./iterations/neb0_image06_iter41_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.20 01:13:04
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.303 0.770 0.535- 6 1.57 5 1.59 4 1.59 3 1.87
2 0.339 0.351 0.513- 8 1.61 10 1.61 7 1.65 11 1.67 12 2.10
3 0.405 0.614 0.541- 9 1.35 1 1.87
4 0.316 0.847 0.396- 1 1.59
5 0.383 0.845 0.650- 1 1.59
6 0.155 0.738 0.576- 1 1.57
7 0.234 0.457 0.585- 2 1.65
8 0.351 0.245 0.633- 2 1.61
9 0.525 0.653 0.492- 3 1.35
10 0.243 0.291 0.398- 2 1.61
11 0.423 0.453 0.410- 2 1.67
12 0.545 0.308 0.518- 2 2.10
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)
0.303099180 0.770066900 0.534798980
0.339311180 0.351291560 0.513033020
0.405360590 0.614052750 0.541059540
0.315530340 0.847493070 0.396476590
0.383475230 0.844749240 0.649555830
0.155233780 0.738402350 0.575871780
0.234475760 0.457029440 0.585037910
0.350744320 0.244727010 0.632951950
0.525105110 0.652688550 0.491856630
0.243403520 0.291311610 0.397980730
0.423439080 0.453017060 0.410293490
0.545225640 0.307922250 0.518354300
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.30309918 0.77006690 0.53479898
0.33931118 0.35129156 0.51303302
0.40536059 0.61405275 0.54105954
0.31553034 0.84749307 0.39647659
0.38347523 0.84474924 0.64955583
0.15523378 0.73840235 0.57587178
0.23447576 0.45702944 0.58503791
0.35074432 0.24472701 0.63295195
0.52510511 0.65268855 0.49185663
0.24340352 0.29131161 0.39798073
0.42343908 0.45301706 0.41029349
0.54522564 0.30792225 0.51835430
position of ions in cartesian coordinates (Angst):
3.03099180 7.70066900 5.34798980
3.39311180 3.51291560 5.13033020
4.05360590 6.14052750 5.41059540
3.15530340 8.47493070 3.96476590
3.83475230 8.44749240 6.49555830
1.55233780 7.38402350 5.75871780
2.34475760 4.57029440 5.85037910
3.50744320 2.44727010 6.32951950
5.25105110 6.52688550 4.91856630
2.43403520 2.91311610 3.97980730
4.23439080 4.53017060 4.10293490
5.45225640 3.07922250 5.18354300
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 4057 (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 : 904
total energy-change (2. order) : 0.8008281E+03 (-0.2579121E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7341.27118113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98961549
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00104400
eigenvalues EBANDS = -441.14328638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.82807638 eV
energy without entropy = 800.82703239 energy(sigma->0) = 800.82772838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6958829E+03 (-0.6780638E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7341.27118113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98961549
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00034959
eigenvalues EBANDS = -1137.02477607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.94519310 eV
energy without entropy = 104.94554269 energy(sigma->0) = 104.94530963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1663732E+03 (-0.1658313E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7341.27118113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98961549
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00476083
eigenvalues EBANDS = -1303.40304419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.42796460 eV
energy without entropy = -61.43272543 energy(sigma->0) = -61.42955155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4578852E+01 (-0.4556418E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7341.27118113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98961549
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01164143
eigenvalues EBANDS = -1307.98877665
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.00681646 eV
energy without entropy = -66.01845789 energy(sigma->0) = -66.01069694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.9197639E-01 (-0.9182744E-01)
number of electron 75.9999661 magnetization
augmentation part 12.0752192 magnetization
Broyden mixing:
rms(total) = 0.19591E+01 rms(broyden)= 0.19553E+01
rms(prec ) = 0.23790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7341.27118113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98961549
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1308.08070797
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.09879285 eV
