./iterations/neb0_image04_iter24_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 00:13:27
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 0.309 0.757 0.538- 6 1.57 4 1.58 5 1.58 3 1.80
2 0.320 0.392 0.523- 8 1.57 7 1.59 10 1.60 11 1.79 3 2.06
3 0.377 0.590 0.523- 9 1.42 1 1.80 2 2.06
4 0.319 0.841 0.405- 1 1.58
5 0.385 0.842 0.648- 1 1.58
6 0.159 0.738 0.579- 1 1.57
7 0.194 0.447 0.604- 2 1.59
8 0.356 0.274 0.620- 2 1.57
9 0.508 0.634 0.487- 3 1.42
10 0.250 0.325 0.397- 2 1.60
11 0.463 0.408 0.418- 12 1.71 2 1.79
12 0.585 0.325 0.504- 11 1.71
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)
0.309246550 0.756574340 0.538389000
0.319862410 0.392487590 0.523465030
0.377069340 0.590246260 0.523112600
0.318686070 0.841132900 0.405419170
0.384646980 0.842313940 0.647611790
0.158820640 0.738149880 0.579078130
0.194068110 0.447187410 0.604174720
0.356208230 0.273759130 0.620010100
0.507748310 0.633619710 0.487496490
0.249742820 0.324542000 0.397292250
0.462836600 0.407763000 0.417660240
0.585467690 0.324975640 0.503561220
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)
0.30924655 0.75657434 0.53838900
0.31986241 0.39248759 0.52346503
0.37706934 0.59024626 0.52311260
0.31868607 0.84113290 0.40541917
0.38464698 0.84231394 0.64761179
0.15882064 0.73814988 0.57907813
0.19406811 0.44718741 0.60417472
0.35620823 0.27375913 0.62001010
0.50774831 0.63361971 0.48749649
0.24974282 0.32454200 0.39729225
0.46283660 0.40776300 0.41766024
0.58546769 0.32497564 0.50356122
position of ions in cartesian coordinates (Angst):
3.09246550 7.56574340 5.38389000
3.19862410 3.92487590 5.23465030
3.77069340 5.90246260 5.23112600
3.18686070 8.41132900 4.05419170
3.84646980 8.42313940 6.47611790
1.58820640 7.38149880 5.79078130
1.94068110 4.47187410 6.04174720
3.56208230 2.73759130 6.20010100
5.07748310 6.33619710 4.87496490
2.49742820 3.24542000 3.97292250
4.62836600 4.07763000 4.17660240
5.85467690 3.24975640 5.03561220
--------------------------------------------------------------------------------------------------------
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 241661. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1613. 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 2259
Maximum index for augmentation-charges 4070 (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 : 912
total energy-change (2. order) : 0.7956949E+03 (-0.2590016E+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 = 1893.48592111
-Hartree energ DENC = -7395.47623698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36582494
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00656899
eigenvalues EBANDS = -450.48788541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.69492331 eV
energy without entropy = 795.70149231 energy(sigma->0) = 795.69711298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6900582E+03 (-0.6709096E+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 = 1893.48592111
-Hartree energ DENC = -7395.47623698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36582494
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145090
eigenvalues EBANDS = -1140.55408789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.63674073 eV
energy without entropy = 105.63528983 energy(sigma->0) = 105.63625709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) :-0.1644534E+03 (-0.1640336E+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 = 1893.48592111
-Hartree energ DENC = -7395.47623698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36582494
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01744907
eigenvalues EBANDS = -1305.02345395
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81662716 eV
energy without entropy = -58.83407623 energy(sigma->0) = -58.82244352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4472850E+01 (-0.4442724E+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 = 1893.48592111
-Hartree energ DENC = -7395.47623698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36582494
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03944058
eigenvalues EBANDS = -1309.51829592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28947762 eV
energy without entropy = -63.32891820 energy(sigma->0) = -63.30262448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.1030268E+00 (-0.1028730E+00)
