./iterations/neb0_image06_iter292_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:07:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.269 0.488- 6 1.64 5 1.64
2 0.591 0.497 0.549- 6 1.65 8 1.67
3 0.236 0.352 0.629- 7 1.65 5 1.67
4 0.333 0.573 0.526- 7 1.64 8 1.75
5 0.321 0.229 0.554- 9 1.48 10 1.49 1 1.64 3 1.67
6 0.608 0.349 0.477- 11 1.48 12 1.48 1 1.64 2 1.65
7 0.268 0.510 0.663- 14 1.47 13 1.49 4 1.64 3 1.65
8 0.496 0.610 0.473- 16 1.47 17 1.52 2 1.67 4 1.75
9 0.344 0.133 0.664- 5 1.48
10 0.240 0.171 0.444- 5 1.49
11 0.634 0.376 0.334- 6 1.48
12 0.717 0.275 0.545- 6 1.48
13 0.144 0.575 0.716- 7 1.49
14 0.377 0.532 0.759- 7 1.47
15 0.414 0.770 0.471-
16 0.473 0.594 0.329- 8 1.47
17 0.600 0.722 0.469- 8 1.52
18 0.348 0.733 0.440-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465302530 0.268912970 0.488277530
0.591187450 0.496833460 0.549191270
0.236032420 0.352412870 0.629054730
0.333468980 0.573293850 0.525978130
0.320586810 0.229267190 0.554165160
0.607832380 0.348857060 0.477166070
0.267785400 0.510425140 0.663035720
0.495911200 0.610466840 0.473296040
0.344167590 0.133374450 0.664396870
0.239943620 0.171474000 0.443619130
0.634045350 0.375555270 0.333539330
0.716919800 0.274669160 0.545336450
0.144064360 0.575135110 0.716332460
0.377444480 0.532366880 0.759169770
0.414259960 0.770296920 0.470772990
0.472795080 0.594372050 0.328820470
0.599986440 0.721593540 0.468543740
0.348352300 0.733211500 0.440362600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46530253 0.26891297 0.48827753
0.59118745 0.49683346 0.54919127
0.23603242 0.35241287 0.62905473
0.33346898 0.57329385 0.52597813
0.32058681 0.22926719 0.55416516
0.60783238 0.34885706 0.47716607
0.26778540 0.51042514 0.66303572
0.49591120 0.61046684 0.47329604
0.34416759 0.13337445 0.66439687
0.23994362 0.17147400 0.44361913
0.63404535 0.37555527 0.33353933
0.71691980 0.27466916 0.54533645
0.14406436 0.57513511 0.71633246
0.37744448 0.53236688 0.75916977
0.41425996 0.77029692 0.47077299
0.47279508 0.59437205 0.32882047
0.59998644 0.72159354 0.46854374
0.34835230 0.73321150 0.44036260
position of ions in cartesian coordinates (Angst):
4.65302530 2.68912970 4.88277530
5.91187450 4.96833460 5.49191270
2.36032420 3.52412870 6.29054730
3.33468980 5.73293850 5.25978130
3.20586810 2.29267190 5.54165160
6.07832380 3.48857060 4.77166070
2.67785400 5.10425140 6.63035720
4.95911200 6.10466840 4.73296040
3.44167590 1.33374450 6.64396870
2.39943620 1.71474000 4.43619130
6.34045350 3.75555270 3.33539330
7.16919800 2.74669160 5.45336450
1.44064360 5.75135110 7.16332460
3.77444480 5.32366880 7.59169770
4.14259960 7.70296920 4.70772990
4.72795080 5.94372050 3.28820470
5.99986440 7.21593540 4.68543740
3.48352300 7.33211500 4.40362600
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3753961E+03 (-0.1432998E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -2991.43758884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.84530915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00006743
eigenvalues EBANDS = -266.63874909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.39605720 eV
energy without entropy = 375.39612463 energy(sigma->0) = 375.39607967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3699200E+03 (-0.3574614E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -2991.43758884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.84530915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144950
eigenvalues EBANDS = -636.56022189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.47610132 eV
energy without entropy = 5.47465182 energy(sigma->0) = 5.47561815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9964994E+02 (-0.9923906E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -2991.43758884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.84530915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02722792
eigenvalues EBANDS = -736.23594346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.17384183 eV
energy without entropy = -94.20106975 energy(sigma->0) = -94.18291780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4797150E+01 (-0.4776929E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -2991.43758884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.84530915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02380124
eigenvalues EBANDS = -741.02966675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.97099180 eV
energy without entropy = -98.99479304 energy(sigma->0) = -98.97892555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9760789E-01 (-0.9755532E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6621998 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22212E+01