energy without entropy = -66.11038921 energy(sigma->0) = -66.10265830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4725362E+01 (-0.4578273E+01)
number of electron 75.9999666 magnetization
augmentation part 10.9560909 magnetization
Broyden mixing:
rms(total) = 0.20923E+01 rms(broyden)= 0.20840E+01
rms(prec ) = 0.27440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4721
0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7442.63429514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77555015
PAW double counting = 6427.45884765 -6442.32987055
entropy T*S EENTRO = 0.04333046
eigenvalues EBANDS = -1205.85751341
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.37343130 eV
energy without entropy = -61.41676176 energy(sigma->0) = -61.38787479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2651360E-01 (-0.8189861E+01)
number of electron 75.9999689 magnetization
augmentation part 11.2811973 magnetization
Broyden mixing:
rms(total) = 0.10021E+01 rms(broyden)= 0.99065E+00
rms(prec ) = 0.12703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
1.2815 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7440.48955776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59938881
PAW double counting = 6811.41710543 -6825.33910907
entropy T*S EENTRO = 0.01159668
eigenvalues EBANDS = -1208.76988852
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.39994490 eV
energy without entropy = -61.41154158 energy(sigma->0) = -61.40381046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.1001720E+01 (-0.1056679E+00)
number of electron 75.9999691 magnetization
augmentation part 11.2090543 magnetization
Broyden mixing:
rms(total) = 0.62791E+00 rms(broyden)= 0.62713E+00
rms(prec ) = 0.87080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
0.3469 0.9947 1.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7450.30207671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24527883
PAW double counting = 7728.10948999 -7741.22060489
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -1199.41242890
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.39822478 eV
energy without entropy = -60.40982215 energy(sigma->0) = -60.40209057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.8529726E+00 (-0.2349451E+00)
number of electron 75.9999695 magnetization
augmentation part 11.1307870 magnetization
Broyden mixing:
rms(total) = 0.23129E+00 rms(broyden)= 0.22874E+00
rms(prec ) = 0.28997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
1.9503 1.0487 0.3512 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.28116305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70912063
PAW double counting = 8519.30830093 -8531.50926354
entropy T*S EENTRO = 0.04042200
eigenvalues EBANDS = -1194.98318864
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54525214 eV
energy without entropy = -59.58567414 energy(sigma->0) = -59.55872614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1249389E-01 (-0.2935730E-01)
number of electron 75.9999688 magnetization
augmentation part 11.1120955 magnetization
Broyden mixing:
rms(total) = 0.29538E+00 rms(broyden)= 0.29360E+00
rms(prec ) = 0.38571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
1.8239 1.1390 0.3411 0.7580 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7454.63166326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68838489
PAW double counting = 8540.71417604 -8552.79864943
entropy T*S EENTRO = -0.01600103
eigenvalues EBANDS = -1195.65952499
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53275825 eV
energy without entropy = -59.51675722 energy(sigma->0) = -59.52742457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1292522E+00 (-0.2008083E+00)
number of electron 75.9999695 magnetization
augmentation part 11.1919029 magnetization
Broyden mixing:
rms(total) = 0.36869E+00 rms(broyden)= 0.36598E+00
rms(prec ) = 0.55138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
2.0258 1.8203 1.0735 0.3379 0.5589 0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.11580825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68500627
PAW double counting = 8523.38475811 -8535.42594815
entropy T*S EENTRO = 0.02616806
eigenvalues EBANDS = -1195.38670601
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66201045 eV