number of electron 75.9999832 magnetization
augmentation part 12.0621279 magnetization
Broyden mixing:
rms(total) = 0.19789E+01 rms(broyden)= 0.19752E+01
rms(prec ) = 0.24209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7395.47623698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36582494
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03880069
eigenvalues EBANDS = -1309.62068284
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.39250443 eV
energy without entropy = -63.43130512 energy(sigma->0) = -63.40543799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4369685E+00 (-0.9376260E+01)
number of electron 75.9999869 magnetization
augmentation part 11.0070428 magnetization
Broyden mixing:
rms(total) = 0.17479E+01 rms(broyden)= 0.17417E+01
rms(prec ) = 0.21516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7496.47997108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10431595
PAW double counting = 6491.94038187 -6506.80482674
entropy T*S EENTRO = 0.02560523
eigenvalues EBANDS = -1211.95946608
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95553595 eV
energy without entropy = -62.98114118 energy(sigma->0) = -62.96407103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4263966E+01 (-0.8518777E+00)
number of electron 75.9999852 magnetization
augmentation part 11.1086519 magnetization
Broyden mixing:
rms(total) = 0.94931E+00 rms(broyden)= 0.94861E+00
rms(prec ) = 0.11247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7492.35155629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93555190
PAW double counting = 7052.16466279 -7065.94040081
entropy T*S EENTRO = 0.01166209
eigenvalues EBANDS = -1212.72991471
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.69157014 eV
energy without entropy = -58.70323222 energy(sigma->0) = -58.69545750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2224089E+01 (-0.3708875E+01)
number of electron 75.9999833 magnetization
augmentation part 11.4418062 magnetization
Broyden mixing:
rms(total) = 0.14200E+01 rms(broyden)= 0.14112E+01
rms(prec ) = 0.20314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
1.5522 0.4850 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7493.96102318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17775386
PAW double counting = 7823.94585943 -7836.88548921
entropy T*S EENTRO = 0.01214713
eigenvalues EBANDS = -1214.42333219
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.91565926 eV
energy without entropy = -60.92780639 energy(sigma->0) = -60.91970830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.2510231E+01 (-0.8435219E+00)
number of electron 75.9999855 magnetization
augmentation part 11.1004991 magnetization
Broyden mixing:
rms(total) = 0.46908E+00 rms(broyden)= 0.45492E+00
rms(prec ) = 0.57779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
1.8469 1.0053 0.4326 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7503.23216937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79789107
PAW double counting = 8319.57107319 -8332.39180354
entropy T*S EENTRO = 0.05035083
eigenvalues EBANDS = -1203.41919550
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.40542844 eV
energy without entropy = -58.45577926 energy(sigma->0) = -58.42221205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1063748E+01 (-0.1416653E+01)
number of electron 75.9999835 magnetization
augmentation part 11.3693513 magnetization
Broyden mixing:
rms(total) = 0.12203E+01 rms(broyden)= 0.12146E+01
rms(prec ) = 0.17557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
2.1093 1.0878 0.5771 0.5771 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7503.14645097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75634068
PAW double counting = 8686.70292648 -8699.07743023
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1204.93458362
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46917614 eV
energy without entropy = -59.48077276 energy(sigma->0) = -59.47304168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1115
total energy-change (2. order) : 0.1038943E+01 (-0.9288243E+00)
number of electron 75.9999852 magnetization
augmentation part 11.0828302 magnetization
Broyden mixing:
rms(total) = 0.43127E+00 rms(broyden)= 0.41335E+00
