./iterations/neb0_image03_iter2_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 2024.09.19 22:56:48
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 0.306 0.762 0.540- 6 1.56 5 1.58 4 1.58 3 1.73
2 0.293 0.388 0.544- 8 1.46 7 1.49 10 1.55
3 0.373 0.604 0.524- 9 1.41 1 1.73
4 0.315 0.843 0.405- 1 1.58
5 0.384 0.841 0.652- 1 1.58
6 0.157 0.743 0.583- 1 1.56
7 0.169 0.437 0.611- 2 1.49
8 0.344 0.283 0.632- 2 1.46
9 0.504 0.619 0.475- 3 1.41
10 0.271 0.335 0.401- 2 1.55
11 0.499 0.387 0.390- 12 1.59
12 0.609 0.330 0.490- 11 1.59
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)
0.305660590 0.762443350 0.540459900
0.292945740 0.388402710 0.544443700
0.372679700 0.604131400 0.524106360
0.314698990 0.843271510 0.404940040
0.384235200 0.841107640 0.652089740
0.156576450 0.742529680 0.582833500
0.169216300 0.436770420 0.611235050
0.344352710 0.283160610 0.631712300
0.503964980 0.618699140 0.475105680
0.271143080 0.335019960 0.401007550
0.499431060 0.386894210 0.389580360
0.609498930 0.330321160 0.489756560
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)
0.30566059 0.76244335 0.54045990
0.29294574 0.38840271 0.54444370
0.37267970 0.60413140 0.52410636
0.31469899 0.84327151 0.40494004
0.38423520 0.84110764 0.65208974
0.15657645 0.74252968 0.58283350
0.16921630 0.43677042 0.61123505
0.34435271 0.28316061 0.63171230
0.50396498 0.61869914 0.47510568
0.27114308 0.33501996 0.40100755
0.49943106 0.38689421 0.38958036
0.60949893 0.33032116 0.48975656
position of ions in cartesian coordinates (Angst):
3.05660590 7.62443350 5.40459900
2.92945740 3.88402710 5.44443700
3.72679700 6.04131400 5.24106360
3.14698990 8.43271510 4.04940040
3.84235200 8.41107640 6.52089740
1.56576450 7.42529680 5.82833500
1.69216300 4.36770420 6.11235050
3.44352710 2.83160610 6.31712300
5.03964980 6.18699140 4.75105680
2.71143080 3.35019960 4.01007550
4.99431060 3.86894210 3.89580360
6.09498930 3.30321160 4.89756560
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2271
Maximum index for augmentation-charges 4062 (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 : 896
total energy-change (2. order) : 0.8074360E+03 (-0.2580887E+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 = 1612.20185488
-Hartree energ DENC = -7106.92592173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03882484
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00352781
eigenvalues EBANDS = -445.69615049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.43600398 eV
energy without entropy = 807.43247617 energy(sigma->0) = 807.43482804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6965276E+03 (-0.6801243E+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 = 1612.20185488
-Hartree energ DENC = -7106.92592173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03882484
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00471928
eigenvalues EBANDS = -1142.22492611
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 110.90841983 eV
energy without entropy = 110.90370054 energy(sigma->0) = 110.90684673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1682479E+03 (-0.1677053E+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 = 1612.20185488
-Hartree energ DENC = -7106.92592173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03882484
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00659234
eigenvalues EBANDS = -1310.47472583
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.33950684 eV
energy without entropy = -57.34609917 energy(sigma->0) = -57.34170428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4939300E+01 (-0.4918808E+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 = 1612.20185488
-Hartree energ DENC = -7106.92592173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03882484
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159866
eigenvalues EBANDS = -1315.41903217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.27880685 eV
energy without entropy = -62.29040552 energy(sigma->0) = -62.28267308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5886209E-01 (-0.5877895E-01)
number of electron 76.0000040 magnetization
augmentation part 11.8942531 magnetization
Broyden mixing:
rms(total) = 0.22078E+01 rms(broyden)= 0.22006E+01
