./iterations/neb0_image05_iter33_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 00:44:59
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 0.305 0.768 0.537- 6 1.57 5 1.58 4 1.58 3 1.80
2 0.317 0.365 0.513- 8 1.56 10 1.57 7 1.60 11 1.67
3 0.390 0.609 0.531- 9 1.37 1 1.80
4 0.318 0.846 0.400- 1 1.58
5 0.385 0.845 0.649- 1 1.58
6 0.157 0.738 0.578- 1 1.57
7 0.214 0.457 0.594- 2 1.60
8 0.363 0.261 0.621- 2 1.56
9 0.517 0.642 0.491- 3 1.37
10 0.234 0.306 0.394- 2 1.57
11 0.443 0.423 0.420- 2 1.67
12 0.583 0.310 0.519-
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)
0.305041370 0.768279780 0.536931390
0.317308860 0.365229880 0.512882780
0.389546670 0.609289070 0.530895930
0.317721540 0.846098640 0.400125130
0.384598400 0.845265850 0.649364590
0.156863900 0.738175100 0.577957590
0.214333450 0.457306090 0.594479110
0.362645050 0.261464290 0.620853840
0.516732750 0.642060890 0.491203030
0.233920970 0.306490340 0.393789090
0.443124160 0.422768480 0.420141230
0.582566600 0.310323380 0.518647060
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)
0.30504137 0.76827978 0.53693139
0.31730886 0.36522988 0.51288278
0.38954667 0.60928907 0.53089593
0.31772154 0.84609864 0.40012513
0.38459840 0.84526585 0.64936459
0.15686390 0.73817510 0.57795759
0.21433345 0.45730609 0.59447911
0.36264505 0.26146429 0.62085384
0.51673275 0.64206089 0.49120303
0.23392097 0.30649034 0.39378909
0.44312416 0.42276848 0.42014123
0.58256660 0.31032338 0.51864706
position of ions in cartesian coordinates (Angst):
3.05041370 7.68279780 5.36931390
3.17308860 3.65229880 5.12882780
3.89546670 6.09289070 5.30895930
3.17721540 8.46098640 4.00125130
3.84598400 8.45265850 6.49364590
1.56863900 7.38175100 5.77957590
2.14333450 4.57306090 5.94479110
3.62645050 2.61464290 6.20853840
5.16732750 6.42060890 4.91203030
2.33920970 3.06490340 3.93789090
4.43124160 4.22768480 4.20141230
5.82566600 3.10323380 5.18647060
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2292
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 : 904
total energy-change (2. order) : 0.8048865E+03 (-0.2580528E+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 = 1768.30939052
-Hartree energ DENC = -7267.99798608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02849056
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00397139
eigenvalues EBANDS = -443.26329290
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.88649937 eV
energy without entropy = 804.89047076 energy(sigma->0) = 804.88782316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6995081E+03 (-0.6828268E+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 = 1768.30939052
-Hartree energ DENC = -7267.99798608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02849056
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01254831
eigenvalues EBANDS = -1142.76284264
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.37837271 eV
energy without entropy = 105.39092102 energy(sigma->0) = 105.38255548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1661771E+03 (-0.1654167E+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 = 1768.30939052
-Hartree energ DENC = -7267.99798608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02849056
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00154669
eigenvalues EBANDS = -1308.95404516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.79873481 eV
energy without entropy = -60.80028150 energy(sigma->0) = -60.79925037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4483243E+01 (-0.4470870E+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 = 1768.30939052
-Hartree energ DENC = -7267.99798608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02849056
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01164953
eigenvalues EBANDS = -1313.44739071
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.28197753 eV
energy without entropy = -65.29362706 energy(sigma->0) = -65.28586070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8723826E-01 (-0.8710272E-01)
number of electron 75.9999999 magnetization
augmentation part 12.0998696 magnetization
Broyden mixing:
rms(total) = 0.20858E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.25673E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7267.99798608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02849056