rms(prec ) = 0.58335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9453
2.2552 1.0851 0.8829 0.5639 0.5639 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7507.02479737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07384788
PAW double counting = 8883.07955699 -8895.28018914
entropy T*S EENTRO = 0.01588045
eigenvalues EBANDS = -1200.51295720
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.43023350 eV
energy without entropy = -58.44611395 energy(sigma->0) = -58.43552698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.4496901E-01 (-0.3015835E-01)
number of electron 75.9999852 magnetization
augmentation part 11.1114076 magnetization
Broyden mixing:
rms(total) = 0.24216E+00 rms(broyden)= 0.24187E+00
rms(prec ) = 0.33627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9381
2.2215 1.2494 1.0970 0.5960 0.5960 0.3431 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7507.47485992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04073421
PAW double counting = 8910.77196699 -8922.91882528
entropy T*S EENTRO = 0.04978646
eigenvalues EBANDS = -1200.16242986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47520251 eV
energy without entropy = -58.52498897 energy(sigma->0) = -58.49179799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1656260E-01 (-0.3649242E-01)
number of electron 75.9999848 magnetization
augmentation part 11.1719731 magnetization
Broyden mixing:
rms(total) = 0.14480E+00 rms(broyden)= 0.14117E+00
rms(prec ) = 0.20723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
2.2421 1.5629 1.0518 0.5388 0.5388 0.5735 0.5735 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7507.73783022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06104302
PAW double counting = 8885.37890140 -8897.50589784
entropy T*S EENTRO = 0.03827416
eigenvalues EBANDS = -1199.91155534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.45863991 eV
energy without entropy = -58.49691408 energy(sigma->0) = -58.47139797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1173859E-01 (-0.1701165E-01)
number of electron 75.9999851 magnetization
augmentation part 11.1282403 magnetization
Broyden mixing:
rms(total) = 0.13463E+00 rms(broyden)= 0.13337E+00
rms(prec ) = 0.18601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
2.1658 2.1658 0.9752 0.7127 0.7127 0.5730 0.5730 0.3523 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7507.89649827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06461870
PAW double counting = 8876.45324829 -8888.55526384
entropy T*S EENTRO = 0.04462403
eigenvalues EBANDS = -1199.79953232
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47037851 eV
energy without entropy = -58.51500254 energy(sigma->0) = -58.48525318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1266421E-01 (-0.3422707E-01)
number of electron 75.9999846 magnetization
augmentation part 11.1952944 magnetization
Broyden mixing:
rms(total) = 0.26803E+00 rms(broyden)= 0.26596E+00
rms(prec ) = 0.38781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.4974 2.1533 1.1202 0.8402 0.8402 0.5956 0.5956 0.6255 0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7507.75184715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04300876
PAW double counting = 8842.72078305 -8854.79762958
entropy T*S EENTRO = 0.03631323
eigenvalues EBANDS = -1199.95209593
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48304272 eV
energy without entropy = -58.51935595 energy(sigma->0) = -58.49514713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.2744146E-01 (-0.2323610E-01)
number of electron 75.9999850 magnetization
augmentation part 11.1410329 magnetization
Broyden mixing:
rms(total) = 0.50373E-01 rms(broyden)= 0.44686E-01
rms(prec ) = 0.63513E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
2.6845 2.1195 1.2610 0.9845 0.9845 0.6111 0.6111 0.6341 0.6341 0.3651
0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.02215078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06546128
PAW double counting = 8843.74581368 -8855.80296014
entropy T*S EENTRO = 0.04236288
eigenvalues EBANDS = -1199.70255307
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.45560125 eV
energy without entropy = -58.49796414 energy(sigma->0) = -58.46972221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1664009E-01 (-0.1768472E-02)