rms(prec ) = 0.25045E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7106.92592173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03882484
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1315.47789203
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.33766895 eV
energy without entropy = -62.34926537 energy(sigma->0) = -62.34153442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.2472259E+01 (-0.4971797E+01)
number of electron 76.0000168 magnetization
augmentation part 11.5695085 magnetization
Broyden mixing:
rms(total) = 0.19048E+01 rms(broyden)= 0.18983E+01
rms(prec ) = 0.26342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7198.73687457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02680083
PAW double counting = 6665.39047701 -6679.62723176
entropy T*S EENTRO = 0.01159711
eigenvalues EBANDS = -1224.86453733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.86541004 eV
energy without entropy = -59.87700714 energy(sigma->0) = -59.86927574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1124777E+01 (-0.7530996E+01)
number of electron 76.0000041 magnetization
augmentation part 11.0906611 magnetization
Broyden mixing:
rms(total) = 0.11387E+01 rms(broyden)= 0.11295E+01
rms(prec ) = 0.13423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8937
1.4696 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7217.48033506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20804932
PAW double counting = 7267.75094478 -7282.23370093
entropy T*S EENTRO = 0.02437468
eigenvalues EBANDS = -1205.94432402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.74063256 eV
energy without entropy = -58.76500724 energy(sigma->0) = -58.74875745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) : 0.7368974E+00 (-0.9082112E-01)
number of electron 76.0000040 magnetization
augmentation part 11.0695500 magnetization
Broyden mixing:
rms(total) = 0.74442E+00 rms(broyden)= 0.74387E+00
rms(prec ) = 0.96804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
0.3653 1.0174 2.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7225.72690510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77688115
PAW double counting = 8672.14499102 -8685.54821783
entropy T*S EENTRO = 0.03760073
eigenvalues EBANDS = -1198.62244380
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00373517 eV
energy without entropy = -58.04133590 energy(sigma->0) = -58.01626875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) : 0.8690102E+00 (-0.3633356E+00)
number of electron 76.0000046 magnetization
augmentation part 11.1084148 magnetization
Broyden mixing:
rms(total) = 0.35662E+00 rms(broyden)= 0.35624E+00
rms(prec ) = 0.49968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
2.1941 1.0058 0.3483 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7228.21251503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97664704
PAW double counting = 9749.57798302 -9762.04386723
entropy T*S EENTRO = 0.01199564
eigenvalues EBANDS = -1196.37932704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.13472493 eV
energy without entropy = -57.14672057 energy(sigma->0) = -57.13872348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1248307E+00 (-0.1486359E-01)
number of electron 76.0000045 magnetization
augmentation part 11.1083813 magnetization
Broyden mixing:
rms(total) = 0.32621E+00 rms(broyden)= 0.32615E+00
rms(prec ) = 0.46769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
2.1459 1.0063 0.3611 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7228.22122142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96620831
PAW double counting = 9779.66179966 -9792.08450055
entropy T*S EENTRO = 0.03503400
eigenvalues EBANDS = -1196.30157286
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.00989420 eV
energy without entropy = -57.04492820 energy(sigma->0) = -57.02157220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.4162377E-01 (-0.7456971E-01)
number of electron 76.0000112 magnetization
augmentation part 11.3020766 magnetization
Broyden mixing:
rms(total) = 0.73633E+00 rms(broyden)= 0.72967E+00
rms(prec ) = 0.10600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
2.0409 1.0871 0.8425 0.8425 0.3855 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7227.91833023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93288378