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1313.53457577
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.36921578 eV
energy without entropy = -65.38081211 energy(sigma->0) = -65.37308123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) : 0.1151755E+01 (-0.1009532E+02)
number of electron 75.9999989 magnetization
augmentation part 10.9780743 magnetization
Broyden mixing:
rms(total) = 0.21430E+01 rms(broyden)= 0.21355E+01
rms(prec ) = 0.27438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4899
0.4899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7372.21779402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02119742
PAW double counting = 6546.54343775 -6561.55522647
entropy T*S EENTRO = 0.04185874
eigenvalues EBANDS = -1212.09282810
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21746037 eV
energy without entropy = -64.25931910 energy(sigma->0) = -64.23141328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.4584806E+01 (-0.3679436E+01)
number of electron 76.0000009 magnetization
augmentation part 11.3036578 magnetization
Broyden mixing:
rms(total) = 0.10298E+01 rms(broyden)= 0.10201E+01
rms(prec ) = 0.13552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
1.3417 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7369.23780923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78180669
PAW double counting = 7030.48536256 -7044.49853442
entropy T*S EENTRO = 0.01162848
eigenvalues EBANDS = -1211.21700321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63265482 eV
energy without entropy = -59.64428330 energy(sigma->0) = -59.63653098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2637147E+00 (-0.1105026E+01)
number of electron 76.0000001 magnetization
augmentation part 11.0046694 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11829E+01
rms(prec ) = 0.16745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
1.5238 1.1183 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7380.36697259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55097433
PAW double counting = 8118.96641800 -8132.22471684
entropy T*S EENTRO = -0.04413173
eigenvalues EBANDS = -1201.29240563
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36894015 eV
energy without entropy = -59.32480842 energy(sigma->0) = -59.35422958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8654943E+00 (-0.3590576E+01)
number of electron 76.0000005 magnetization
augmentation part 11.3110337 magnetization
Broyden mixing:
rms(total) = 0.91863E+00 rms(broyden)= 0.90971E+00
rms(prec ) = 0.13408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
1.9155 0.9158 0.5525 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7381.44582298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57535545
PAW double counting = 8638.50079473 -8651.05268844
entropy T*S EENTRO = 0.01172162
eigenvalues EBANDS = -1201.86568915
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.23443446 eV
energy without entropy = -60.24615608 energy(sigma->0) = -60.23834167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.7469326E+00 (-0.4757341E-01)
number of electron 76.0000006 magnetization
augmentation part 11.2780449 magnetization
Broyden mixing:
rms(total) = 0.79014E+00 rms(broyden)= 0.78983E+00
rms(prec ) = 0.11762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
2.1506 1.0086 0.2688 0.6923 0.6923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7385.55033618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83542367
PAW double counting = 8919.37636606 -8931.79280729
entropy T*S EENTRO = 0.01322965
eigenvalues EBANDS = -1197.41127211
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48750190 eV
energy without entropy = -59.50073155 energy(sigma->0) = -59.49191179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7486101E+00 (-0.2081727E+00)
number of electron 76.0000003 magnetization
augmentation part 11.1507376 magnetization
Broyden mixing:
rms(total) = 0.21982E+00 rms(broyden)= 0.21091E+00
rms(prec ) = 0.28519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
2.1640 1.0223 0.6094 0.6094 0.2596 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.80613436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04504145
PAW double counting = 9085.23399462 -9097.51413205
entropy T*S EENTRO = 0.06450307