number of electron 75.9999849 magnetization
augmentation part 11.1547884 magnetization
Broyden mixing:
rms(total) = 0.40424E-01 rms(broyden)= 0.40283E-01
rms(prec ) = 0.59757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.6719 2.1730 2.0307 1.0569 0.9123 0.9123 0.6057 0.6057 0.6595 0.6595
0.3651 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.04000322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05524031
PAW double counting = 8839.38360060 -8851.44201379
entropy T*S EENTRO = 0.03912236
eigenvalues EBANDS = -1199.68661249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47224134 eV
energy without entropy = -58.51136370 energy(sigma->0) = -58.48528213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1450327E-02 (-0.1541624E-03)
number of electron 75.9999849 magnetization
augmentation part 11.1573779 magnetization
Broyden mixing:
rms(total) = 0.54452E-01 rms(broyden)= 0.54419E-01
rms(prec ) = 0.78808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.8492 2.3536 2.3536 1.0542 0.9316 0.9316 0.8905 0.6071 0.6071 0.6620
0.6620 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7507.98479773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04845203
PAW double counting = 8836.39888773 -8848.45721734
entropy T*S EENTRO = 0.03810851
eigenvalues EBANDS = -1199.73554977
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47369167 eV
energy without entropy = -58.51180019 energy(sigma->0) = -58.48639451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1019
total energy-change (2. order) : 0.4605319E-03 (-0.1491424E-02)
number of electron 75.9999850 magnetization
augmentation part 11.1437237 magnetization
Broyden mixing:
rms(total) = 0.25738E-01 rms(broyden)= 0.24727E-01
rms(prec ) = 0.35561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
3.3338 2.5780 2.1782 1.2285 1.0043 1.0043 0.8726 0.8726 0.6070 0.6070
0.6470 0.6470 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.04090399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04877604
PAW double counting = 8838.41678636 -8850.47530338
entropy T*S EENTRO = 0.04083378
eigenvalues EBANDS = -1199.68184484
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47323114 eV
energy without entropy = -58.51406492 energy(sigma->0) = -58.48684240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2005019E-02 (-0.1864023E-03)
number of electron 75.9999849 magnetization
augmentation part 11.1481851 magnetization
Broyden mixing:
rms(total) = 0.35294E-02 rms(broyden)= 0.33545E-02
rms(prec ) = 0.47678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
3.8070 2.9560 2.3429 1.7073 1.1253 0.9309 0.9309 0.8615 0.8615 0.6070
0.6070 0.6510 0.6510 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.04983527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04609508
PAW double counting = 8837.79741679 -8849.85721319
entropy T*S EENTRO = 0.04015208
eigenvalues EBANDS = -1199.67027654
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47523616 eV
energy without entropy = -58.51538824 energy(sigma->0) = -58.48862019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.5103386E-03 (-0.2170626E-04)
number of electron 75.9999849 magnetization
augmentation part 11.1494863 magnetization
Broyden mixing:
rms(total) = 0.10552E-01 rms(broyden)= 0.10504E-01
rms(prec ) = 0.15050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
5.3573 2.6585 2.3696 2.3696 1.0614 1.0614 0.8950 0.8950 0.6071 0.6071
0.9778 0.8790 0.6508 0.6508 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.07828972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04665027
PAW double counting = 8840.01412286 -8852.07594645
entropy T*S EENTRO = 0.03996899
eigenvalues EBANDS = -1199.64067734
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47574650 eV
energy without entropy = -58.51571549 energy(sigma->0) = -58.48906949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1005533E-03 (-0.1482420E-04)
number of electron 75.9999849 magnetization
augmentation part 11.1482960 magnetization
Broyden mixing:
rms(total) = 0.30013E-02 rms(broyden)= 0.29573E-02
rms(prec ) = 0.42158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
5.8447 2.7727 2.7727 2.1984 1.1138 1.1138 1.0332 0.9316 0.9316 0.8723
0.8723 0.6071 0.6071 0.6519 0.6519 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.08373283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04669062