energy without entropy = -59.68817851 energy(sigma->0) = -59.67073314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1713533E+00 (-0.9161641E-01)
number of electron 75.9999691 magnetization
augmentation part 11.1327439 magnetization
Broyden mixing:
rms(total) = 0.64337E-01 rms(broyden)= 0.58770E-01
rms(prec ) = 0.81761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
2.0805 1.9790 0.9803 0.8381 0.3380 0.4839 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7456.09153022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78986961
PAW double counting = 8563.27948723 -8575.23096281
entropy T*S EENTRO = -0.00224668
eigenvalues EBANDS = -1194.40579381
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49065716 eV
energy without entropy = -59.48841047 energy(sigma->0) = -59.48990826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1634853E-01 (-0.4564896E-02)
number of electron 75.9999692 magnetization
augmentation part 11.1521674 magnetization
Broyden mixing:
rms(total) = 0.10689E+00 rms(broyden)= 0.10664E+00
rms(prec ) = 0.16362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
2.4627 1.9334 1.0720 0.7587 0.7587 0.3376 0.5065 0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.97126540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77638888
PAW double counting = 8559.14631076 -8571.07004079
entropy T*S EENTRO = 0.01365763
eigenvalues EBANDS = -1194.57257630
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50700569 eV
energy without entropy = -59.52066332 energy(sigma->0) = -59.51155823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1129702E-01 (-0.1748514E-01)
number of electron 75.9999686 magnetization
augmentation part 11.1050622 magnetization
Broyden mixing:
rms(total) = 0.30358E+00 rms(broyden)= 0.30118E+00
rms(prec ) = 0.43003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
2.5138 1.9403 1.0531 0.9874 0.9874 0.5001 0.5001 0.3387 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7456.09269306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79709143
PAW double counting = 8557.01537810 -8568.92289773
entropy T*S EENTRO = -0.04369485
eigenvalues EBANDS = -1194.44200614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51830271 eV
energy without entropy = -59.47460786 energy(sigma->0) = -59.50373776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 895
total energy-change (2. order) : 0.2866067E-01 (-0.6466232E-02)
number of electron 75.9999690 magnetization
augmentation part 11.1325411 magnetization
Broyden mixing:
rms(total) = 0.65315E-01 rms(broyden)= 0.63397E-01
rms(prec ) = 0.90285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
2.5926 1.9685 1.1704 1.1704 1.1754 0.6713 0.5027 0.5027 0.3409 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.97763973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79426849
PAW double counting = 8550.34228868 -8562.25006923
entropy T*S EENTRO = -0.01485629
eigenvalues EBANDS = -1194.55415349
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48964204 eV
energy without entropy = -59.47478575 energy(sigma->0) = -59.48468995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.2248967E-01 (-0.4783565E-02)
number of electron 75.9999692 magnetization
augmentation part 11.1559013 magnetization
Broyden mixing:
rms(total) = 0.13185E+00 rms(broyden)= 0.13018E+00
rms(prec ) = 0.18976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.6521 2.2376 1.8427 1.0577 1.0577 0.8268 0.8268 0.5020 0.5020 0.3408
0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.84737329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77218560
PAW double counting = 8541.43219489 -8553.34626943
entropy T*S EENTRO = 0.01591887
eigenvalues EBANDS = -1194.70930789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51213171 eV
energy without entropy = -59.52805059 energy(sigma->0) = -59.51743801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.3389394E-03 (-0.4983928E-03)
number of electron 75.9999692 magnetization
augmentation part 11.1476666 magnetization
Broyden mixing:
rms(total) = 0.74750E-01 rms(broyden)= 0.74741E-01
rms(prec ) = 0.10882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
3.3830 2.4481 1.8567 1.1332 1.1332 0.9414 0.9414 0.5023 0.5023 0.6317
0.3409 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.85910979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77501319