rms(prec ) = 0.27252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -2991.43758884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.84530915
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02379086
eigenvalues EBANDS = -741.12726427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.06859970 eV
energy without entropy = -99.09239056 energy(sigma->0) = -99.07652998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8391595E+01 (-0.2974690E+01)
number of electron 49.9999991 magnetization
augmentation part 2.0864871 magnetization
Broyden mixing:
rms(total) = 0.11591E+01 rms(broyden)= 0.11587E+01
rms(prec ) = 0.12928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3092.55604271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.42564334
PAW double counting = 3109.05156510 -3047.36535128
entropy T*S EENTRO = 0.01524483
eigenvalues EBANDS = -636.78555048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67700459 eV
energy without entropy = -90.69224943 energy(sigma->0) = -90.68208620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8300190E+00 (-0.1676936E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0058912 magnetization
Broyden mixing:
rms(total) = 0.48255E+00 rms(broyden)= 0.48249E+00
rms(prec ) = 0.59077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.1135 1.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3118.53669044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40181169
PAW double counting = 4724.90482173 -4663.29396147
entropy T*S EENTRO = 0.01654012
eigenvalues EBANDS = -611.87699384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84698560 eV
energy without entropy = -89.86352572 energy(sigma->0) = -89.85249898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3968792E+00 (-0.5937223E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0298463 magnetization
Broyden mixing:
rms(total) = 0.15876E+00 rms(broyden)= 0.15875E+00
rms(prec ) = 0.22328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1815 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3135.27837455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65651774
PAW double counting = 5489.56779591 -5427.94424212
entropy T*S EENTRO = 0.01861838
eigenvalues EBANDS = -596.00790840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45010644 eV
energy without entropy = -89.46872482 energy(sigma->0) = -89.45631257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8990378E-01 (-0.1276475E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0299230 magnetization
Broyden mixing:
rms(total) = 0.44127E-01 rms(broyden)= 0.44107E-01
rms(prec ) = 0.90557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
2.3553 1.0825 1.0825 1.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3151.88850321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63109833
PAW double counting = 5773.17689478 -5711.60461388
entropy T*S EENTRO = 0.01834567
eigenvalues EBANDS = -580.23091095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36020266 eV
energy without entropy = -89.37854832 energy(sigma->0) = -89.36631788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1082088E-01 (-0.3883558E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0205530 magnetization
Broyden mixing:
rms(total) = 0.30295E-01 rms(broyden)= 0.30285E-01
rms(prec ) = 0.57258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
2.4945 2.4945 0.9497 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3160.84827498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97626093
PAW double counting = 5789.98047828 -5728.41847604
entropy T*S EENTRO = 0.01816178
eigenvalues EBANDS = -571.59501834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34938177 eV
energy without entropy = -89.36754355 energy(sigma->0) = -89.35543570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3375850E-02 (-0.1049152E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0265633 magnetization
Broyden mixing:
rms(total) = 0.15955E-01 rms(broyden)= 0.15946E-01
rms(prec ) = 0.32753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.6655 2.1903 1.0430 1.1265 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3163.81416566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95721799
PAW double counting = 5709.46547105 -5647.86234149
entropy T*S EENTRO = 0.01872894
eigenvalues EBANDS = -568.65515505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35275762 eV
energy without entropy = -89.37148657 energy(sigma->0) = -89.35900061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1761710E-02 (-0.2845729E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0237904 magnetization
Broyden mixing:
rms(total) = 0.92802E-02 rms(broyden)= 0.92775E-02
rms(prec ) = 0.22321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
3.1034 2.4670 1.8079 1.1093 1.1093 0.9443 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3166.24680560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04973119
PAW double counting = 5731.30554154 -5669.70669461
entropy T*S EENTRO = 0.01849412
eigenvalues EBANDS = -566.31227258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35451933 eV
energy without entropy = -89.37301345 energy(sigma->0) = -89.36068404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4583828E-02 (-0.2892625E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0253961 magnetization
Broyden mixing:
rms(total) = 0.90440E-02 rms(broyden)= 0.90398E-02
rms(prec ) = 0.14863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
3.3025 2.3024 2.3024 0.9358 1.1276 1.1276 1.0158 1.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3167.99910638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04641749
PAW double counting = 5714.84073315 -5653.22756228
entropy T*S EENTRO = 0.01846923
eigenvalues EBANDS = -564.57554097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35910316 eV
energy without entropy = -89.37757239 energy(sigma->0) = -89.36525957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2392054E-02 (-0.9288904E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0245195 magnetization
Broyden mixing:
rms(total) = 0.35541E-02 rms(broyden)= 0.35509E-02
rms(prec ) = 0.81432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
4.5488 2.5847 2.2293 0.8883 1.0042 1.1367 1.1367 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3168.76012196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06379556
PAW double counting = 5720.89691098 -5659.28685070
entropy T*S EENTRO = 0.01869243
eigenvalues EBANDS = -563.83140812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36149522 eV
energy without entropy = -89.38018764 energy(sigma->0) = -89.36772602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2948455E-02 (-0.5545067E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0240045 magnetization
Broyden mixing:
rms(total) = 0.36572E-02 rms(broyden)= 0.36554E-02
rms(prec ) = 0.59574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
5.6702 2.7194 2.2953 1.6717 1.1055 1.1055 0.9144 0.9144 0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.27941139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06459847
PAW double counting = 5722.65756164 -5661.04822297
entropy T*S EENTRO = 0.01868437
eigenvalues EBANDS = -563.31514039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36444367 eV
energy without entropy = -89.38312804 energy(sigma->0) = -89.37067179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2008505E-02 (-0.2133134E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0238907 magnetization
Broyden mixing:
rms(total) = 0.20150E-02 rms(broyden)= 0.20145E-02
rms(prec ) = 0.32403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
6.5786 3.1010 2.5053 1.9547 1.0545 1.0545 1.1400 1.1400 1.1161 0.9056
0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.39956174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06153206
PAW double counting = 5725.74553005 -5664.13700961
entropy T*S EENTRO = 0.01863428
eigenvalues EBANDS = -563.19306381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36645218 eV
energy without entropy = -89.38508646 energy(sigma->0) = -89.37266360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1172249E-02 (-0.2641668E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0246109 magnetization
Broyden mixing:
rms(total) = 0.20153E-02 rms(broyden)= 0.20138E-02
rms(prec ) = 0.26526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
7.0930 3.7122 2.5462 2.3273 1.6893 1.0663 1.0663 1.1190 1.1190 0.8887
0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.32182553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05384970
PAW double counting = 5724.72950673 -5663.11980609
entropy T*S EENTRO = 0.01860856
eigenvalues EBANDS = -563.26544440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36762442 eV
energy without entropy = -89.38623298 energy(sigma->0) = -89.37382728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3613044E-03 (-0.6815607E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0242580 magnetization
Broyden mixing:
rms(total) = 0.62867E-03 rms(broyden)= 0.62774E-03
rms(prec ) = 0.82475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
7.2587 3.9671 2.5815 2.2996 1.6848 1.0689 1.0689 1.0994 1.0994 0.9831
0.9831 0.9097 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.32279326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05416805