PAW double counting = 8840.11272148 -8852.17467543
entropy T*S EENTRO = 0.04015430
eigenvalues EBANDS = -1199.63543010
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47584705 eV
energy without entropy = -58.51600135 energy(sigma->0) = -58.48923182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1277196E-03 (-0.5147105E-05)
number of electron 75.9999849 magnetization
augmentation part 11.1475942 magnetization
Broyden mixing:
rms(total) = 0.16188E-02 rms(broyden)= 0.15367E-02
rms(prec ) = 0.22175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
6.8976 3.1208 2.5871 2.0846 2.0181 1.0618 1.0618 1.0349 0.9197 0.9197
0.9068 0.9068 0.6071 0.6071 0.6511 0.6511 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.08846460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04671794
PAW double counting = 8840.42772412 -8852.48959686
entropy T*S EENTRO = 0.04031766
eigenvalues EBANDS = -1199.63109792
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47597477 eV
energy without entropy = -58.51629243 energy(sigma->0) = -58.48941399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.6844937E-04 (-0.3904203E-05)
number of electron 75.9999849 magnetization
augmentation part 11.1482254 magnetization
Broyden mixing:
rms(total) = 0.23360E-02 rms(broyden)= 0.23211E-02
rms(prec ) = 0.33636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
7.1846 3.1953 2.5634 2.5634 2.0441 1.0194 1.0194 0.9711 0.9711 1.0814
1.0814 0.6071 0.6071 0.9248 0.9248 0.6513 0.6513 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.08897953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04659288
PAW double counting = 8840.32671883 -8852.38885779
entropy T*S EENTRO = 0.04020470
eigenvalues EBANDS = -1199.63014721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47604322 eV
energy without entropy = -58.51624792 energy(sigma->0) = -58.48944479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 526
total energy-change (2. order) :-0.1964955E-04 (-0.1163625E-05)
number of electron 75.9999849 magnetization
augmentation part 11.1478831 magnetization
Broyden mixing:
rms(total) = 0.32678E-03 rms(broyden)= 0.29320E-03
rms(prec ) = 0.42111E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
7.5013 3.2214 3.2214 2.5807 1.9926 1.3482 1.3482 1.0866 1.0866 0.9279
0.9279 0.9115 0.8912 0.8912 0.6071 0.6071 0.6514 0.6514 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.08829534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04649623
PAW double counting = 8840.12395098 -8852.18591915
entropy T*S EENTRO = 0.04024528
eigenvalues EBANDS = -1199.63096576
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47606287 eV
energy without entropy = -58.51630815 energy(sigma->0) = -58.48947796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1413170E-04 (-0.7886642E-06)
number of electron 75.9999849 magnetization
augmentation part 11.1475879 magnetization
Broyden mixing:
rms(total) = 0.14924E-02 rms(broyden)= 0.14799E-02
rms(prec ) = 0.21270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
7.6412 3.1011 3.1011 2.6651 2.2045 1.5774 1.5774 1.0943 1.0943 0.9381
0.9381 1.1092 0.6071 0.6071 0.8938 0.8938 0.8842 0.6513 0.6513 0.3655
0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.09041763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04655543
PAW double counting = 8840.01885191 -8852.08069926
entropy T*S EENTRO = 0.04028657
eigenvalues EBANDS = -1199.62907891
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47607700 eV
energy without entropy = -58.51636357 energy(sigma->0) = -58.48950586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.3510751E-05 (-0.1413166E-06)
number of electron 75.9999849 magnetization
augmentation part 11.1475879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.48592111
-Hartree energ DENC = -7508.09123363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04655447
PAW double counting = 8840.05588699 -8852.11773660
entropy T*S EENTRO = 0.04027422
eigenvalues EBANDS = -1199.62825085
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47608051 eV
energy without entropy = -58.51635473 energy(sigma->0) = -58.48950525
--------------------------------------------------------------------------------------------------------