PAW double counting = 8539.98525215 -8551.90976226
entropy T*S EENTRO = 0.00489164
eigenvalues EBANDS = -1194.67859724
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51179278 eV
energy without entropy = -59.51668442 energy(sigma->0) = -59.51342332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1445126E-02 (-0.9766449E-03)
number of electron 75.9999690 magnetization
augmentation part 11.1367347 magnetization
Broyden mixing:
rms(total) = 0.21326E-01 rms(broyden)= 0.19286E-01
rms(prec ) = 0.27579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
3.5346 2.4965 2.0166 1.2309 1.2309 0.9538 0.9538 0.9512 0.7380 0.5025
0.5025 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.76043586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77137010
PAW double counting = 8540.58951438 -8552.51148487
entropy T*S EENTRO = -0.01084145
eigenvalues EBANDS = -1194.76187973
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51323790 eV
energy without entropy = -59.50239645 energy(sigma->0) = -59.50962408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4403492E-02 (-0.5689991E-04)
number of electron 75.9999690 magnetization
augmentation part 11.1382170 magnetization
Broyden mixing:
rms(total) = 0.12720E-01 rms(broyden)= 0.12659E-01
rms(prec ) = 0.18046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
4.0651 2.7355 2.1143 1.3464 1.3464 0.9576 0.9576 0.9749 0.9749 0.7197
0.5025 0.5025 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.66039569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76319817
PAW double counting = 8543.77721108 -8555.69750762
entropy T*S EENTRO = -0.00884019
eigenvalues EBANDS = -1194.86182668
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51764139 eV
energy without entropy = -59.50880121 energy(sigma->0) = -59.51469467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.1242155E-02 (-0.3182129E-03)
number of electron 75.9999691 magnetization
augmentation part 11.1440494 magnetization
Broyden mixing:
rms(total) = 0.38758E-01 rms(broyden)= 0.38500E-01
rms(prec ) = 0.55618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
5.5060 2.6200 2.4489 1.7775 0.9755 0.9755 1.1076 1.1076 0.9614 0.9614
0.6998 0.5025 0.5025 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.61912527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76009178
PAW double counting = 8545.78726558 -8557.70920004
entropy T*S EENTRO = -0.00119031
eigenvalues EBANDS = -1194.90724482
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51888355 eV
energy without entropy = -59.51769324 energy(sigma->0) = -59.51848678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.3090463E-03 (-0.3598113E-03)
number of electron 75.9999690 magnetization
augmentation part 11.1372414 magnetization
Broyden mixing:
rms(total) = 0.18601E-01 rms(broyden)= 0.18053E-01
rms(prec ) = 0.26050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
6.1927 3.1337 2.2911 1.8236 1.3174 1.3174 1.1418 0.9308 0.9308 0.9196
0.9196 0.6921 0.5025 0.5025 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.60147437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76081017
PAW double counting = 8547.04755721 -8558.96825568
entropy T*S EENTRO = -0.01026553
eigenvalues EBANDS = -1194.91746583
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51857450 eV
energy without entropy = -59.50830898 energy(sigma->0) = -59.51515266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5980732E-03 (-0.1332500E-04)
number of electron 75.9999690 magnetization
augmentation part 11.1383253 magnetization
Broyden mixing:
rms(total) = 0.88198E-02 rms(broyden)= 0.88188E-02
rms(prec ) = 0.12718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
6.6009 3.1327 2.4897 1.7998 1.7998 0.9165 0.9165 1.0724 1.0724 0.9897
0.9897 0.5025 0.5025 0.3408 0.7066 0.6437 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.60632388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76070332
PAW double counting = 8546.91526667 -8558.83634448
entropy T*S EENTRO = -0.00858056
eigenvalues EBANDS = -1194.91441318
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51917258 eV
energy without entropy = -59.51059201 energy(sigma->0) = -59.51631239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.1053381E-03 (-0.1668109E-04)
number of electron 75.9999691 magnetization