PAW double counting = 9740.38867668 -9752.80337929
entropy T*S EENTRO = -0.10628339
eigenvalues EBANDS = -1196.47944419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.05151796 eV
energy without entropy = -56.94523457 energy(sigma->0) = -57.01609017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.8791632E-01 (-0.2434295E+00)
number of electron 76.0000046 magnetization
augmentation part 11.1121939 magnetization
Broyden mixing:
rms(total) = 0.34540E+00 rms(broyden)= 0.33676E+00
rms(prec ) = 0.48345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
2.0729 2.0729 1.0039 1.0039 0.4022 0.4531 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7229.09812326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99939297
PAW double counting = 9696.96030555 -9709.41033187
entropy T*S EENTRO = 0.01184408
eigenvalues EBANDS = -1195.53688042
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.13943428 eV
energy without entropy = -57.15127836 energy(sigma->0) = -57.14338231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) : 0.7251025E-01 (-0.4716734E-02)
number of electron 76.0000042 magnetization
augmentation part 11.1074848 magnetization
Broyden mixing:
rms(total) = 0.36956E+00 rms(broyden)= 0.36896E+00
rms(prec ) = 0.53243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.2083 2.2083 1.0462 0.7993 0.7993 0.3775 0.4409 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7230.28764471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02296106
PAW double counting = 9688.43258022 -9700.84710605
entropy T*S EENTRO = 0.04779793
eigenvalues EBANDS = -1194.36987116
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.06692403 eV
energy without entropy = -57.11472197 energy(sigma->0) = -57.08285668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.8217203E-01 (-0.6692684E-02)
number of electron 76.0000071 magnetization
augmentation part 11.1895766 magnetization
Broyden mixing:
rms(total) = 0.11052E+00 rms(broyden)= 0.10331E+00
rms(prec ) = 0.15220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
2.3628 2.1516 1.0694 1.0694 0.9432 0.9432 0.3752 0.4212 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7230.70820518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04901999
PAW double counting = 9702.00401458 -9714.40687390
entropy T*S EENTRO = -0.06712987
eigenvalues EBANDS = -1193.78993630
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.98475200 eV
energy without entropy = -56.91762213 energy(sigma->0) = -56.96237538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.3156525E-01 (-0.5757990E-03)
number of electron 76.0000072 magnetization
augmentation part 11.1919590 magnetization
Broyden mixing:
rms(total) = 0.12152E+00 rms(broyden)= 0.12116E+00
rms(prec ) = 0.17665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
2.5281 1.7607 1.1596 1.1596 1.1300 0.8436 0.8436 0.3756 0.4269 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7231.04281947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03929299
PAW double counting = 9705.68111773 -9718.07464879
entropy T*S EENTRO = -0.06955596
eigenvalues EBANDS = -1193.48406242
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01631725 eV
energy without entropy = -56.94676129 energy(sigma->0) = -56.99313193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.6206079E-02 (-0.6118647E-03)
number of electron 76.0000062 magnetization
augmentation part 11.1619222 magnetization
Broyden mixing:
rms(total) = 0.42289E-01 rms(broyden)= 0.39984E-01
rms(prec ) = 0.59322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
2.5007 2.1144 1.2932 1.2932 1.0326 1.0326 0.9133 0.9133 0.4276 0.4276
0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7231.32739289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05157311
PAW double counting = 9715.34484213 -9727.73379257
entropy T*S EENTRO = -0.04063384
eigenvalues EBANDS = -1193.23906577
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01011117 eV
energy without entropy = -56.96947733 energy(sigma->0) = -56.99656655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6487133E-02 (-0.8066774E-04)
number of electron 76.0000064 magnetization
augmentation part 11.1684353 magnetization
