095 Ry
Harris-Foulkes estimate = -393.56042288 Ry
estimated scf accuracy < 0.00000362 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 3.62E-08, avg # of iterations = 3.8
total cpu time spent up to now is 281.7 secs
total energy = -393.56042156 Ry
Harris-Foulkes estimate = -393.56042155 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 4.61E-10, avg # of iterations = 5.3
total cpu time spent up to now is 284.3 secs
total energy = -393.56042171 Ry
Harris-Foulkes estimate = -393.56042178 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 4.61E-10, avg # of iterations = 4.0
total cpu time spent up to now is 286.2 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 9.9E-09 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 9.93E-11, avg # of iterations = 4.0
total cpu time spent up to now is 288.2 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.29E-11, avg # of iterations = 3.9
total cpu time spent up to now is 290.2 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 9.6E-11 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 9.59E-13, avg # of iterations = 5.1
total cpu time spent up to now is 292.6 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 9.7E-12 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.5
total cpu time spent up to now is 294.8 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 1.6E-12 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 296.7 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 4.7E-12 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.4
total cpu time spent up to now is 298.5 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 1.1E-13 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 300.0 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 2.4E-14 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 301.6 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 1.6E-14 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 303.1 secs
total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 8.6E-15 Ry
iteration # 16 ecut= 40.00 Ry beta=0.50
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.0
total cpu time spent up to now is 304.7 secs
End of self-consistent calculation
highest occupied level (ev): 2.2756
! total energy = -393.56042174 Ry
Harris-Foulkes estimate = -393.56042174 Ry
estimated scf accuracy < 1.4E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6.48506222 Ry
hartree contribution = 5.74944309 Ry
xc contribution = -45.18608098 Ry
ewald contribution = -27.11149799 Ry
one-center paw contrib. = -320.52722365 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00010447 -0.00136768 0.00151594
atom 2 type 1 force = -0.00010447 0.00136768 -0.00151594
The non-local contrib. to forces
atom 1 type 2 force = 0.00104973 -0.02280827 0.01983348
atom 2 type 1 force = 0.00059227 -0.01291838 0.01121166
The ionic contribution to forces
atom 1 type 2 force = 0.00698275 -0.14886449 0.13046151
atom 2 type 1 force = -0.00698275 0.14886449 -0.13046151
The local contribution to forces
atom 1 type 2 force = -0.00792808 0.17030468 -0.14877940
atom 2 type 1 force = 0.00630677 -0.13519248 0.11820847
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00002083 0.00061371 -0.00047495
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
The SCF correction term to forces
atom 1 type 2 force = -0.00000000 0.00000004 -0.00000004
atom 2 type 1 force = 0.00000000 -0.00000001 0.00000001
Total force = 0.002891 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -2.52
-0.00002173 -0.00000009 0.00000005 -3.20 -0.01 0.01
-0.00000009 -0.00001525 -0.00000287 -0.01 -2.24 -0.42
0.00000005 -0.00000287 -0.00001432 0.01 -0.42 -2.11
kinetic stress (kbar) 2470.08 -0.15 0.12
-0.15 2477.48 -3.14
0.12 -3.14 2475.07
local stress (kbar) 2638.47 -3.81 3.18
-3.81 2839.03 -77.07
3.18 -77.07 2759.34
nonloc. stress (kbar) -1051.24 -0.01 0.01
-0.01 -1050.80 -0.21
0.01 -0.21 -1051.03
hartree stress (kbar) 781.39 1.25 -1.04
1.25 715.68 25.33
-1.04 25.33 741.68
exc-cor stress (kbar) 12827.85 0.01 -0.01
0.01 12827.41 0.15
-0.01 0.15 12827.59
corecor stress (kbar) -14226.20 -0.00 0.00
-0.00 -14226.24 -0.02
0.00 -0.02 -14226.26
ewald stress (kbar) -3443.54 2.70 -2.25
2.70 -3584.80 54.54
-2.25 54.54 -3528.50
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -393.5603959725 Ry
enthalpy new = -393.5604217433 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0096130933 bohr
new conv_thr = 2.0E-15 Ry
new unit-cell volume = 378.20549 a.u.^3 ( 56.04427 Ang^3 )
CELL_PARAMETERS (angstrom)
-0.000038749 -3.080190985 -3.048560957
2.990251158 -0.002955665 -3.045554605
2.990082462 -3.077030370 -0.003135391
ATOMIC_POSITIONS (angstrom)
Li -0.105872109 0.082467735 -0.100724412
I 2.891421651 -3.180186384 -3.000294419
CUT UNTIL FINAL SCF
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 78 38 11 1973 689 115
Max 79 39 12 1977 693 120
Sum 1417 701 211 35557 12429 2109
bravais-lattice index = 0
lattice parameter (alat) = 7.9239 a.u.
unit-cell volume = 367.3003 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 5
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 2.0E-15
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 7.923892 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) = ( -0.000002 -0.717338 -0.717378 )
a(2) = ( 0.717324 0.000002 -0.717354 )
a(3) = ( 0.717323 -0.717342 -0.000022 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.697035 -0.696994 -0.697008 )
b(2) = ( 0.697037 0.697040 -0.697002 )
b(3) = ( 0.697033 -0.697042 0.697002 )
PseudoPot. # 1 for I read from file:
./pseudo/I.pbe-n-kjpaw_psl.0.2.UPF
MD5 check sum: 1465fdc0b32fa591eb8ea950ee934d27
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1247 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 Li read from file:
./pseudo/li_pbe_v1.4.uspp.F.UPF
MD5 check sum: e912e257baa3777c20ea3d68f190483c
Pseudo is Ultrasoft, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 751 points, 5 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
atomic species valence mass pseudopotential
I 7.00 126.90447 I( 1.00)
Li 3.00 6.94100 Li( 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 Li tau( 1) = ( -0.0245388 -0.0020483 -0.0061650 )
2 I tau( 2) = ( 0.6927798 -0.7193869 -0.7235505 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0228291 -0.0142351 -0.0199736 )
2 I tau( 2) = ( 0.5228372 0.4857681 0.4800174 )
number of k points= 504
cart. coord. in units 2pi/alat
cryst. coord.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Dense grid: 35557 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 12429 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 4.60Mb
Estimated total allocated dynamical RAM > 82.87Mb
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggen (78):
smooth g-vectors missing !
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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