eigenvalues EBANDS = -1194.80405885
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.73889182 eV
energy without entropy = -58.80339489 energy(sigma->0) = -58.76039284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.6161376E-01 (-0.1543137E-01)
number of electron 76.0000004 magnetization
augmentation part 11.1858025 magnetization
Broyden mixing:
rms(total) = 0.30205E+00 rms(broyden)= 0.30193E+00
rms(prec ) = 0.46613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
2.1305 1.0753 0.7294 0.7294 0.2695 0.5785 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.40823619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98656340
PAW double counting = 9088.90613294 -9101.15545204
entropy T*S EENTRO = 0.06794305
eigenvalues EBANDS = -1195.23935105
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80050558 eV
energy without entropy = -58.86844863 energy(sigma->0) = -58.82315326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1533810E-01 (-0.4232594E-01)
number of electron 75.9999999 magnetization
augmentation part 11.1113158 magnetization
Broyden mixing:
rms(total) = 0.34870E+00 rms(broyden)= 0.34651E+00
rms(prec ) = 0.51671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
2.1268 1.1171 0.7100 0.7100 0.8228 0.2679 0.3817 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7386.64024465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96773679
PAW double counting = 9073.03556963 -9085.24005533
entropy T*S EENTRO = -0.04171945
eigenvalues EBANDS = -1195.90834877
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78516748 eV
energy without entropy = -58.74344803 energy(sigma->0) = -58.77126099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) : 0.1477226E-01 (-0.1903321E-01)
number of electron 76.0000004 magnetization
augmentation part 11.1653795 magnetization
Broyden mixing:
rms(total) = 0.97856E-01 rms(broyden)= 0.95478E-01
rms(prec ) = 0.14135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
2.3192 1.7934 1.0349 0.6805 0.6805 0.4573 0.2715 0.3776 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7386.65953203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95718182
PAW double counting = 9068.87409965 -9081.05303998
entropy T*S EENTRO = 0.01761693
eigenvalues EBANDS = -1195.94861593
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77039522 eV
energy without entropy = -58.78801215 energy(sigma->0) = -58.77626753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1993745E-01 (-0.8334364E-02)
number of electron 76.0000002 magnetization
augmentation part 11.1317305 magnetization
Broyden mixing:
rms(total) = 0.20584E+00 rms(broyden)= 0.20526E+00
rms(prec ) = 0.30744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
2.3994 1.8239 1.0267 0.7244 0.7244 0.6381 0.6381 0.2737 0.3287 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7386.74290256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96870056
PAW double counting = 9068.47921300 -9080.57947803
entropy T*S EENTRO = -0.02577698
eigenvalues EBANDS = -1195.93198297
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79033267 eV
energy without entropy = -58.76455569 energy(sigma->0) = -58.78174034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4460863E-02 (-0.1328384E-01)
number of electron 76.0000004 magnetization
augmentation part 11.1781894 magnetization
Broyden mixing:
rms(total) = 0.16832E+00 rms(broyden)= 0.16686E+00
rms(prec ) = 0.25786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
2.2409 2.2409 0.7583 0.7583 0.8973 0.8973 0.5166 0.5166 0.3774 0.2748
0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.09620926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98008905
PAW double counting = 9067.67724905 -9079.77532368
entropy T*S EENTRO = 0.03269780
eigenvalues EBANDS = -1195.64626909
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78587181 eV
energy without entropy = -58.81856961 energy(sigma->0) = -58.79677108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) : 0.1577895E-02 (-0.2171596E-02)
number of electron 76.0000004 magnetization
augmentation part 11.1604107 magnetization
Broyden mixing:
rms(total) = 0.64887E-01 rms(broyden)= 0.64634E-01
rms(prec ) = 0.10186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
2.3673 2.2852 1.0173 0.9425 0.9425 0.7559 0.7559 0.5233 0.5233 0.2746
