./iterations/neb0_image05_iter85_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 03:47:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.305 0.768 0.544- 6 1.58 4 1.58 5 1.58 3 1.83
2 0.303 0.365 0.503- 8 1.58 10 1.58 11 1.59 7 1.60
3 0.405 0.615 0.555- 9 1.36 1 1.83
4 0.320 0.830 0.399- 1 1.58
5 0.373 0.858 0.655- 1 1.58
6 0.154 0.742 0.579- 1 1.58
7 0.207 0.474 0.571- 2 1.60
8 0.359 0.275 0.620- 2 1.58
9 0.526 0.648 0.502- 3 1.36
10 0.208 0.289 0.403- 2 1.58
11 0.421 0.415 0.409- 2 1.59
12 0.646 0.295 0.507-
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)
0.304966510 0.768487670 0.544107130
0.302673410 0.365174560 0.503321770
0.404574890 0.615063610 0.554958290
0.319637600 0.829873810 0.399439840
0.372677110 0.858256420 0.655245390
0.153616800 0.741569990 0.578609310
0.207085900 0.473509790 0.571448700
0.358889100 0.275057830 0.619875250
0.525522810 0.647826020 0.501772360
0.208042420 0.288746240 0.402812310
0.420566100 0.414573420 0.409060960
0.646151070 0.294612470 0.506619400
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)
0.30496651 0.76848767 0.54410713
0.30267341 0.36517456 0.50332177
0.40457489 0.61506361 0.55495829
0.31963760 0.82987381 0.39943984
0.37267711 0.85825642 0.65524539
0.15361680 0.74156999 0.57860931
0.20708590 0.47350979 0.57144870
0.35888910 0.27505783 0.61987525
0.52552281 0.64782602 0.50177236
0.20804242 0.28874624 0.40281231
0.42056610 0.41457342 0.40906096
0.64615107 0.29461247 0.50661940
position of ions in cartesian coordinates (Angst):
3.04966510 7.68487670 5.44107130
3.02673410 3.65174560 5.03321770
4.04574890 6.15063610 5.54958290
3.19637600 8.29873810 3.99439840
3.72677110 8.58256420 6.55245390
1.53616800 7.41569990 5.78609310
2.07085900 4.73509790 5.71448700
3.58889100 2.75057830 6.19875250
5.25522810 6.47826020 5.01772360
2.08042420 2.88746240 4.02812310
4.20566100 4.14573420 4.09060960
6.46151070 2.94612470 5.06619400
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2269
Maximum index for augmentation-charges 4067 (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) : 0.7866925E+03 (-0.2595248E+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 = 1460.09469793
-Hartree energ DENC = -6960.23553838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62793478
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00257328
eigenvalues EBANDS = -460.60587856
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.69251114 eV
energy without entropy = 786.69508443 energy(sigma->0) = 786.69336891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6875794E+03 (-0.6718147E+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 = 1460.09469793
-Hartree energ DENC = -6960.23553838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62793478
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01470201
eigenvalues EBANDS = -1148.17316834
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.11309263 eV
energy without entropy = 99.12779464 energy(sigma->0) = 99.11799330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1611603E+03 (-0.1605130E+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 = 1460.09469793
-Hartree energ DENC = -6960.23553838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62793478
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00310870
eigenvalues EBANDS = -1309.35128660
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04721492 eV
energy without entropy = -62.05032362 energy(sigma->0) = -62.04825115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4350946E+01 (-0.4337832E+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 = 1460.09469793
-Hartree energ DENC = -6960.23553838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62793478
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165158
eigenvalues EBANDS = -1313.71077522
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.39816066 eV
energy without entropy = -66.40981224 energy(sigma->0) = -66.40204452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.8898664E-01 (-0.8883646E-01)
number of electron 76.0000138 magnetization
augmentation part 12.0785236 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20747E+01
rms(prec ) = 0.25585E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -6960.23553838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62793478
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1313.79970652
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.48714730 eV
energy without entropy = -66.49874354 energy(sigma->0) = -66.49101271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1904933E+01 (-0.9399675E+01)
number of electron 76.0000163 magnetization
augmentation part 10.9979042 magnetization
Broyden mixing:
rms(total) = 0.20039E+01 rms(broyden)= 0.20005E+01
rms(prec ) = 0.26726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5267
0.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7059.21407687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60021970
PAW double counting = 6558.85294029 -6573.80099933
entropy T*S EENTRO = -0.14713809
eigenvalues EBANDS = -1216.70036187
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.58221444 eV