augmentation part 11.1396972 magnetization
Broyden mixing:
rms(total) = 0.38816E-02 rms(broyden)= 0.36972E-02
rms(prec ) = 0.52243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
7.0297 3.4859 2.3652 2.3652 1.4187 1.4187 1.1280 1.1280 0.9476 0.9476
0.9914 0.8443 0.8443 0.5025 0.5025 0.6908 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.61887366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76129335
PAW double counting = 8546.78564878 -8558.70726548
entropy T*S EENTRO = -0.00658855
eigenvalues EBANDS = -1194.90401188
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51927791 eV
energy without entropy = -59.51268936 energy(sigma->0) = -59.51708173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1192757E-03 (-0.3568702E-05)
number of electron 75.9999691 magnetization
augmentation part 11.1402488 magnetization
Broyden mixing:
rms(total) = 0.82420E-02 rms(broyden)= 0.82153E-02
rms(prec ) = 0.11769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
7.3296 3.1066 2.6566 2.6566 1.4929 1.4929 1.1212 1.1212 0.9490 0.9490
1.1006 0.5025 0.5025 0.8886 0.8886 0.8898 0.6884 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.61579158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76099176
PAW double counting = 8546.33209104 -8558.25400104
entropy T*S EENTRO = -0.00594924
eigenvalues EBANDS = -1194.90725766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51939719 eV
energy without entropy = -59.51344795 energy(sigma->0) = -59.51741411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2178415E-04 (-0.5502737E-05)
number of electron 75.9999690 magnetization
augmentation part 11.1394197 magnetization
Broyden mixing:
rms(total) = 0.11808E-02 rms(broyden)= 0.10459E-02
rms(prec ) = 0.14707E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
7.7259 3.9180 2.8744 2.0123 2.0123 1.6055 1.2289 1.2289 0.9511 0.9511
1.1067 1.1067 0.5025 0.5025 0.9165 0.9165 0.7862 0.6854 0.3408 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.61273236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76097976
PAW double counting = 8546.00620762 -8557.92792289
entropy T*S EENTRO = -0.00711825
eigenvalues EBANDS = -1194.90930881
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51937541 eV
energy without entropy = -59.51225715 energy(sigma->0) = -59.51700265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.3975252E-04 (-0.5042580E-06)
number of electron 75.9999690 magnetization
augmentation part 11.1392250 magnetization
Broyden mixing:
rms(total) = 0.85975E-03 rms(broyden)= 0.81374E-03
rms(prec ) = 0.11761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
7.7944 4.1307 2.7310 2.2163 2.2163 1.4555 1.4555 1.1932 1.1932 0.9542
0.9542 0.5025 0.5025 0.3408 0.2914 1.0170 1.0170 0.9178 0.9178 0.6853
0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.61100975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76094463
PAW double counting = 8546.03091739 -8557.95241138
entropy T*S EENTRO = -0.00740763
eigenvalues EBANDS = -1194.91096795
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51941516 eV
energy without entropy = -59.51200753 energy(sigma->0) = -59.51694595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1042606E-04 (-0.1159369E-06)
number of electron 75.9999690 magnetization
augmentation part 11.1393177 magnetization
Broyden mixing:
rms(total) = 0.87862E-04 rms(broyden)= 0.85972E-04
rms(prec ) = 0.11640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
7.8899 4.2892 2.8833 2.3691 2.3209 1.4873 1.4873 1.2341 1.2341 0.9542
0.9542 0.5025 0.5025 0.3408 0.2914 1.0956 1.0956 0.9410 0.8869 0.8869
0.6874 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.61035263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76093478
PAW double counting = 8546.06055175 -8557.98203009
entropy T*S EENTRO = -0.00729507
eigenvalues EBANDS = -1194.91175385
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51942558 eV
energy without entropy = -59.51213052 energy(sigma->0) = -59.51699390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.4349230E-05 (-0.1465898E-07)
number of electron 75.9999690 magnetization
augmentation part 11.1393177 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1835.43801574
-Hartree energ DENC = -7455.60938289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76091698