0.3515 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.26958954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98813875
PAW double counting = 9057.66354465 -9069.76601015
entropy T*S EENTRO = 0.02386634
eigenvalues EBANDS = -1195.46613828
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78429391 eV
energy without entropy = -58.80816025 energy(sigma->0) = -58.79224936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.6442362E-02 (-0.6415627E-03)
number of electron 76.0000004 magnetization
augmentation part 11.1701012 magnetization
Broyden mixing:
rms(total) = 0.12735E+00 rms(broyden)= 0.12730E+00
rms(prec ) = 0.19779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
2.5374 2.2554 1.2664 1.2664 1.1396 0.7512 0.7512 0.8254 0.5096 0.5096
0.2749 0.3712 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.28208173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98310765
PAW double counting = 9050.83869275 -9062.93818838
entropy T*S EENTRO = 0.03211859
eigenvalues EBANDS = -1195.46627946
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79073628 eV
energy without entropy = -58.82285486 energy(sigma->0) = -58.80144247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.6159908E-02 (-0.1486215E-01)
number of electron 76.0000002 magnetization
augmentation part 11.1227402 magnetization
Broyden mixing:
rms(total) = 0.20894E+00 rms(broyden)= 0.20766E+00
rms(prec ) = 0.31701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
2.5910 2.1344 2.1344 1.0520 1.0520 0.7563 0.7563 0.7489 0.5657 0.5657
0.4398 0.4030 0.3085 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.41930676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99346867
PAW double counting = 9045.52566491 -9057.63512419
entropy T*S EENTRO = -0.01111531
eigenvalues EBANDS = -1195.29237781
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79689618 eV
energy without entropy = -58.78578088 energy(sigma->0) = -58.79319108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7373644E-02 (-0.1060750E-01)
number of electron 76.0000003 magnetization
augmentation part 11.1620092 magnetization
Broyden mixing:
rms(total) = 0.81072E-01 rms(broyden)= 0.79552E-01
rms(prec ) = 0.12297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
3.0874 2.3573 1.9709 1.0758 1.0758 1.0310 0.7493 0.7493 0.6354 0.6354
0.4910 0.4910 0.3834 0.2750 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.48371243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99119519
PAW double counting = 9048.76296966 -9060.87716128
entropy T*S EENTRO = 0.02573476
eigenvalues EBANDS = -1195.25044276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78952254 eV
energy without entropy = -58.81525731 energy(sigma->0) = -58.79810080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.4692720E-02 (-0.5714070E-03)
number of electron 76.0000003 magnetization
augmentation part 11.1534562 magnetization
Broyden mixing:
rms(total) = 0.13537E-01 rms(broyden)= 0.13412E-01
rms(prec ) = 0.18580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
3.2767 2.2625 1.5822 1.4701 1.4701 1.0343 0.7513 0.7513 0.6113 0.6113
0.5648 0.5075 0.5075 0.3856 0.3092 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.32502143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98242329
PAW double counting = 9044.82996822 -9056.94070410
entropy T*S EENTRO = 0.01305217
eigenvalues EBANDS = -1195.39582771
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79421526 eV
energy without entropy = -58.80726743 energy(sigma->0) = -58.79856598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9410159E-03 (-0.3738322E-03)
number of electron 76.0000003 magnetization
augmentation part 11.1462969 magnetization
Broyden mixing:
rms(total) = 0.44015E-01 rms(broyden)= 0.43836E-01
rms(prec ) = 0.67773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
4.3477 2.4401 1.9984 1.5689 1.5689 0.7512 0.7512 0.9420 0.9420 0.9436
0.5710 0.5710 0.4695 0.4695 0.3823 0.2750 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.26781269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98054748
PAW double counting = 9047.43040881 -9059.53883285
entropy T*S EENTRO = 0.00530441
eigenvalues EBANDS = -1195.44666575
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79515628 eV
energy without entropy = -58.80046069 energy(sigma->0) = -58.79692441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.2631179E-03 (-0.1242163E-04)