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 -96.3151 2 -96.0678 3 -76.7925 4 -86.1509 5 -86.1685
6 -86.1521 7 -85.3051 8 -85.3441 9 -87.6340 10 -85.0728
11 -87.2751 12 -85.2309
E-fermi : -7.3312 XC(G=0): -2.1793 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.1150 2.00000
2 -31.1253 2.00000
3 -30.8502 2.00000
4 -30.1648 2.00000
5 -30.0964 2.00000
6 -30.0195 2.00000
7 -29.2415 2.00000
8 -29.0824 2.00000
9 -27.4139 2.00000
10 -21.0264 2.00000
11 -15.0655 2.00000
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14 -13.2650 2.00000
15 -13.1038 2.00000
16 -12.6340 2.00000
17 -12.4645 2.00000
18 -12.4218 2.00000
19 -12.0768 2.00000
20 -11.6198 2.00000
21 -11.3425 2.00000
22 -11.3152 2.00000
23 -11.0728 2.00000
24 -11.0215 2.00000
25 -10.8734 2.00000
26 -10.4358 2.00000
27 -10.3919 2.00000
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29 -10.2644 2.00000
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33 -9.2286 2.00000
34 -9.0109 2.00000
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38 -7.5276 2.04628
39 -7.1329 -0.04842
40 -2.3713 -0.00000
41 -1.2939 0.00000
42 0.1801 0.00000
43 0.8232 0.00000
44 1.0743 0.00000
45 1.4470 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.1164 2.00000
2 -31.1266 2.00000
3 -30.8517 2.00000
4 -30.1660 2.00000
5 -30.0977 2.00000
6 -30.0209 2.00000
7 -29.2427 2.00000
8 -29.0837 2.00000
9 -27.4157 2.00000
10 -21.0266 2.00000
11 -15.0663 2.00000
12 -14.5618 2.00000
13 -13.5360 2.00000
14 -13.2661 2.00000
15 -13.1054 2.00000
16 -12.6351 2.00000
17 -12.4656 2.00000
18 -12.4227 2.00000
19 -12.0782 2.00000
20 -11.6207 2.00000
21 -11.3436 2.00000
22 -11.3164 2.00000
23 -11.0743 2.00000
24 -11.0228 2.00000
25 -10.8750 2.00000
26 -10.4370 2.00000
27 -10.3931 2.00000
28 -10.3613 2.00000
29 -10.2656 2.00000
30 -10.0063 2.00000
31 -9.9509 2.00000
32 -9.4938 2.00000
33 -9.2300 2.00000
34 -9.0125 2.00000
35 -8.8858 2.00000
36 -8.4087 2.00000
37 -8.3046 2.00000
38 -7.5288 2.04770
39 -7.1340 -0.04720
40 -2.3793 -0.00000
41 -1.2748 0.00000
42 0.2199 0.00000
43 0.7958 0.00000
44 1.0783 0.00000
45 1.1781 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.1163 2.00000
2 -31.1267 2.00000
3 -30.8516 2.00000
4 -30.1658 2.00000
5 -30.0979 2.00000
6 -30.0207 2.00000
7 -29.2429 2.00000
8 -29.0839 2.00000
9 -27.4154 2.00000
10 -21.0266 2.00000
11 -15.0674 2.00000
12 -14.5610 2.00000
13 -13.5350 2.00000
14 -13.2662 2.00000
15 -13.1049 2.00000
16 -12.6366 2.00000
17 -12.4647 2.00000
18 -12.4234 2.00000
19 -12.0780 2.00000
20 -11.6182 2.00000
21 -11.3433 2.00000
22 -11.3178 2.00000
23 -11.0749 2.00000
24 -11.0221 2.00000
25 -10.8742 2.00000
26 -10.4403 2.00000
27 -10.3895 2.00000
28 -10.3625 2.00000
29 -10.2676 2.00000
30 -10.0064 2.00000
31 -9.9512 2.00000
32 -9.4929 2.00000
33 -9.2296 2.00000
34 -9.0128 2.00000
35 -8.8870 2.00000
36 -8.4086 2.00000
37 -8.3046 2.00000
38 -7.5284 2.04724
39 -7.1348 -0.04630
40 -2.3757 -0.00000
41 -1.1891 0.00000
42 -0.0833 0.00000
43 0.7869 0.00000
44 1.1638 0.00000
45 1.3063 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.1163 2.00000
2 -31.1268 2.00000
3 -30.8512 2.00000
4 -30.1661 2.00000
5 -30.0980 2.00000
6 -30.0208 2.00000
7 -29.2429 2.00000
8 -29.0837 2.00000
9 -27.4155 2.00000
10 -21.0266 2.00000
11 -15.0662 2.00000
12 -14.5618 2.00000
13 -13.5359 2.00000
14 -13.2662 2.00000
15 -13.1052 2.00000
16 -12.6351 2.00000
17 -12.4658 2.00000
18 -12.4231 2.00000
19 -12.0785 2.00000
20 -11.6207 2.00000
21 -11.3435 2.00000
22 -11.3162 2.00000
23 -11.0741 2.00000
24 -11.0226 2.00000
25 -10.8749 2.00000
26 -10.4373 2.00000
27 -10.3931 2.00000
28 -10.3616 2.00000
29 -10.2656 2.00000
30 -10.0062 2.00000
31 -9.9511 2.00000
32 -9.4940 2.00000
33 -9.2302 2.00000
34 -9.0125 2.00000
35 -8.8853 2.00000
36 -8.4086 2.00000
37 -8.3046 2.00000
38 -7.5292 2.04808
39 -7.1342 -0.04702
40 -2.3749 -0.00000
41 -1.2742 0.00000
42 0.2476 0.00000
43 0.5890 0.00000
44 1.0784 0.00000
45 1.3820 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.1163 2.00000
2 -31.1265 2.00000
3 -30.8513 2.00000
4 -30.1660 2.00000
5 -30.0978 2.00000
6 -30.0207 2.00000
7 -29.2427 2.00000
8 -29.0837 2.00000
9 -27.4156 2.00000
10 -21.0266 2.00000
11 -15.0673 2.00000
12 -14.5610 2.00000
13 -13.5352 2.00000
14 -13.2659 2.00000
15 -13.1047 2.00000
16 -12.6367 2.00000
17 -12.4646 2.00000