PAW double counting = 8546.07959787 -8558.00113309
entropy T*S EENTRO = -0.00730196
eigenvalues EBANDS = -1194.91264638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51942993 eV
energy without entropy = -59.51212797 energy(sigma->0) = -59.51699595
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.8738 2 -95.8124 3 -77.6761 4 -86.6860 5 -86.7513
6 -86.8156 7 -84.9758 8 -84.8231 9 -88.5530 10 -84.8584
11 -86.2508 12 -83.4344
E-fermi : -7.1017 XC(G=0): -2.1902 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4379 2.00000
2 -31.3578 2.00000
3 -30.7608 2.00000
4 -30.6455 2.00000
5 -30.2890 2.00000
6 -29.3314 2.00000
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14 -13.7189 2.00000
15 -13.2524 2.00000
16 -12.9246 2.00000
17 -12.8127 2.00000
18 -12.0212 2.00000
19 -11.7601 2.00000
20 -11.5873 2.00000
21 -11.5488 2.00000
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23 -11.4541 2.00000
24 -11.0362 2.00000
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34 -8.7301 2.00000
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36 -7.7240 2.00010
37 -7.5252 2.01073
38 -7.2287 1.87025
39 -6.9691 0.10717
40 -1.5248 0.00000
41 -1.2940 0.00000
42 -0.2137 0.00000
43 0.5366 0.00000
44 0.9217 0.00000
45 1.2054 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4391 2.00000
2 -31.3593 2.00000
3 -30.7620 2.00000
4 -30.6467 2.00000
5 -30.2902 2.00000
6 -29.3328 2.00000
7 -28.7716 2.00000
8 -28.7213 2.00000
9 -26.4249 2.00000
10 -21.0678 2.00000
11 -15.4354 2.00000
12 -14.0331 2.00000
13 -14.0060 2.00000
14 -13.7199 2.00000
15 -13.2535 2.00000
16 -12.9254 2.00000
17 -12.8141 2.00000
18 -12.0222 2.00000
19 -11.7611 2.00000
20 -11.5887 2.00000
21 -11.5502 2.00000
22 -11.5286 2.00000
23 -11.4552 2.00000
24 -11.0377 2.00000
25 -10.9852 2.00000
26 -10.7489 2.00000
27 -10.5689 2.00000
28 -10.5232 2.00000
29 -9.9576 2.00000
30 -9.9279 2.00000
31 -9.6641 2.00000
32 -9.1373 2.00000
33 -8.9357 2.00000
34 -8.7315 2.00000
35 -7.8712 2.00000
36 -7.7259 2.00009
37 -7.5268 2.01045
38 -7.2302 1.87643
39 -6.9713 0.11599
40 -1.5400 0.00000
41 -1.2711 0.00000
42 -0.2008 0.00000
43 0.5660 0.00000
44 0.7939 0.00000
45 1.2098 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4392 2.00000
2 -31.3592 2.00000
3 -30.7619 2.00000
4 -30.6469 2.00000
5 -30.2904 2.00000
6 -29.3329 2.00000
7 -28.7716 2.00000
8 -28.7210 2.00000
9 -26.4248 2.00000
10 -21.0678 2.00000
11 -15.4356 2.00000
12 -14.0330 2.00000
13 -14.0047 2.00000
14 -13.7219 2.00000
15 -13.2540 2.00000
16 -12.9250 2.00000
17 -12.8137 2.00000
18 -12.0173 2.00000
19 -11.7608 2.00000
20 -11.5925 2.00000
21 -11.5572 2.00000
22 -11.5251 2.00000
23 -11.4498 2.00000
24 -11.0436 2.00000
25 -10.9845 2.00000
26 -10.7469 2.00000
27 -10.5681 2.00000
28 -10.5243 2.00000
29 -9.9582 2.00000
30 -9.9286 2.00000
31 -9.6650 2.00000
32 -9.1338 2.00000
33 -8.9361 2.00000
34 -8.7316 2.00000
35 -7.8722 2.00000
36 -7.7267 2.00009
37 -7.5263 2.01054
38 -7.2299 1.87520
39 -6.9723 0.12015
40 -1.4975 0.00000
41 -1.2180 0.00000
42 -0.4850 0.00000
43 0.6834 0.00000
44 1.0527 0.00000
45 1.2589 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4391 2.00000
2 -31.3588 2.00000
3 -30.7623 2.00000
4 -30.6470 2.00000
5 -30.2902 2.00000
6 -29.3327 2.00000
7 -28.7717 2.00000
8 -28.7213 2.00000
9 -26.4249 2.00000
10 -21.0678 2.00000
11 -15.4355 2.00000
12 -14.0329 2.00000
13 -14.0058 2.00000
14 -13.7200 2.00000
15 -13.2538 2.00000
16 -12.9255 2.00000
17 -12.8140 2.00000
18 -12.0222 2.00000
19 -11.7610 2.00000
20 -11.5882 2.00000
21 -11.5500 2.00000
22 -11.5284 2.00000
23 -11.4554 2.00000
24 -11.0378 2.00000
25 -10.9855 2.00000
26 -10.7491 2.00000
27 -10.5693 2.00000
28 -10.5233 2.00000
29 -9.9574 2.00000
30 -9.9279 2.00000
31 -9.6641 2.00000
32 -9.1374 2.00000
33 -8.9357 2.00000
34 -8.7320 2.00000
35 -7.8712 2.00000
36 -7.7255 2.00009
37 -7.5266 2.01047
38 -7.2302 1.87635
39 -6.9710 0.11493
40 -1.5205 0.00000
41 -1.2793 0.00000
42 -0.1978 0.00000
43 0.4281 0.00000
44 0.8473 0.00000
45 1.2613 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4391 2.00000
2 -31.3589 2.00000
3 -30.7621 2.00000
4 -30.6467 2.00000
5 -30.2902 2.00000
6 -29.3328 2.00000
7 -28.7715 2.00000
8 -28.7210 2.00000
9 -26.4249 2.00000
10 -21.0678 2.00000
11 -15.4356 2.00000
12 -14.0328 2.00000
13 -14.0050 2.00000
14 -13.7217 2.00000