number of electron 76.0000003 magnetization
augmentation part 11.1460701 magnetization
Broyden mixing:
rms(total) = 0.43613E-01 rms(broyden)= 0.43602E-01
rms(prec ) = 0.67355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
5.2925 2.4728 2.0656 1.5666 1.5666 0.7496 0.7496 1.0117 0.9545 0.9545
0.6065 0.6065 0.6502 0.4847 0.4847 0.2750 0.3094 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.24105679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97854733
PAW double counting = 9048.64862535 -9060.75763258
entropy T*S EENTRO = 0.00614216
eigenvalues EBANDS = -1195.47193916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79541939 eV
energy without entropy = -58.80156155 energy(sigma->0) = -58.79746678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3079409E-03 (-0.2120800E-03)
number of electron 76.0000003 magnetization
augmentation part 11.1517881 magnetization
Broyden mixing:
rms(total) = 0.32610E-02 rms(broyden)= 0.18047E-02
rms(prec ) = 0.25912E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
5.6376 2.6373 2.3397 1.5138 1.5138 1.1311 0.7503 0.7503 0.9791 0.8287
0.8287 0.5965 0.5965 0.6448 0.4790 0.4790 0.2750 0.3831 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.24030971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97740916
PAW double counting = 9050.49604955 -9062.60486684
entropy T*S EENTRO = 0.01250092
eigenvalues EBANDS = -1195.47778883
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79511145 eV
energy without entropy = -58.80761237 energy(sigma->0) = -58.79927843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.6933400E-03 (-0.3614625E-05)
number of electron 76.0000003 magnetization
augmentation part 11.1521854 magnetization
Broyden mixing:
rms(total) = 0.25551E-02 rms(broyden)= 0.24425E-02
rms(prec ) = 0.35305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
6.4043 2.8436 2.2642 2.0089 1.4825 1.4825 0.7504 0.7504 1.0613 0.9345
0.9345 0.7168 0.5985 0.5985 0.2750 0.3094 0.3832 0.4804 0.4804 0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.24417278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97710040
PAW double counting = 9051.29670939 -9063.40582792
entropy T*S EENTRO = 0.01318791
eigenvalues EBANDS = -1195.47469610
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79580479 eV
energy without entropy = -58.80899270 energy(sigma->0) = -58.80020076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.1344621E-03 (-0.3405213E-05)
number of electron 76.0000003 magnetization
augmentation part 11.1527780 magnetization
Broyden mixing:
rms(total) = 0.60701E-02 rms(broyden)= 0.60520E-02
rms(prec ) = 0.93189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
6.5789 3.0728 2.2319 2.2319 1.5613 1.5613 1.1396 1.1396 0.7503 0.7503
0.9550 0.9550 0.7958 0.5923 0.5923 0.2750 0.3094 0.3833 0.4803 0.4803
0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.24406104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97691699
PAW double counting = 9050.91793547 -9063.02716557
entropy T*S EENTRO = 0.01357454
eigenvalues EBANDS = -1195.47503395
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79593926 eV
energy without entropy = -58.80951379 energy(sigma->0) = -58.80046410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.6525081E-04 (-0.8279917E-06)
number of electron 76.0000003 magnetization
augmentation part 11.1529272 magnetization
Broyden mixing:
rms(total) = 0.72813E-02 rms(broyden)= 0.72789E-02
rms(prec ) = 0.11258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
7.0541 3.2364 2.5349 2.5349 1.4995 1.4995 1.2711 1.2711 0.7503 0.7503
0.9473 0.9473 0.8659 0.7593 0.5939 0.5939 0.2750 0.3094 0.3832 0.4802
0.4802 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.25230774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97723328
PAW double counting = 9050.74830886 -9062.85791004
entropy T*S EENTRO = 0.01376432
eigenvalues EBANDS = -1195.46698749
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79600451 eV
energy without entropy = -58.80976883 energy(sigma->0) = -58.80059261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2285835E-05 (-0.6350044E-05)
number of electron 76.0000003 magnetization
augmentation part 11.1529272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1768.30939052