Broyden mixing:
rms(total) = 0.52583E-02 rms(broyden)= 0.52004E-02
rms(prec ) = 0.89572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.6002 2.6002 1.4259 1.4259 1.0503 1.0503 0.8977 0.8569 0.8569 0.3757
0.4274 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7231.62906204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05189319
PAW double counting = 9711.60775077 -9723.99803296
entropy T*S EENTRO = -0.04798779
eigenvalues EBANDS = -1192.93551814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01659830 eV
energy without entropy = -56.96861051 energy(sigma->0) = -57.00060237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.2120314E-02 (-0.1290121E-03)
number of electron 76.0000069 magnetization
augmentation part 11.1809614 magnetization
Broyden mixing:
rms(total) = 0.65409E-01 rms(broyden)= 0.65054E-01
rms(prec ) = 0.94933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
3.0961 2.4762 1.6589 1.1244 1.1244 1.3869 0.8840 0.8840 0.8856 0.8856
0.3757 0.4275 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7231.86993352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05222801
PAW double counting = 9709.06951263 -9721.45977869
entropy T*S EENTRO = -0.06054407
eigenvalues EBANDS = -1192.68456165
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01871862 eV
energy without entropy = -56.95817455 energy(sigma->0) = -56.99853726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1523474E-02 (-0.2835105E-03)
number of electron 76.0000062 magnetization
augmentation part 11.1607280 magnetization
Broyden mixing:
rms(total) = 0.45282E-01 rms(broyden)= 0.44333E-01
rms(prec ) = 0.64940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
3.3828 2.4170 1.7720 1.7720 1.0424 1.0424 1.2036 0.8139 0.8139 0.8586
0.8586 0.4275 0.4275 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7231.99804352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05592421
PAW double counting = 9710.82017467 -9723.21023155
entropy T*S EENTRO = -0.03978401
eigenvalues EBANDS = -1192.57959361
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01719514 eV
energy without entropy = -56.97741113 energy(sigma->0) = -57.00393381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1122345E-02 (-0.9919410E-04)
number of electron 76.0000066 magnetization
augmentation part 11.1724959 magnetization
Broyden mixing:
rms(total) = 0.19827E-01 rms(broyden)= 0.19348E-01
rms(prec ) = 0.28261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
4.6249 2.5088 2.0877 1.5933 1.3382 1.0641 1.0641 0.3757 0.4276 0.4276
0.9295 0.9295 0.7733 0.7733 0.6667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.01385512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05302800
PAW double counting = 9710.16136688 -9722.55175335
entropy T*S EENTRO = -0.05244572
eigenvalues EBANDS = -1192.54901686
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01831749 eV
energy without entropy = -56.96587177 energy(sigma->0) = -57.00083558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5200130E-03 (-0.9097894E-05)
number of electron 76.0000065 magnetization
augmentation part 11.1696852 magnetization
Broyden mixing:
rms(total) = 0.36621E-02 rms(broyden)= 0.35986E-02
rms(prec ) = 0.52826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
5.2128 2.6542 2.3893 1.5866 1.5866 1.0704 1.0704 0.3757 0.4276 0.4276
1.0135 0.8865 0.8865 0.8050 0.8050 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.02995323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05241697
PAW double counting = 9710.19902978 -9722.58950299
entropy T*S EENTRO = -0.04944019
eigenvalues EBANDS = -1192.53574651
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01883750 eV
energy without entropy = -56.96939731 energy(sigma->0) = -57.00235744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.2261657E-03 (-0.4438619E-05)
number of electron 76.0000064 magnetization
augmentation part 11.1676536 magnetization
Broyden mixing:
rms(total) = 0.76658E-02 rms(broyden)= 0.75723E-02
rms(prec ) = 0.11014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
5.9979 2.6092 2.5709 1.6993 1.3105 1.1751 1.1751 1.0258 1.0258 0.3757
0.4276 0.4276 0.9621 0.9621 0.7949 0.7949 0.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.03787313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05207466