15 -13.2539 2.00000
16 -12.9250 2.00000
17 -12.8136 2.00000
18 -12.0173 2.00000
19 -11.7607 2.00000
20 -11.5922 2.00000
21 -11.5572 2.00000
22 -11.5250 2.00000
23 -11.4497 2.00000
24 -11.0437 2.00000
25 -10.9843 2.00000
26 -10.7468 2.00000
27 -10.5681 2.00000
28 -10.5244 2.00000
29 -9.9585 2.00000
30 -9.9285 2.00000
31 -9.6649 2.00000
32 -9.1339 2.00000
33 -8.9354 2.00000
34 -8.7315 2.00000
35 -7.8716 2.00000
36 -7.7264 2.00009
37 -7.5262 2.01055
38 -7.2294 1.87308
39 -6.9721 0.11909
40 -1.5142 0.00000
41 -1.1932 0.00000
42 -0.4518 0.00000
43 0.7012 0.00000
44 0.9694 0.00000
45 1.2317 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4390 2.00000
2 -31.3592 2.00000
3 -30.7621 2.00000
4 -30.6466 2.00000
5 -30.2906 2.00000
6 -29.3323 2.00000
7 -28.7716 2.00000
8 -28.7211 2.00000
9 -26.4248 2.00000
10 -21.0678 2.00000
11 -15.4355 2.00000
12 -14.0331 2.00000
13 -14.0046 2.00000
14 -13.7216 2.00000
15 -13.2540 2.00000
16 -12.9247 2.00000
17 -12.8135 2.00000
18 -12.0173 2.00000
19 -11.7605 2.00000
20 -11.5924 2.00000
21 -11.5574 2.00000
22 -11.5251 2.00000
23 -11.4497 2.00000
24 -11.0436 2.00000
25 -10.9842 2.00000
26 -10.7469 2.00000
27 -10.5681 2.00000
28 -10.5243 2.00000
29 -9.9586 2.00000
30 -9.9287 2.00000
31 -9.6651 2.00000
32 -9.1336 2.00000
33 -8.9356 2.00000
34 -8.7313 2.00000
35 -7.8721 2.00000
36 -7.7271 2.00009
37 -7.5262 2.01055
38 -7.2296 1.87364
39 -6.9723 0.11998
40 -1.4946 0.00000
41 -1.2011 0.00000
42 -0.4562 0.00000
43 0.5627 0.00000
44 1.1231 0.00000
45 1.2037 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4391 2.00000
2 -31.3592 2.00000
3 -30.7619 2.00000
4 -30.6468 2.00000
5 -30.2903 2.00000
6 -29.3324 2.00000
7 -28.7717 2.00000
8 -28.7212 2.00000
9 -26.4248 2.00000
10 -21.0679 2.00000
11 -15.4353 2.00000
12 -14.0330 2.00000
13 -14.0058 2.00000
14 -13.7200 2.00000
15 -13.2535 2.00000
16 -12.9255 2.00000
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20 -11.5884 2.00000
21 -11.5500 2.00000
22 -11.5286 2.00000
23 -11.4553 2.00000
24 -11.0380 2.00000
25 -10.9852 2.00000
26 -10.7491 2.00000
27 -10.5688 2.00000
28 -10.5230 2.00000
29 -9.9571 2.00000
30 -9.9278 2.00000
31 -9.6644 2.00000
32 -9.1372 2.00000
33 -8.9357 2.00000
34 -8.7317 2.00000
35 -7.8713 2.00000
36 -7.7259 2.00009
37 -7.5265 2.01049
38 -7.2300 1.87554
39 -6.9712 0.11565
40 -1.5336 0.00000
41 -1.2551 0.00000
42 -0.1854 0.00000
43 0.4861 0.00000
44 0.8817 0.00000
45 1.0898 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4381 2.00000
2 -31.3582 2.00000
3 -30.7609 2.00000
4 -30.6457 2.00000
5 -30.2893 2.00000
6 -29.3316 2.00000
7 -28.7706 2.00000
8 -28.7199 2.00000
9 -26.4237 2.00000
10 -21.0675 2.00000
11 -15.4350 2.00000
12 -14.0322 2.00000
13 -14.0040 2.00000
14 -13.7211 2.00000
15 -13.2531 2.00000
16 -12.9240 2.00000
17 -12.8125 2.00000
18 -12.0166 2.00000
19 -11.7597 2.00000
20 -11.5914 2.00000
21 -11.5564 2.00000
22 -11.5241 2.00000
23 -11.4489 2.00000
24 -11.0425 2.00000
25 -10.9834 2.00000
26 -10.7459 2.00000
27 -10.5667 2.00000
28 -10.5234 2.00000
29 -9.9574 2.00000
30 -9.9275 2.00000
31 -9.6640 2.00000
32 -9.1324 2.00000
33 -8.9343 2.00000
34 -8.7301 2.00000
35 -7.8706 2.00000
36 -7.7258 2.00009
37 -7.5250 2.01077
38 -7.2281 1.86765
39 -6.9707 0.11357
40 -1.5085 0.00000
41 -1.1768 0.00000
42 -0.4263 0.00000
43 0.6079 0.00000
44 1.0788 0.00000
45 1.3005 0.00000
--------------------------------------------------------------------------------------------------------
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
19.981 27.887 0.002 0.001 -0.004 0.005 0.001 -0.007
27.887 38.926 0.003 0.001 -0.005 0.006 0.002 -0.010
0.002 0.003 4.396 -0.001 0.002 8.204 -0.001 0.003
0.001 0.001 -0.001 4.399 0.000 -0.001 8.209 0.000
-0.004 -0.005 0.002 0.000 4.399 0.003 0.000 8.210
0.005 0.006 8.204 -0.001 0.003 15.321 -0.002 0.006
0.001 0.002 -0.001 8.209 0.000 -0.002 15.330 0.001
-0.007 -0.010 0.003 0.000 8.210 0.006 0.001 15.331
total augmentation occupancy for first ion, spin component: 1
12.442 -6.755 1.189 0.510 -0.692 -0.478 -0.200 0.277
-6.755 3.925 -0.809 -0.327 0.479 0.301 0.122 -0.179
1.189 -0.809 4.523 -0.449 0.893 -1.416 0.182 -0.383
0.510 -0.327 -0.449 6.255 0.104 0.183 -2.142 -0.045
-0.692 0.479 0.893 0.104 6.310 -0.384 -0.044 -2.149
-0.478 0.301 -1.416 0.183 -0.384 0.474 -0.072 0.158