-Hartree energ DENC = -7387.24513369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97703459
PAW double counting = 9050.35447860 -9062.46373661
entropy T*S EENTRO = 0.01260594
eigenvalues EBANDS = -1195.47314993
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79600679 eV
energy without entropy = -58.80861273 energy(sigma->0) = -58.80020877
--------------------------------------------------------------------------------------------------------
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 -96.3330 2 -96.1219 3 -76.6307 4 -86.4109 5 -86.3856
6 -86.5118 7 -85.6714 8 -85.6566 9 -87.8806 10 -85.6427
11 -86.1670 12 -83.3536
E-fermi : -6.9422 XC(G=0): -2.1947 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5717 2.00000
2 -31.0881 2.00000
3 -30.6190 2.00000
4 -30.4780 2.00000
5 -30.3603 2.00000
6 -29.8887 2.00000
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18 -12.3480 2.00000
19 -12.1360 2.00000
20 -11.8890 2.00000
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22 -11.3003 2.00000
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24 -11.0623 2.00000
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34 -9.4400 2.00000
35 -7.5667 2.00009
36 -7.1625 2.06541
37 -7.0796 1.91060
38 -7.0746 1.89197
39 -6.8119 0.11662
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43 0.9527 0.00000
44 1.0128 0.00000
45 1.2431 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.5729 2.00000
2 -31.0897 2.00000
3 -30.6204 2.00000
4 -30.4792 2.00000
5 -30.3616 2.00000
6 -29.8901 2.00000
7 -29.6806 2.00000
8 -29.5458 2.00000
9 -26.0032 2.00000
10 -20.6300 2.00000
11 -14.9611 2.00000
12 -14.1898 2.00000
13 -13.6271 2.00000
14 -13.2564 2.00000
15 -12.8607 2.00000
16 -12.6030 2.00000
17 -12.4879 2.00000
18 -12.3494 2.00000
19 -12.1369 2.00000
20 -11.8898 2.00000
21 -11.3467 2.00000
22 -11.3017 2.00000
23 -11.2876 2.00000
24 -11.0632 2.00000
25 -10.7875 2.00000
26 -10.7176 2.00000
27 -10.6919 2.00000
28 -10.6184 2.00000
29 -10.5119 2.00000
30 -10.2975 2.00000
31 -10.2578 2.00000
32 -9.8036 2.00000
33 -9.5090 2.00000
34 -9.4414 2.00000
35 -7.5685 2.00009
36 -7.1641 2.06617
37 -7.0815 1.91735
38 -7.0765 1.89904
39 -6.8137 0.12355
40 -1.3654 0.00000
41 -0.9364 0.00000
42 0.1045 0.00000
43 0.8090 0.00000
44 1.0169 0.00000
45 1.2710 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.5730 2.00000
2 -31.0895 2.00000
3 -30.6205 2.00000
4 -30.4790 2.00000
5 -30.3618 2.00000
6 -29.8899 2.00000
7 -29.6812 2.00000
8 -29.5455 2.00000
9 -26.0032 2.00000
10 -20.6300 2.00000
11 -14.9613 2.00000
12 -14.1900 2.00000
13 -13.6268 2.00000
14 -13.2561 2.00000
15 -12.8601 2.00000
16 -12.6040 2.00000
17 -12.4864 2.00000
18 -12.3512 2.00000
19 -12.1369 2.00000
20 -11.8898 2.00000
21 -11.3438 2.00000
22 -11.3020 2.00000
23 -11.2872 2.00000
24 -11.0621 2.00000
25 -10.7908 2.00000
26 -10.7173 2.00000
27 -10.6933 2.00000
28 -10.6144 2.00000
29 -10.5166 2.00000
30 -10.2977 2.00000
31 -10.2572 2.00000
32 -9.8036 2.00000
33 -9.5078 2.00000
34 -9.4416 2.00000
35 -7.5691 2.00009
36 -7.1636 2.06594
37 -7.0813 1.91677
38 -7.0763 1.89814
39 -6.8140 0.12495
40 -1.3364 0.00000
41 -0.7764 0.00000
42 -0.3662 0.00000
43 1.1159 0.00000
44 1.1854 0.00000
45 1.3652 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.5730 2.00000
2 -31.0891 2.00000
3 -30.6206 2.00000
4 -30.4794 2.00000
5 -30.3619 2.00000
6 -29.8896 2.00000
7 -29.6807 2.00000
8 -29.5459 2.00000
9 -26.0032 2.00000
10 -20.6300 2.00000
11 -14.9611 2.00000
12 -14.1897 2.00000
13 -13.6271 2.00000
14 -13.2564 2.00000
15 -12.8610 2.00000
16 -12.6032 2.00000
17 -12.4876 2.00000
18 -12.3494 2.00000
19 -12.1372 2.00000
20 -11.8898 2.00000
21 -11.3462 2.00000
22 -11.3016 2.00000
23 -11.2871 2.00000
24 -11.0633 2.00000
25 -10.7880 2.00000
26 -10.7175 2.00000
27 -10.6920 2.00000
28 -10.6187 2.00000
29 -10.5120 2.00000
30 -10.2979 2.00000
31 -10.2579 2.00000
32 -9.8036 2.00000
33 -9.5088 2.00000
34 -9.4412 2.00000
35 -7.5679 2.00009
36 -7.1642 2.06620
37 -7.0813 1.91658
38 -7.0763 1.89846
39 -6.8131 0.12132
40 -1.3455 0.00000
41 -0.9400 0.00000
42 0.1080 0.00000
43 0.5805 0.00000
44 1.1223 0.00000
45 1.3747 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.5730 2.00000
2 -31.0892 2.00000
3 -30.6204 2.00000
4 -30.4791 2.00000
5 -30.3617 2.00000
6 -29.8897 2.00000
7 -29.6809 2.00000
8 -29.5457 2.00000
9 -26.0031 2.00000