PAW double counting = 9711.00496009 -9723.39562162
entropy T*S EENTRO = -0.04731474
eigenvalues EBANDS = -1192.52964760
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01906366 eV
energy without entropy = -56.97174893 energy(sigma->0) = -57.00329209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.5637672E-04 (-0.1969009E-05)
number of electron 76.0000065 magnetization
augmentation part 11.1692337 magnetization
Broyden mixing:
rms(total) = 0.11625E-02 rms(broyden)= 0.10033E-02
rms(prec ) = 0.15112E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
6.6610 3.0025 2.4237 2.0197 1.4515 1.4515 1.0658 1.0658 1.2423 0.3757
0.4276 0.4276 0.9137 0.9137 0.9154 0.7627 0.7627 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.02498241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05132222
PAW double counting = 9710.97860930 -9723.36917027
entropy T*S EENTRO = -0.04898016
eigenvalues EBANDS = -1192.54027739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01912004 eV
energy without entropy = -56.97013988 energy(sigma->0) = -57.00279332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.6407015E-04 (-0.4383857E-06)
number of electron 76.0000065 magnetization
augmentation part 11.1690460 magnetization
Broyden mixing:
rms(total) = 0.16162E-03 rms(broyden)= 0.16075E-03
rms(prec ) = 0.24583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
6.9753 2.9688 2.3811 2.3811 1.0629 1.0629 1.4640 1.3324 1.3324 0.3757
0.4276 0.4276 0.9709 0.9709 1.0901 0.7654 0.7654 0.8982 0.7308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.02015896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05106534
PAW double counting = 9710.95100201 -9723.34151277
entropy T*S EENTRO = -0.04877506
eigenvalues EBANDS = -1192.54516334
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01918411 eV
energy without entropy = -56.97040905 energy(sigma->0) = -57.00292576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.2014565E-04 (-0.1060273E-06)
number of electron 76.0000065 magnetization
augmentation part 11.1690686 magnetization
Broyden mixing:
rms(total) = 0.17083E-03 rms(broyden)= 0.16967E-03
rms(prec ) = 0.25425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
7.5375 3.6595 2.5433 2.3408 1.7762 1.7762 1.0672 1.0672 1.2450 1.2450
0.3757 0.4276 0.4276 0.9003 0.9003 0.9879 0.7694 0.7694 0.9089 0.7325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.02005565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05113127
PAW double counting = 9710.87692137 -9723.26752141
entropy T*S EENTRO = -0.04880799
eigenvalues EBANDS = -1192.54523052
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01920426 eV
energy without entropy = -56.97039627 energy(sigma->0) = -57.00293493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1617969E-04 (-0.9592455E-07)
number of electron 76.0000065 magnetization
augmentation part 11.1691786 magnetization
Broyden mixing:
rms(total) = 0.74415E-03 rms(broyden)= 0.74168E-03
rms(prec ) = 0.10812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
7.7826 4.2249 2.5775 2.3342 1.8896 1.8896 1.3622 1.3622 1.0661 1.0661
0.3757 0.4276 0.4276 0.9489 0.9489 1.0202 0.9542 0.9542 0.7648 0.7648
0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.01787238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05111446
PAW double counting = 9710.81823294 -9723.20887376
entropy T*S EENTRO = -0.04892050
eigenvalues EBANDS = -1192.54725987
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01922044 eV
energy without entropy = -56.97029993 energy(sigma->0) = -57.00291360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.3817532E-05 (-0.5767416E-07)
number of electron 76.0000065 magnetization
augmentation part 11.1691786 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1612.20185488
-Hartree energ DENC = -7232.01760245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05113159
PAW double counting = 9710.85012625 -9723.24074943
entropy T*S EENTRO = -0.04867304
eigenvalues EBANDS = -1192.54781584
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01922425 eV
energy without entropy = -56.97055121 energy(sigma->0) = -57.00299991
--------------------------------------------------------------------------------------------------------