-0.200 0.122 0.182 -2.142 -0.044 -0.072 0.769 0.017
0.277 -0.179 -0.383 -0.045 -2.149 0.158 0.017 0.769
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 100.67667 3044.85752 -1310.10095 56.04522 -44.80431 -248.56273
Hartree 1926.18881 4794.22670 735.19320 -13.06697 16.86109 -164.58075
E(xc) -406.79832 -407.41992 -407.83744 0.18021 -0.13153 -0.37568
Local -3098.80552 -8945.69793 -512.47593 -25.97813 25.83640 400.58461
n-local -306.13908 -308.80700 -302.22844 1.58154 0.26598 0.00168
augment 149.40749 153.27437 150.27758 -1.70081 0.73530 1.36081
Kinetic 1600.93325 1640.27890 1614.73017 -13.99650 0.98317 11.10369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4580512 -9.2087170 -12.3631797 3.0645679 -0.2539051 -0.4683607
in kB -23.1643619 -14.7539975 -19.8080062 4.9099812 -0.4068009 -0.7503969
external PRESSURE = -19.2421219 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
-----------------------------------------------------------------------------------------------
0.435E+02 -.365E+02 0.677E+01 -.428E+02 0.364E+02 -.632E+01 -.285E+00 0.264E+00 -.925E+00 -.763E-04 0.336E-03 -.605E-04
-.746E+01 0.737E+02 -.953E+01 -.875E-01 -.762E+02 0.982E+01 0.810E+01 0.185E+01 0.423E-01 0.255E-03 -.503E-03 0.273E-03
0.480E+02 0.245E+01 -.134E+03 -.627E+02 -.271E+02 0.156E+03 0.153E+02 0.250E+02 -.221E+02 0.185E-03 -.826E-04 0.450E-03
0.373E+02 -.190E+03 0.336E+03 -.333E+02 0.215E+03 -.380E+03 -.413E+01 -.254E+02 0.444E+02 0.172E-03 0.431E-03 -.294E-03
-.128E+03 -.205E+03 -.313E+03 0.154E+03 0.229E+03 0.350E+03 -.258E+02 -.243E+02 -.367E+02 0.171E-03 0.630E-03 0.260E-03
0.392E+03 -.501E+02 -.104E+03 -.442E+03 0.388E+02 0.118E+03 0.501E+02 0.113E+02 -.142E+02 0.628E-04 0.675E-04 0.104E-04
0.333E+03 -.345E+02 -.223E+03 -.362E+03 0.581E+02 0.242E+03 0.292E+02 -.240E+02 -.196E+02 -.616E-04 -.500E-03 0.180E-03
0.226E+02 0.250E+03 -.326E+03 -.180E+02 -.281E+03 0.360E+03 -.512E+01 0.306E+02 -.350E+02 0.838E-03 0.289E-05 -.290E-03
-.482E+03 -.151E+03 0.102E+03 0.531E+03 0.161E+03 -.121E+03 -.488E+02 -.100E+02 0.187E+02 0.114E-02 0.376E-03 -.330E-03
0.268E+03 0.199E+03 0.309E+03 -.297E+03 -.216E+03 -.342E+03 0.289E+02 0.160E+02 0.335E+02 0.263E-03 -.196E-03 0.759E-04
-.141E+03 -.148E+02 0.385E+03 0.164E+03 0.337E+02 -.410E+03 -.236E+02 -.180E+02 0.247E+02 0.638E-03 -.117E-02 0.142E-03
-.392E+03 0.169E+03 -.222E+02 0.408E+03 -.172E+03 0.230E+02 -.182E+02 0.396E+01 -.996E+00 0.698E-04 -.428E-03 0.142E-03
-----------------------------------------------------------------------------------------------
-.560E+01 0.127E+02 0.810E+01 -.171E-12 0.853E-13 -.995E-13 0.560E+01 -.127E+02 -.808E+01 0.366E-02 -.103E-02 0.557E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03099 7.70067 5.34799 0.409626 0.134453 -0.471699
3.39311 3.51292 5.13033 0.552061 -0.710698 0.328395
4.05361 6.14053 5.41060 0.561492 0.347533 0.279894
3.15530 8.47493 3.96477 -0.128339 -0.316584 0.462847
3.83475 8.44749 6.49556 -0.263269 0.028464 -0.091679
1.55234 7.38402 5.75872 -0.073908 0.045185 -0.046996
2.34476 4.57029 5.85038 0.629644 -0.462025 -0.356117
3.50744 2.44727 6.32952 -0.506136 -0.006675 -0.136783
5.25105 6.52689 4.91857 0.396153 0.502898 -0.019224
2.43404 2.91312 3.97981 0.583389 -0.445274 0.399637
4.23439 4.53017 4.10293 -0.695536 0.810354 -0.176156
5.45226 3.07922 5.18354 -1.465177 0.072369 -0.172118
-----------------------------------------------------------------------------------
total drift: 0.003309 -0.011586 0.016997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5194299337 eV
energy without entropy= -59.5121279727 energy(sigma->0) = -59.51699595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.633 0.929 0.478 2.040
2 0.584 0.847 0.459 1.891
3 1.105 1.767 0.030 2.901
4 1.478 3.734 0.006 5.218
5 1.479 3.734 0.006 5.219
6 1.478 3.742 0.007 5.227
7 1.474 3.739 0.005 5.219
8 1.477 3.741 0.006 5.223
9 1.498 3.634 0.016 5.147
10 1.474 3.745 0.005 5.225
11 1.490 3.692 0.005 5.187
12 1.488 3.622 0.001 5.111
--------------------------------------------------
tot 15.66 36.93 1.02 53.61
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 199.368
User time (sec): 198.316
System time (sec): 1.052
Elapsed time (sec): 199.544
Maximum memory used (kb): 915840.
Average memory used (kb): N/A
Minor page faults: 207110
Major page faults: 0
Voluntary context switches: 2981