10 -20.6300 2.00000
11 -14.9612 2.00000
12 -14.1900 2.00000
13 -13.6267 2.00000
14 -13.2561 2.00000
15 -12.8600 2.00000
16 -12.6039 2.00000
17 -12.4863 2.00000
18 -12.3512 2.00000
19 -12.1369 2.00000
20 -11.8899 2.00000
21 -11.3438 2.00000
22 -11.3016 2.00000
23 -11.2873 2.00000
24 -11.0620 2.00000
25 -10.7908 2.00000
26 -10.7172 2.00000
27 -10.6933 2.00000
28 -10.6142 2.00000
29 -10.5167 2.00000
30 -10.2978 2.00000
31 -10.2571 2.00000
32 -9.8035 2.00000
33 -9.5079 2.00000
34 -9.4416 2.00000
35 -7.5687 2.00009
36 -7.1632 2.06574
37 -7.0815 1.91736
38 -7.0759 1.89681
39 -6.8139 0.12450
40 -1.3524 0.00000
41 -0.7369 0.00000
42 -0.3269 0.00000
43 1.0529 0.00000
44 1.1556 0.00000
45 1.2680 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.5729 2.00000
2 -31.0895 2.00000
3 -30.6202 2.00000
4 -30.4791 2.00000
5 -30.3615 2.00000
6 -29.8900 2.00000
7 -29.6806 2.00000
8 -29.5459 2.00000
9 -26.0031 2.00000
10 -20.6300 2.00000
11 -14.9613 2.00000
12 -14.1901 2.00000
13 -13.6266 2.00000
14 -13.2559 2.00000
15 -12.8603 2.00000
16 -12.6038 2.00000
17 -12.4863 2.00000
18 -12.3510 2.00000
19 -12.1372 2.00000
20 -11.8895 2.00000
21 -11.3437 2.00000
22 -11.3018 2.00000
23 -11.2874 2.00000
24 -11.0621 2.00000
25 -10.7909 2.00000
26 -10.7174 2.00000
27 -10.6931 2.00000
28 -10.6139 2.00000
29 -10.5168 2.00000
30 -10.2981 2.00000
31 -10.2567 2.00000
32 -9.8034 2.00000
33 -9.5084 2.00000
34 -9.4413 2.00000
35 -7.5690 2.00009
36 -7.1631 2.06572
37 -7.0811 1.91587
38 -7.0760 1.89730
39 -6.8140 0.12493
40 -1.3353 0.00000
41 -0.7379 0.00000
42 -0.3252 0.00000
43 0.7821 0.00000
44 1.1250 0.00000
45 1.3693 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.5729 2.00000
2 -31.0895 2.00000
3 -30.6203 2.00000
4 -30.4790 2.00000
5 -30.3618 2.00000
6 -29.8899 2.00000
7 -29.6807 2.00000
8 -29.5457 2.00000
9 -26.0031 2.00000
10 -20.6300 2.00000
11 -14.9610 2.00000
12 -14.1895 2.00000
13 -13.6269 2.00000
14 -13.2564 2.00000
15 -12.8608 2.00000
16 -12.6030 2.00000
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19 -12.1370 2.00000
20 -11.8899 2.00000
21 -11.3464 2.00000
22 -11.3015 2.00000
23 -11.2878 2.00000
24 -11.0630 2.00000
25 -10.7876 2.00000
26 -10.7175 2.00000
27 -10.6924 2.00000
28 -10.6184 2.00000
29 -10.5118 2.00000
30 -10.2974 2.00000
31 -10.2576 2.00000
32 -9.8036 2.00000
33 -9.5089 2.00000
34 -9.4415 2.00000
35 -7.5686 2.00009
36 -7.1639 2.06608
37 -7.0812 1.91612
38 -7.0765 1.89898
39 -6.8136 0.12332
40 -1.3618 0.00000
41 -0.8999 0.00000
42 0.1235 0.00000
43 0.6916 0.00000
44 0.9919 0.00000
45 1.2688 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.5720 2.00000
2 -31.0885 2.00000
3 -30.6194 2.00000
4 -30.4779 2.00000
5 -30.3605 2.00000
6 -29.8889 2.00000
7 -29.6797 2.00000
8 -29.5447 2.00000
9 -26.0019 2.00000
10 -20.6296 2.00000
11 -14.9608 2.00000
12 -14.1895 2.00000
13 -13.6258 2.00000
14 -13.2553 2.00000
15 -12.8595 2.00000
16 -12.6030 2.00000
17 -12.4855 2.00000
18 -12.3504 2.00000
19 -12.1362 2.00000
20 -11.8889 2.00000
21 -11.3427 2.00000
22 -11.3009 2.00000
23 -11.2864 2.00000
24 -11.0609 2.00000
25 -10.7898 2.00000
26 -10.7161 2.00000
27 -10.6922 2.00000
28 -10.6132 2.00000
29 -10.5157 2.00000
30 -10.2968 2.00000
31 -10.2554 2.00000
32 -9.8024 2.00000
33 -9.5069 2.00000
34 -9.4402 2.00000
35 -7.5678 2.00009
36 -7.1621 2.06523
37 -7.0800 1.91187
38 -7.0749 1.89283
39 -6.8122 0.11756
40 -1.3480 0.00000
41 -0.7019 0.00000
42 -0.2906 0.00000
43 0.8764 0.00000
44 1.2146 0.00000
45 1.2990 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
19.928 27.812 0.006 0.001 -0.006 0.012 0.001 -0.011
27.812 38.821 0.008 0.001 -0.008 0.016 0.002 -0.015
0.006 0.008 4.391 -0.001 0.002 8.195 -0.001 0.003
0.001 0.001 -0.001 4.394 0.000 -0.001 8.200 0.000
-0.006 -0.008 0.002 0.000 4.395 0.003 0.000 8.201
0.012 0.016 8.195 -0.001 0.003 15.302 -0.002 0.006
0.001 0.002 -0.001 8.200 0.000 -0.002 15.312 0.000
-0.011 -0.015 0.003 0.000 8.201 0.006 0.000 15.313
total augmentation occupancy for first ion, spin component: 1
13.254 -7.232 1.068 0.343 -0.572 -0.440 -0.135 0.231
-7.232 4.194 -0.768 -0.226 0.419 0.291 0.084 -0.156
1.068 -0.768 5.190 -0.355 0.818 -1.657 0.150 -0.363
0.343 -0.226 -0.355 6.486 0.067 0.150 -2.235 -0.030
-0.572 0.419 0.818 0.067 6.427 -0.364 -0.030 -2.197
-0.440 0.291 -1.657 0.150 -0.364 0.560 -0.060 0.153