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 -95.5399 2 -96.5291 3 -75.0975 4 -85.7043 5 -85.6841
6 -85.9200 7 -86.7165 8 -87.0789 9 -86.2196 10 -86.2802
11 -85.7049 12 -85.3673
E-fermi : -5.8438 XC(G=0): -2.2140 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.0273 2.00000
2 -31.0584 2.00000
3 -30.7530 2.00000
4 -30.5365 2.00000
5 -30.4553 2.00000
6 -29.9443 2.00000
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14 -13.0334 2.00000
15 -12.9254 2.00000
16 -12.6219 2.00000
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18 -12.1810 2.00000
19 -12.0736 2.00000
20 -11.8372 2.00000
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22 -11.4898 2.00000
23 -11.0279 2.00000
24 -10.9394 2.00000
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26 -10.6867 2.00000
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29 -10.3947 2.00000
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39 -5.7463 0.27419
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41 -1.2342 -0.00000
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43 0.9130 0.00000
44 1.1164 0.00000
45 1.3233 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.0597 2.00000
3 -30.7544 2.00000
4 -30.5378 2.00000
5 -30.4565 2.00000
6 -29.9458 2.00000
7 -29.8348 2.00000
8 -29.6704 2.00000
9 -26.3887 2.00000
10 -19.6636 2.00000
11 -14.7154 2.00000
12 -14.0659 2.00000
13 -13.1252 2.00000
14 -13.0344 2.00000
15 -12.9264 2.00000
16 -12.6229 2.00000
17 -12.3815 2.00000
18 -12.1819 2.00000
19 -12.0744 2.00000
20 -11.8384 2.00000
21 -11.6542 2.00000
22 -11.4908 2.00000
23 -11.0295 2.00000
24 -10.9408 2.00000
25 -10.8317 2.00000
26 -10.6884 2.00000
27 -10.6717 2.00000
28 -10.6270 2.00000
29 -10.3964 2.00000
30 -10.1147 2.00000
31 -9.9419 2.00000
32 -9.8689 2.00000
33 -9.6831 2.00000
34 -9.6151 2.00000
35 -8.0223 2.00000
36 -7.8318 2.00000
37 -7.6571 2.00000
38 -5.9399 1.71842
39 -5.7486 0.28708
40 -2.4714 -0.00000
41 -1.2521 -0.00000
42 0.0341 0.00000
43 0.7422 0.00000
44 1.1069 0.00000
45 1.3012 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.0286 2.00000
2 -31.0595 2.00000
3 -30.7543 2.00000
4 -30.5377 2.00000
5 -30.4566 2.00000
6 -29.9456 2.00000
7 -29.8347 2.00000
8 -29.6706 2.00000
9 -26.3888 2.00000
10 -19.6636 2.00000
11 -14.7163 2.00000
12 -14.0652 2.00000
13 -13.1246 2.00000
14 -13.0345 2.00000
15 -12.9262 2.00000
16 -12.6239 2.00000
17 -12.3823 2.00000
18 -12.1812 2.00000
19 -12.0751 2.00000
20 -11.8382 2.00000
21 -11.6517 2.00000
22 -11.4913 2.00000
23 -11.0295 2.00000
24 -10.9401 2.00000
25 -10.8325 2.00000
26 -10.6883 2.00000
27 -10.6715 2.00000
28 -10.6268 2.00000
29 -10.3964 2.00000
30 -10.1150 2.00000
31 -9.9421 2.00000
32 -9.8684 2.00000
33 -9.6840 2.00000
34 -9.6154 2.00000
35 -8.0244 2.00000
36 -7.8325 2.00000
37 -7.6572 2.00000
38 -5.9396 1.71702
39 -5.7487 0.28752
40 -2.4456 -0.00000
41 -1.2347 -0.00000
42 -0.0627 0.00000
43 0.4841 0.00000
44 1.1980 0.00000
45 1.6787 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.0284 2.00000
2 -31.0597 2.00000
3 -30.7545 2.00000
4 -30.5378 2.00000
5 -30.4562 2.00000
6 -29.9457 2.00000
7 -29.8349 2.00000
8 -29.6707 2.00000
9 -26.3886 2.00000
10 -19.6636 2.00000
11 -14.7155 2.00000
12 -14.0657 2.00000
13 -13.1252 2.00000
14 -13.0345 2.00000
15 -12.9262 2.00000
16 -12.6228 2.00000
17 -12.3817 2.00000
18 -12.1822 2.00000
19 -12.0746 2.00000
20 -11.8384 2.00000
21 -11.6544 2.00000
22 -11.4907 2.00000
23 -11.0291 2.00000
24 -10.9409 2.00000
25 -10.8316 2.00000
26 -10.6881 2.00000
27 -10.6714 2.00000
28 -10.6270 2.00000
29 -10.3962 2.00000
30 -10.1148 2.00000
31 -9.9417 2.00000
32 -9.8691 2.00000
33 -9.6830 2.00000
34 -9.6154 2.00000
35 -8.0226 2.00000
36 -7.8319 2.00000
37 -7.6566 2.00000
38 -5.9404 1.72168
39 -5.7487 0.28741
40 -2.4715 -0.00000
41 -1.2371 -0.00000
42 0.0369 0.00000
43 0.6358 0.00000
44 1.0193 0.00000
45 1.5153 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.0284 2.00000
2 -31.0596 2.00000
3 -30.7543 2.00000
4 -30.5377 2.00000
5 -30.4563 2.00000
6 -29.9452 2.00000
7 -29.8348 2.00000
8 -29.6705 2.00000
9 -26.3892 2.00000
10 -19.6636 2.00000
11 -14.7161 2.00000
12 -14.0651 2.00000
13 -13.1248 2.00000
14 -13.0345 2.00000
15 -12.9261 2.00000
16 -12.6241 2.00000