18 -12.4232 2.00000
19 -12.0781 2.00000
20 -11.6181 2.00000
21 -11.3435 2.00000
22 -11.3179 2.00000
23 -11.0749 2.00000
24 -11.0220 2.00000
25 -10.8740 2.00000
26 -10.4398 2.00000
27 -10.3899 2.00000
28 -10.3622 2.00000
29 -10.2674 2.00000
30 -10.0063 2.00000
31 -9.9512 2.00000
32 -9.4931 2.00000
33 -9.2295 2.00000
34 -9.0125 2.00000
35 -8.8868 2.00000
36 -8.4089 2.00000
37 -8.3040 2.00000
38 -7.5283 2.04706
39 -7.1350 -0.04606
40 -2.3796 -0.00000
41 -1.1732 0.00000
42 -0.0300 0.00000
43 0.9328 0.00000
44 1.0571 0.00000
45 1.1719 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.1163 2.00000
2 -31.1266 2.00000
3 -30.8516 2.00000
4 -30.1660 2.00000
5 -30.0977 2.00000
6 -30.0208 2.00000
7 -29.2426 2.00000
8 -29.0838 2.00000
9 -27.4152 2.00000
10 -21.0266 2.00000
11 -15.0675 2.00000
12 -14.5609 2.00000
13 -13.5351 2.00000
14 -13.2660 2.00000
15 -13.1048 2.00000
16 -12.6366 2.00000
17 -12.4648 2.00000
18 -12.4233 2.00000
19 -12.0777 2.00000
20 -11.6181 2.00000
21 -11.3433 2.00000
22 -11.3181 2.00000
23 -11.0750 2.00000
24 -11.0221 2.00000
25 -10.8741 2.00000
26 -10.4399 2.00000
27 -10.3898 2.00000
28 -10.3621 2.00000
29 -10.2675 2.00000
30 -10.0064 2.00000
31 -9.9509 2.00000
32 -9.4934 2.00000
33 -9.2296 2.00000
34 -9.0126 2.00000
35 -8.8868 2.00000
36 -8.4084 2.00000
37 -8.3040 2.00000
38 -7.5284 2.04721
39 -7.1346 -0.04655
40 -2.3756 -0.00000
41 -1.1734 0.00000
42 -0.0189 0.00000
43 0.7657 0.00000
44 0.9987 0.00000
45 1.1474 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.1163 2.00000
2 -31.1267 2.00000
3 -30.8515 2.00000
4 -30.1656 2.00000
5 -30.0980 2.00000
6 -30.0208 2.00000
7 -29.2426 2.00000
8 -29.0837 2.00000
9 -27.4155 2.00000
10 -21.0266 2.00000
11 -15.0663 2.00000
12 -14.5616 2.00000
13 -13.5359 2.00000
14 -13.2660 2.00000
15 -13.1050 2.00000
16 -12.6350 2.00000
17 -12.4656 2.00000
18 -12.4228 2.00000
19 -12.0782 2.00000
20 -11.6207 2.00000
21 -11.3435 2.00000
22 -11.3160 2.00000
23 -11.0742 2.00000
24 -11.0231 2.00000
25 -10.8751 2.00000
26 -10.4372 2.00000
27 -10.3930 2.00000
28 -10.3615 2.00000
29 -10.2655 2.00000
30 -10.0064 2.00000
31 -9.9509 2.00000
32 -9.4936 2.00000
33 -9.2303 2.00000
34 -9.0124 2.00000
35 -8.8855 2.00000
36 -8.4086 2.00000
37 -8.3046 2.00000
38 -7.5288 2.04771
39 -7.1340 -0.04717
40 -2.3792 -0.00000
41 -1.2566 0.00000
42 0.2757 0.00000
43 0.7138 0.00000
44 1.0188 0.00000
45 1.3413 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.1153 2.00000
2 -31.1257 2.00000
3 -30.8507 2.00000
4 -30.1647 2.00000
5 -30.0966 2.00000
6 -30.0200 2.00000
7 -29.2416 2.00000
8 -29.0825 2.00000
9 -27.4140 2.00000
10 -21.0263 2.00000
11 -15.0669 2.00000
12 -14.5605 2.00000
13 -13.5343 2.00000
14 -13.2654 2.00000
15 -13.1037 2.00000
16 -12.6357 2.00000
17 -12.4640 2.00000
18 -12.4225 2.00000
19 -12.0770 2.00000
20 -11.6172 2.00000
21 -11.3426 2.00000
22 -11.3172 2.00000
23 -11.0741 2.00000
24 -11.0213 2.00000
25 -10.8728 2.00000
26 -10.4390 2.00000
27 -10.3889 2.00000
28 -10.3611 2.00000
29 -10.2666 2.00000
30 -10.0052 2.00000
31 -9.9497 2.00000
32 -9.4922 2.00000
33 -9.2285 2.00000
34 -9.0113 2.00000
35 -8.8858 2.00000
36 -8.4071 2.00000
37 -8.3025 2.00000
38 -7.5272 2.04583
39 -7.1329 -0.04839
40 -2.3770 -0.00000
41 -1.1588 0.00000
42 0.0263 0.00000
43 0.8589 0.00000
44 1.0926 0.00000
45 1.1817 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
19.918 27.798 -0.002 -0.001 0.006 -0.004 -0.002 0.011
27.798 38.802 -0.003 -0.001 0.008 -0.006 -0.002 0.015
-0.002 -0.003 4.387 -0.000 0.001 8.186 -0.001 0.001
-0.001 -0.001 -0.000 4.390 -0.000 -0.001 8.192 -0.000
0.006 0.008 0.001 -0.000 4.391 0.001 -0.000 8.194
-0.004 -0.006 8.186 -0.001 0.001 15.287 -0.001 0.003
-0.002 -0.002 -0.001 8.192 -0.000 -0.001 15.297 -0.001
0.011 0.015 0.001 -0.000 8.194 0.003 -0.001 15.301
total augmentation occupancy for first ion, spin component: 1
12.944 -7.008 1.505 0.224 -0.870 -0.650 -0.094 0.373
-7.008 4.017 -1.006 -0.144 0.551 0.417 0.058 -0.230
1.505 -1.006 5.492 -0.221 0.737 -1.772 0.094 -0.315
0.224 -0.144 -0.221 6.193 0.010 0.094 -2.117 -0.004
-0.870 0.551 0.737 0.010 6.167 -0.314 -0.004 -2.107
-0.650 0.417 -1.772 0.094 -0.314 0.601 -0.039 0.132
-0.094 0.058 0.094 -2.117 -0.004 -0.039 0.758 0.001
0.373 -0.230 -0.315 -0.004 -2.107 0.132 0.001 0.754