-0.135 0.084 0.150 -2.235 -0.030 -0.060 0.806 0.012
0.231 -0.156 -0.363 -0.030 -2.197 0.153 0.012 0.787
------------------------ 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 423.60363 2786.30495 -1441.60401 -70.09126 13.27829 -236.10852
Hartree 2201.57003 4578.48592 607.19163 -94.39231 39.09666 -164.96705
E(xc) -407.30253 -407.87838 -408.38034 0.22147 -0.03176 -0.39055
Local -3689.05627 -8480.25681 -253.63574 171.79401 -58.51397 396.07007
n-local -302.30520 -309.78114 -300.78786 -1.63705 -0.78961 1.43177
augment 147.91528 154.43104 150.21116 -0.21582 1.40518 0.09894
Kinetic 1597.08404 1651.39170 1616.28488 -5.62630 6.12362 5.30716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4123669 -7.2240839 -10.6416362 0.0527327 0.5684074 1.4418093
in kB -13.4781035 -11.5742634 -17.0497883 0.0844872 0.9106894 2.3100342
external PRESSURE = -14.0340517 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
-----------------------------------------------------------------------------------------------
0.382E+02 -.427E+02 -.314E-01 -.367E+02 0.411E+02 0.146E+00 -.119E+01 0.186E+01 -.329E+00 0.922E-04 0.527E-03 0.460E-04
0.374E+02 0.429E+02 -.468E+01 -.417E+02 -.475E+02 0.490E+01 0.491E+01 0.542E+01 -.463E+00 0.405E-03 -.686E-03 0.339E-03
0.705E+02 0.335E+01 -.800E+02 -.874E+02 -.291E+02 0.936E+02 0.175E+02 0.260E+02 -.133E+02 0.679E-04 -.671E-03 -.279E-02
0.310E+02 -.200E+03 0.338E+03 -.266E+02 0.225E+03 -.383E+03 -.460E+01 -.254E+02 0.441E+02 0.455E-03 0.991E-03 -.572E-03
-.138E+03 -.208E+03 -.311E+03 0.164E+03 0.233E+03 0.348E+03 -.261E+02 -.248E+02 -.361E+02 0.414E-04 0.464E-03 0.186E-03
0.390E+03 -.648E+02 -.107E+03 -.439E+03 0.542E+02 0.121E+03 0.493E+02 0.107E+02 -.140E+02 0.785E-03 -.172E-03 0.546E-03
0.334E+03 -.209E+02 -.232E+03 -.365E+03 0.463E+02 0.257E+03 0.309E+02 -.256E+02 -.252E+02 0.211E-03 -.784E-03 -.396E-03
-.181E+02 0.267E+03 -.313E+03 0.348E+02 -.302E+03 0.349E+03 -.168E+02 0.339E+02 -.360E+02 0.223E-02 0.724E-04 -.478E-03
-.464E+03 -.144E+03 0.930E+02 0.513E+03 0.151E+03 -.107E+03 -.480E+02 -.668E+01 0.144E+02 0.427E-03 -.393E-03 -.943E-03
0.271E+03 0.188E+03 0.319E+03 -.298E+03 -.207E+03 -.358E+03 0.264E+02 0.184E+02 0.391E+02 0.574E-03 -.258E-03 -.296E-03
-.175E+03 0.161E+02 0.345E+03 0.208E+03 -.228E+01 -.368E+03 -.338E+02 -.142E+02 0.231E+02 0.890E-03 -.699E-03 0.119E-02
-.371E+03 0.163E+03 -.413E+02 0.376E+03 -.164E+03 0.422E+02 -.404E+01 0.129E+01 -.841E+00 0.107E-02 -.158E-02 0.315E-03
-----------------------------------------------------------------------------------------------
0.549E+01 -.916E+00 0.551E+01 0.000E+00 0.853E-13 -.284E-13 -.550E+01 0.959E+00 -.549E+01 0.725E-02 -.318E-02 -.285E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05041 7.68280 5.36931 0.331459 0.175607 -0.215573
3.17309 3.65230 5.12883 0.686525 0.810584 -0.245379
3.89547 6.09289 5.30896 0.579322 0.213741 0.262318
3.17722 8.46099 4.00125 -0.161291 0.034539 -0.049083
3.84598 8.45266 6.49365 -0.090408 0.219145 0.204196
1.56864 7.38175 5.77958 -0.332994 0.111170 0.025310
2.14333 4.57306 5.94479 -0.089148 -0.207418 -0.277677
3.62645 2.61464 6.20854 -0.096501 -0.435602 0.175329
5.16733 6.42061 4.91203 0.138000 0.306893 0.068353
2.33921 3.06490 3.93789 -0.601542 -0.580535 -0.300709
4.43124 4.22768 4.20141 -1.035027 -0.314767 0.324916
5.82567 3.10323 5.18647 0.671605 -0.333355 0.027998
-----------------------------------------------------------------------------------
total drift: -0.004456 0.040454 0.010924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.7960067919 eV
energy without entropy= -58.8086127308 energy(sigma->0) = -58.80020877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.639 0.960 0.506 2.106
2 0.605 0.920 0.523 2.048
3 1.082 1.835 0.027 2.944
4 1.477 3.744 0.006 5.227
5 1.477 3.744 0.006 5.227
6 1.477 3.748 0.007 5.231
7 1.476 3.748 0.006 5.229
8 1.477 3.752 0.007 5.235
9 1.497 3.630 0.014 5.141
10 1.474 3.759 0.006 5.240
11 1.491 3.686 0.006 5.183
12 1.496 3.568 0.001 5.066
--------------------------------------------------
tot 15.67 37.09 1.11 53.88
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 205.425
User time (sec): 204.409
System time (sec): 1.016
Elapsed time (sec): 205.628
Maximum memory used (kb): 917856.
Average memory used (kb): N/A
Minor page faults: 204080
Major page faults: 0
Voluntary context switches: 4460