17 -12.3822 2.00000
18 -12.1812 2.00000
19 -12.0750 2.00000
20 -11.8381 2.00000
21 -11.6516 2.00000
22 -11.4912 2.00000
23 -11.0291 2.00000
24 -10.9403 2.00000
25 -10.8323 2.00000
26 -10.6878 2.00000
27 -10.6716 2.00000
28 -10.6268 2.00000
29 -10.3964 2.00000
30 -10.1153 2.00000
31 -9.9417 2.00000
32 -9.8681 2.00000
33 -9.6836 2.00000
34 -9.6154 2.00000
35 -8.0243 2.00000
36 -7.8328 2.00000
37 -7.6574 2.00000
38 -5.9392 1.71473
39 -5.7479 0.28318
40 -2.4432 -0.00000
41 -1.2489 -0.00000
42 0.0148 0.00000
43 0.6354 0.00000
44 1.0371 0.00000
45 1.1929 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.0286 2.00000
2 -31.0594 2.00000
3 -30.7544 2.00000
4 -30.5375 2.00000
5 -30.4565 2.00000
6 -29.9454 2.00000
7 -29.8348 2.00000
8 -29.6704 2.00000
9 -26.3889 2.00000
10 -19.6636 2.00000
11 -14.7164 2.00000
12 -14.0651 2.00000
13 -13.1246 2.00000
14 -13.0343 2.00000
15 -12.9263 2.00000
16 -12.6240 2.00000
17 -12.3822 2.00000
18 -12.1811 2.00000
19 -12.0749 2.00000
20 -11.8381 2.00000
21 -11.6516 2.00000
22 -11.4916 2.00000
23 -11.0293 2.00000
24 -10.9402 2.00000
25 -10.8325 2.00000
26 -10.6882 2.00000
27 -10.6716 2.00000
28 -10.6270 2.00000
29 -10.3960 2.00000
30 -10.1150 2.00000
31 -9.9416 2.00000
32 -9.8683 2.00000
33 -9.6838 2.00000
34 -9.6152 2.00000
35 -8.0245 2.00000
36 -7.8326 2.00000
37 -7.6571 2.00000
38 -5.9393 1.71516
39 -5.7483 0.28523
40 -2.4434 -0.00000
41 -1.2350 -0.00000
42 0.0195 0.00000
43 0.6721 0.00000
44 0.8484 0.00000
45 1.1174 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.0284 2.00000
2 -31.0597 2.00000
3 -30.7544 2.00000
4 -30.5376 2.00000
5 -30.4563 2.00000
6 -29.9457 2.00000
7 -29.8345 2.00000
8 -29.6707 2.00000
9 -26.3884 2.00000
10 -19.6636 2.00000
11 -14.7156 2.00000
12 -14.0657 2.00000
13 -13.1250 2.00000
14 -13.0344 2.00000
15 -12.9262 2.00000
16 -12.6228 2.00000
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19 -12.0743 2.00000
20 -11.8385 2.00000
21 -11.6542 2.00000
22 -11.4909 2.00000
23 -11.0293 2.00000
24 -10.9406 2.00000
25 -10.8316 2.00000
26 -10.6880 2.00000
27 -10.6721 2.00000
28 -10.6268 2.00000
29 -10.3957 2.00000
30 -10.1145 2.00000
31 -9.9419 2.00000
32 -9.8693 2.00000
33 -9.6832 2.00000
34 -9.6152 2.00000
35 -8.0225 2.00000
36 -7.8314 2.00000
37 -7.6571 2.00000
38 -5.9405 1.72183
39 -5.7495 0.29224
40 -2.4688 -0.00000
41 -1.2513 -0.00000
42 0.1367 0.00000
43 0.7508 0.00000
44 0.9395 0.00000
45 1.3222 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.0275 2.00000
2 -31.0585 2.00000
3 -30.7536 2.00000
4 -30.5366 2.00000
5 -30.4555 2.00000
6 -29.9444 2.00000
7 -29.8336 2.00000
8 -29.6693 2.00000
9 -26.3874 2.00000
10 -19.6633 2.00000
11 -14.7154 2.00000
12 -14.0646 2.00000
13 -13.1240 2.00000
14 -13.0337 2.00000
15 -12.9254 2.00000
16 -12.6232 2.00000
17 -12.3811 2.00000
18 -12.1803 2.00000
19 -12.0741 2.00000
20 -11.8371 2.00000
21 -11.6505 2.00000
22 -11.4905 2.00000
23 -11.0284 2.00000
24 -10.9392 2.00000
25 -10.8315 2.00000
26 -10.6873 2.00000
27 -10.6709 2.00000
28 -10.6259 2.00000
29 -10.3952 2.00000
30 -10.1140 2.00000
31 -9.9403 2.00000
32 -9.8675 2.00000
33 -9.6830 2.00000
34 -9.6140 2.00000
35 -8.0227 2.00000
36 -7.8310 2.00000
37 -7.6555 2.00000
38 -5.9381 1.70848
39 -5.7466 0.27535
40 -2.4402 -0.00000
41 -1.2464 -0.00000
42 0.0880 0.00000
43 0.7778 0.00000
44 0.9638 0.00000
45 1.2524 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
19.835 27.683 0.009 0.000 -0.003 0.016 0.001 -0.006
27.683 38.639 0.012 0.000 -0.005 0.023 0.001 -0.009
0.009 0.012 4.378 -0.000 0.001 8.169 -0.001 0.003
0.000 0.000 -0.000 4.380 -0.001 -0.001 8.172 -0.001
-0.003 -0.005 0.001 -0.001 4.382 0.003 -0.001 8.176
0.016 0.023 8.169 -0.001 0.003 15.252 -0.001 0.005
0.001 0.001 -0.001 8.172 -0.001 -0.001 15.259 -0.002
-0.006 -0.009 0.003 -0.001 8.176 0.005 -0.002 15.266
total augmentation occupancy for first ion, spin component: 1
13.726 -7.466 0.895 0.327 -0.724 -0.403 -0.138 0.313
-7.466 4.273 -0.675 -0.216 0.503 0.286 0.088 -0.208
0.895 -0.675 5.779 -0.167 0.540 -1.872 0.078 -0.255
0.327 -0.216 -0.167 6.495 0.032 0.078 -2.233 -0.011
-0.724 0.503 0.540 0.032 6.503 -0.255 -0.011 -2.236
-0.403 0.286 -1.872 0.078 -0.255 0.633 -0.034 0.114
-0.138 0.088 0.078 -2.233 -0.011 -0.034 0.804 0.005
0.313 -0.208 -0.255 -0.011 -2.236 0.114 0.005 0.803