PAW double counting = 5723.92044243 -5662.31111653
entropy T*S EENTRO = 0.01863746
eigenvalues EBANDS = -563.26481047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36798573 eV
energy without entropy = -89.38662319 energy(sigma->0) = -89.37419822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3611035E-04 (-0.1416847E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0242972 magnetization
Broyden mixing:
rms(total) = 0.34106E-03 rms(broyden)= 0.34071E-03
rms(prec ) = 0.51281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
7.5087 4.1555 2.5280 2.4730 1.7203 1.1101 1.1101 1.1801 1.1801 1.1343
1.1343 0.9620 0.9620 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.31218838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05361416
PAW double counting = 5723.92408897 -5662.31449107
entropy T*S EENTRO = 0.01864089
eigenvalues EBANDS = -563.27517301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36802184 eV
energy without entropy = -89.38666273 energy(sigma->0) = -89.37423547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.7772246E-04 (-0.8994558E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0243217 magnetization
Broyden mixing:
rms(total) = 0.21214E-03 rms(broyden)= 0.21181E-03
rms(prec ) = 0.30486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
7.8155 4.5193 2.7672 2.5872 1.8298 1.5073 1.0716 1.0716 1.1211 1.1211
0.9939 0.9939 0.9267 0.9267 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.29395788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05303730
PAW double counting = 5723.60695011 -5661.99729170
entropy T*S EENTRO = 0.01864068
eigenvalues EBANDS = -563.29296467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36809956 eV
energy without entropy = -89.38674024 energy(sigma->0) = -89.37431312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2324064E-04 (-0.3181958E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0243206 magnetization
Broyden mixing:
rms(total) = 0.24895E-03 rms(broyden)= 0.24891E-03
rms(prec ) = 0.32368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
7.8964 4.5860 2.8309 2.5911 1.7762 1.7762 1.0721 1.0721 1.0813 1.0813
1.1243 1.1243 0.9589 0.9589 0.8888 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.29689486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05327473
PAW double counting = 5723.69867252 -5662.08897973
entropy T*S EENTRO = 0.01863896
eigenvalues EBANDS = -563.29032102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36812280 eV
energy without entropy = -89.38676176 energy(sigma->0) = -89.37433579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7393871E-05 (-0.1075662E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0243206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.90233540
-Hartree energ DENC = -3169.30314774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05358513
PAW double counting = 5723.89483549 -5662.28516256
entropy T*S EENTRO = 0.01863911
eigenvalues EBANDS = -563.28436622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36813020 eV
energy without entropy = -89.38676931 energy(sigma->0) = -89.37434323
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7627 2 -79.5110 3 -79.6057 4 -79.3792 5 -93.1486
6 -93.0793 7 -92.9897 8 -93.3464 9 -39.5420 10 -39.7189
11 -39.6240 12 -39.7932 13 -39.8525 14 -39.4962 15 -41.7056
16 -39.5009 17 -39.6540 18 -41.7737
E-fermi : -5.5927 XC(G=0): -2.5404 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2452 2.00000
2 -23.7021 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.779 20.590 0.025 0.035 -0.001 -0.032 -0.044 0.001
-0.020 0.025 -10.262 0.009 -0.055 12.679 -0.011 0.073
-0.027 0.035 0.009 -10.247 0.041 -0.011 12.658 -0.055
0.001 -0.001 -0.055 0.041 -10.376 0.073 -0.055 12.831
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0.034 -0.044 -0.011 12.658 -0.055 0.015 -15.556 0.073
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total augmentation occupancy for first ion, spin component: 1
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0.070 0.064 2.279 -0.032 0.125 0.282 -0.014 0.077
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-0.001 -0.001 0.077 -0.053 0.438 0.022 -0.015 0.085
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 753.10143 1060.99941 -614.20070 71.99883 -29.38546 -474.47928
Hartree 1321.71484 1562.23530 285.35371 40.01615 -28.19023 -310.32626
E(xc) -204.09935 -203.94817 -205.07588 0.01510 -0.01753 -0.35887
Local -2642.93605 -3188.54680 -265.38638 -109.39106 61.52605 773.07222
n-local 16.84266 13.45141 16.67890 0.92315 -0.57445 0.15631
augment 6.63947 7.28255 7.69785 -0.20248 -0.19869 0.38409