------------------------ 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 590.30080 2708.99991 -1405.81962 -166.64742 13.58561 -358.91850
Hartree 2343.85972 4486.46605 677.76511 -151.66695 38.32809 -263.42877
E(xc) -407.12526 -407.68406 -408.22526 0.15917 -0.02251 -0.38351
Local -3992.73526 -8307.18647 -369.88203 318.22334 -64.52266 622.13149
n-local -303.23199 -308.72780 -306.22453 -2.26319 -2.45097 1.99227
augment 146.80487 154.11157 151.52265 0.92976 2.50700 -1.25346
Kinetic 1595.33293 1639.70421 1630.95619 -1.77748 12.90216 0.87945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7155515 -14.2379697 -9.8288562 -3.0427811 0.3267168 1.0189645
in kB -10.7595044 -22.8117523 -15.7475705 -4.8750749 0.5234583 1.6325617
external PRESSURE = -16.4396091 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
-----------------------------------------------------------------------------------------------
0.203E+02 -.278E+02 -.809E+01 -.228E+02 0.296E+02 0.855E+01 0.217E+01 -.158E+01 -.440E+00 -.284E-02 0.632E-02 0.360E-03
0.151E+02 -.103E+02 -.209E+02 -.238E+02 0.194E+01 0.226E+02 0.874E+01 0.876E+01 -.265E+01 0.392E-02 -.727E-02 -.257E-02
0.785E+02 -.422E+01 -.556E+02 -.936E+02 -.954E+01 0.634E+02 0.151E+02 0.138E+02 -.769E+01 0.902E-03 -.776E-02 -.127E-02
0.294E+02 -.218E+03 0.338E+03 -.266E+02 0.246E+03 -.381E+03 -.268E+01 -.287E+02 0.422E+02 -.918E-03 0.742E-02 -.326E-02
-.146E+03 -.215E+03 -.309E+03 0.170E+03 0.244E+03 0.344E+03 -.237E+02 -.291E+02 -.347E+02 0.777E-03 0.810E-02 0.316E-02
0.391E+03 -.805E+02 -.111E+03 -.441E+03 0.745E+02 0.125E+03 0.495E+02 0.593E+01 -.135E+02 -.653E-02 0.336E-02 0.141E-02
0.368E+03 -.317E+01 -.240E+03 -.406E+03 0.170E+02 0.264E+03 0.383E+02 -.129E+02 -.244E+02 -.431E-02 -.732E-02 0.940E-03
-.277E+02 0.295E+03 -.320E+03 0.381E+02 -.334E+03 0.350E+03 -.948E+01 0.390E+02 -.304E+02 0.704E-02 -.167E-02 -.437E-02
-.445E+03 -.169E+03 0.870E+02 0.488E+03 0.179E+03 -.988E+02 -.436E+02 -.994E+01 0.120E+02 0.196E-01 -.253E-02 -.675E-02
0.271E+03 0.197E+03 0.348E+03 -.292E+03 -.219E+03 -.385E+03 0.207E+02 0.218E+02 0.372E+02 0.498E-02 -.301E-02 -.985E-03
-.162E+03 0.266E+02 0.363E+03 0.180E+03 -.200E+02 -.387E+03 -.177E+02 -.665E+01 0.246E+02 0.192E-01 -.210E-01 0.680E-02
-.420E+03 0.202E+03 -.687E+02 0.431E+03 -.209E+03 0.737E+02 -.953E+01 0.617E+01 -.493E+01 -.502E-02 0.105E-02 -.574E-02
-----------------------------------------------------------------------------------------------
-.279E+02 -.660E+01 0.283E+01 0.000E+00 0.000E+00 -.426E-13 0.279E+02 0.664E+01 -.282E+01 0.368E-01 -.243E-01 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09247 7.56574 5.38389 -0.373928 0.229498 0.017982
3.19862 3.92488 5.23465 -0.036135 0.416991 -0.921852
3.77069 5.90246 5.23113 0.056363 0.073163 0.137516
3.18686 8.41133 4.05419 0.096936 -0.333116 -0.272589
3.84647 8.42314 6.47612 0.174870 -0.388498 0.168289
1.58821 7.38150 5.79078 -0.369449 -0.087145 0.105607
1.94068 4.47187 6.04175 -0.521630 0.833143 0.208773
3.56208 2.73759 6.20010 0.930180 -0.135095 0.459030
5.07748 6.33620 4.87496 -0.055133 -0.398216 0.195020
2.49743 3.24542 3.97292 -0.518707 0.208489 -0.353448
4.62837 4.07763 4.17660 -0.199392 -0.085727 0.165878
5.85468 3.24976 5.03561 0.816024 -0.333486 0.089794
-----------------------------------------------------------------------------------
total drift: 0.013577 0.017867 -0.001997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.4760805115 eV
energy without entropy= -58.5163547277 energy(sigma->0) = -58.48950525
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.628 0.948 0.504 2.080
2 0.595 0.891 0.502 1.988
3 1.036 1.903 0.021 2.961
4 1.476 3.747 0.006 5.229
5 1.476 3.745 0.006 5.228
6 1.476 3.751 0.006 5.234
7 1.475 3.755 0.006 5.237
8 1.475 3.756 0.006 5.237
9 1.497 3.626 0.011 5.135
10 1.474 3.754 0.006 5.234
11 1.502 3.618 0.006 5.126
12 1.508 3.536 0.002 5.047
--------------------------------------------------
tot 15.62 37.03 1.08 53.73
total amount of memory used by VASP MPI-rank0 241661. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1613. 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): 200.874
User time (sec): 199.758
System time (sec): 1.116
Elapsed time (sec): 201.213
Maximum memory used (kb): 916128.
Average memory used (kb): N/A
Minor page faults: 201956
Major page faults: 0
Voluntary context switches: 5267