------------------------ 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 596.80278 2228.99735 -1213.60296 -332.79627 8.60853 -428.68205
Hartree 2368.36556 4092.82178 770.82686 -228.67958 45.02062 -351.83973
E(xc) -407.67347 -408.28714 -408.48179 0.15510 -0.02664 -0.27357
Local -4022.43796 -7443.27474 -646.13479 548.92594 -68.21440 785.64419
n-local -300.74600 -307.42829 -302.39718 -6.80889 -3.33645 2.51551
augment 146.53111 155.74236 149.64707 2.26268 2.62442 -2.63473
Kinetic 1596.37932 1650.02576 1624.44142 10.78356 14.54447 -4.21747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7000248 -11.3242907 -5.6227311 -6.1574577 -0.7794503 0.5121535
in kB -4.3259185 -18.1435218 -9.0086123 -9.8653391 -1.2488177 0.8205607
external PRESSURE = -10.4926842 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
-----------------------------------------------------------------------------------------------
0.192E+02 -.392E+02 -.648E+01 -.189E+02 0.368E+02 0.674E+01 0.183E+00 0.208E+01 -.479E+00 -.201E-02 0.450E-02 0.294E-03
-.376E+01 -.351E+02 -.996E+01 -.426E+01 0.278E+02 0.126E+02 0.103E+02 0.128E+02 -.747E+01 0.145E-02 -.418E-02 -.114E-02
0.810E+02 0.260E+02 -.647E+02 -.972E+02 -.366E+02 0.721E+02 0.156E+02 0.758E+01 -.718E+01 0.273E-03 -.417E-02 -.879E-03
0.278E+02 -.213E+03 0.330E+03 -.247E+02 0.238E+03 -.373E+03 -.307E+01 -.251E+02 0.431E+02 -.681E-03 0.564E-02 -.272E-02
-.156E+03 -.205E+03 -.304E+03 0.182E+03 0.229E+03 0.340E+03 -.254E+02 -.242E+02 -.357E+02 0.587E-03 0.589E-02 0.245E-02
0.381E+03 -.741E+02 -.113E+03 -.430E+03 0.677E+02 0.128E+03 0.487E+02 0.640E+01 -.139E+02 -.500E-02 0.246E-02 0.125E-02
0.367E+03 -.895E+01 -.207E+03 -.417E+03 0.284E+02 0.234E+03 0.463E+02 -.177E+02 -.257E+02 -.252E-02 -.412E-02 0.496E-03
-.676E+02 0.270E+03 -.313E+03 0.897E+02 -.317E+03 0.351E+03 -.192E+02 0.430E+02 -.349E+02 0.333E-02 -.181E-02 -.235E-02
-.403E+03 -.136E+03 0.111E+03 0.447E+03 0.137E+03 -.128E+03 -.439E+02 -.116E+01 0.167E+02 0.134E-01 -.573E-02 -.620E-02
0.212E+03 0.171E+03 0.349E+03 -.218E+03 -.190E+03 -.399E+03 0.535E+01 0.185E+02 0.494E+02 0.512E-02 -.265E-02 -.154E-02
-.982E+02 0.376E+02 0.359E+03 0.900E+02 -.319E+02 -.375E+03 0.878E+01 -.618E+01 0.165E+02 0.122E-01 -.104E-01 0.651E-02
-.388E+03 0.183E+03 -.120E+03 0.403E+03 -.190E+03 0.131E+03 -.148E+02 0.722E+01 -.113E+02 -.775E-02 0.218E-02 -.915E-02
-----------------------------------------------------------------------------------------------
-.290E+02 -.231E+02 0.107E+02 -.114E-12 0.568E-13 -.142E-12 0.289E+02 0.231E+02 -.107E+02 0.184E-01 -.123E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05661 7.62443 5.40460 0.558239 -0.351211 -0.218260
2.92946 3.88403 5.44444 2.309800 5.432620 -4.788085
3.72680 6.04131 5.24106 -0.583490 -3.056964 0.189026
3.14699 8.43272 4.04940 0.008852 0.186600 -0.112327
3.84235 8.41108 6.52090 0.143642 0.409114 0.241343
1.56576 7.42530 5.82833 -0.836405 -0.043579 0.226151
1.69216 4.36770 6.11235 -3.942710 1.725806 1.745489
3.44353 2.83161 6.31712 2.929850 -3.932560 3.431683
5.03965 6.18699 4.75106 -0.057206 0.238057 0.194853
2.71143 3.35020 4.01008 -0.910359 -0.326957 -1.144723
4.99431 3.86894 3.89580 0.525579 -0.440914 0.488835
6.09499 3.30321 4.89757 -0.145790 0.159988 -0.253985
-----------------------------------------------------------------------------------
total drift: -0.008023 0.022311 -0.006134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.0192242542 eV
energy without entropy= -56.9705512102 energy(sigma->0) = -57.00299991
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.977 0.531 2.140
2 0.643 1.005 0.603 2.251
3 0.998 1.964 0.022 2.984
4 1.475 3.750 0.006 5.231
5 1.475 3.753 0.006 5.234
6 1.475 3.759 0.006 5.240
7 1.476 3.791 0.008 5.276
8 1.478 3.798 0.009 5.285
9 1.492 3.640 0.012 5.145
10 1.478 3.759 0.007 5.244
11 1.507 3.547 0.005 5.059
12 1.507 3.534 0.004 5.046
--------------------------------------------------
tot 15.64 37.28 1.22 54.13
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 202.845
User time (sec): 201.701
System time (sec): 1.144
Elapsed time (sec): 203.420
Maximum memory used (kb): 917664.
Average memory used (kb): N/A
Minor page faults: 183148
Major page faults: 0
Voluntary context switches: 7855