Kinetic 734.75772 743.80097 765.50070 -4.72100 -5.01687 12.54668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4462263 2.8077285 -1.8987445 -1.3613009 -1.8571814 0.9948826
in kB -10.3279976 4.4984789 -3.0421254 -2.1810454 -2.9755339 1.5939783
external PRESSURE = -2.9572147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.447E+02 0.175E+03 0.943E+02 0.450E+02 -.183E+03 -.106E+03 -.409E+00 0.801E+01 0.112E+02 -.815E-04 -.240E-03 0.182E-03
-.206E+03 -.732E+02 -.111E+03 0.221E+03 0.807E+02 0.137E+03 -.151E+02 -.778E+01 -.259E+02 0.438E-03 0.784E-04 0.615E-03
0.198E+03 0.887E+02 -.105E+03 -.220E+03 -.968E+02 0.112E+03 0.215E+02 0.787E+01 -.714E+01 -.474E-03 -.479E-03 0.523E-03
0.130E+03 -.135E+03 0.702E+02 -.141E+03 0.140E+03 -.893E+02 0.123E+02 -.476E+01 0.193E+02 0.494E-03 0.178E-04 0.617E-03
0.771E+02 0.164E+03 0.201E+01 -.779E+02 -.169E+03 -.115E+01 0.605E+00 0.463E+01 -.427E+00 0.302E-04 0.844E-04 0.210E-03
-.171E+03 0.838E+02 0.690E+02 0.173E+03 -.831E+02 -.706E+02 -.227E+01 -.725E+00 0.173E+01 -.127E-03 0.132E-03 0.194E-03
0.959E+02 -.864E+02 -.159E+03 -.929E+02 0.881E+02 0.162E+03 -.263E+01 -.183E+01 -.248E+01 -.249E-03 -.590E-03 0.706E-03
-.573E+02 -.148E+03 0.801E+02 0.631E+02 0.146E+03 -.880E+02 -.620E+01 0.133E+01 0.753E+01 0.742E-03 0.130E-04 0.342E-04
0.245E+00 0.416E+02 -.352E+02 0.306E+00 -.439E+02 0.376E+02 -.497E+00 0.203E+01 -.242E+01 -.132E-04 -.677E-04 0.551E-04
0.315E+02 0.305E+02 0.337E+02 -.334E+02 -.316E+02 -.360E+02 0.171E+01 0.126E+01 0.239E+01 0.106E-04 -.637E-04 -.245E-04
-.258E+02 0.372E+01 0.521E+02 0.264E+02 -.333E+01 -.553E+02 -.542E+00 -.616E+00 0.309E+01 0.419E-04 -.433E-05 -.103E-03
-.428E+02 0.279E+02 -.142E+02 0.451E+02 -.295E+02 0.157E+02 -.237E+01 0.159E+01 -.148E+01 0.666E-04 -.829E-05 0.446E-04
0.400E+02 -.249E+02 -.275E+02 -.426E+02 0.261E+02 0.283E+02 0.258E+01 -.136E+01 -.121E+01 -.571E-04 0.460E-05 0.138E-03
-.171E+02 -.152E+02 -.541E+02 0.196E+02 0.155E+02 0.566E+02 -.243E+01 -.531E+00 -.202E+01 0.562E-04 0.164E-04 0.138E-03
-.856E+01 -.499E+02 0.245E+01 0.104E+02 0.535E+02 -.169E+01 -.297E+01 -.268E+01 -.161E+01 0.961E-04 0.168E-03 -.129E-04
-.150E+01 -.120E+02 0.583E+02 0.110E+01 0.114E+02 -.619E+02 0.528E+00 0.284E+00 0.318E+01 0.759E-04 0.596E-04 -.133E-03
-.346E+02 -.408E+02 0.882E+01 0.361E+02 0.429E+02 -.834E+01 -.212E+01 -.197E+01 0.267E+00 -.361E-04 0.542E-04 -.483E-04
0.307E+02 -.361E+02 0.294E+02 -.338E+02 0.356E+02 -.307E+02 0.389E+01 0.171E+01 0.155E+01 0.509E-04 0.191E-03 -.853E-04
-----------------------------------------------------------------------------------------------
-.566E+01 -.647E+01 -.557E+01 0.639E-13 0.924E-13 -.746E-13 0.563E+01 0.645E+01 0.558E+01 0.106E-02 -.633E-03 0.305E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65303 2.68913 4.88278 -0.123159 -0.062885 0.032396
5.91187 4.96833 5.49191 -0.143100 -0.242780 -0.161460
2.36032 3.52413 6.29055 0.260662 -0.269258 -0.217888
3.33469 5.73294 5.25978 0.812950 0.019543 0.246696
3.20587 2.29267 5.54165 -0.248867 0.045377 0.430903
6.07832 3.48857 4.77166 0.031850 0.033541 0.118313
2.67785 5.10425 6.63036 0.429442 -0.144385 -0.023197
4.95911 6.10467 4.73296 -0.363275 -0.503239 -0.322073
3.44168 1.33374 6.64397 0.055578 -0.251546 0.012812
2.39944 1.71474 4.43619 -0.109964 0.086872 0.036185
6.34045 3.75555 3.33539 0.102370 -0.225994 -0.112151
7.16920 2.74669 5.45336 -0.033977 -0.037363 0.005893
1.44064 5.75135 7.16332 0.006717 -0.058527 -0.391389
3.77444 5.32367 7.59170 0.070337 -0.266718 0.566496
4.14260 7.70297 4.70773 -1.141395 0.877234 -0.851822
4.72795 5.94372 3.28820 0.127921 -0.355270 -0.344322
5.99986 7.21594 4.68544 -0.603021 0.106469 0.746814
3.48352 7.33212 4.40363 0.868932 1.248929 0.227795
-----------------------------------------------------------------------------------
total drift: -0.021517 -0.014439 0.019333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3681301963 eV
energy without entropy= -89.3867693071 energy(sigma->0) = -89.37434323
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.221
2 1.250 2.940 0.007 4.197
3 1.241 2.952 0.006 4.199
4 1.247 2.937 0.006 4.190
5 0.672 0.947 0.299 1.918
6 0.677 0.963 0.306 1.947
7 0.675 0.968 0.305 1.947
8 0.663 0.920 0.288 1.870
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.155 0.001 0.000 0.155
15 0.156 0.001 0.000 0.157
16 0.155 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.142 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.62 1.22 26.01
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.796
User time (sec): 156.948
System time (sec): 0.848
Elapsed time (sec): 157.963
Maximum memory used (kb): 892636.
Average memory used (kb): N/A
Minor page faults: 178029
Major page faults: 0
Voluntary context switches: 2648