energy without entropy = -64.43507635 energy(sigma->0) = -64.53316841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3301809E+01 (-0.3691513E+01)
number of electron 76.0000122 magnetization
augmentation part 11.2989253 magnetization
Broyden mixing:
rms(total) = 0.10656E+01 rms(broyden)= 0.10615E+01
rms(prec ) = 0.14517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
1.3611 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7059.46956393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28782254
PAW double counting = 7060.83452182 -7074.79334400
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -1213.97864048
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.28040543 eV
energy without entropy = -61.29200233 energy(sigma->0) = -61.28427106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) : 0.1814776E+01 (-0.1351969E+00)
number of electron 76.0000138 magnetization
augmentation part 11.1436860 magnetization
Broyden mixing:
rms(total) = 0.35774E+00 rms(broyden)= 0.35662E+00
rms(prec ) = 0.39378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
1.8692 1.0275 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7068.86407912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13172856
PAW double counting = 8162.17173009 -8175.37302158
entropy T*S EENTRO = -0.10433837
eigenvalues EBANDS = -1204.25485031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46562900 eV
energy without entropy = -59.36129064 energy(sigma->0) = -59.43084955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1771579E-01 (-0.3653132E-01)
number of electron 76.0000141 magnetization
augmentation part 11.1290797 magnetization
Broyden mixing:
rms(total) = 0.46240E+00 rms(broyden)= 0.45665E+00
rms(prec ) = 0.58647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
1.9596 1.0558 0.3434 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7070.99677322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36422747
PAW double counting = 8966.51981875 -8978.89945946
entropy T*S EENTRO = -0.11939495
eigenvalues EBANDS = -1203.17896509
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48334479 eV
energy without entropy = -59.36394984 energy(sigma->0) = -59.44354647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.5397268E-01 (-0.4421480E-01)
number of electron 76.0000124 magnetization
augmentation part 11.2456649 magnetization
Broyden mixing:
rms(total) = 0.69620E+00 rms(broyden)= 0.69242E+00
rms(prec ) = 0.10932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.3129 0.9628 0.9628 0.3252 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7072.15223593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44074994
PAW double counting = 9047.08075598 -9059.37756257
entropy T*S EENTRO = 0.06747818
eigenvalues EBANDS = -1202.42370478
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53731747 eV
energy without entropy = -59.60479564 energy(sigma->0) = -59.55981019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.7663345E+00 (-0.1348568E+01)
number of electron 76.0000160 magnetization
augmentation part 11.0188054 magnetization
Broyden mixing:
rms(total) = 0.12492E+01 rms(broyden)= 0.12451E+01
rms(prec ) = 0.19106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
2.3427 1.1246 1.1246 0.3197 0.3197 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7072.82442113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58408956
PAW double counting = 9171.39614575 -9183.59824205
entropy T*S EENTRO = -0.14833234
eigenvalues EBANDS = -1202.54009348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.30365199 eV
energy without entropy = -60.15531965 energy(sigma->0) = -60.25420788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.8328406E+00 (-0.2081518E-01)
number of electron 76.0000153 magnetization
augmentation part 11.0593068 magnetization
Broyden mixing:
rms(total) = 0.83620E+00 rms(broyden)= 0.83604E+00
rms(prec ) = 0.12914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
2.3537 1.2359 1.0713 0.3385 0.3385 0.2123 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.25787599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63493424
PAW double counting = 9168.35850301 -9180.54065834
entropy T*S EENTRO = -0.15719385
eigenvalues EBANDS = -1200.33572218
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47081139 eV
energy without entropy = -59.31361754 energy(sigma->0) = -59.41841344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5979745E-01 (-0.5535454E-01)
number of electron 76.0000133 magnetization
augmentation part 11.1772029 magnetization
Broyden mixing:
rms(total) = 0.20363E+00 rms(broyden)= 0.19441E+00
rms(prec ) = 0.30809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
2.4430 1.6041 1.0011 0.6845 0.3744 0.3309 0.2306 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.58762436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62800130
PAW double counting = 9163.22002419 -9175.39329497
entropy T*S EENTRO = -0.07192272
eigenvalues EBANDS = -1200.03339909
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41101393 eV
energy without entropy = -59.33909121 energy(sigma->0) = -59.38703969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8298851E-01 (-0.1009715E-02)
number of electron 76.0000129 magnetization
augmentation part 11.2052089 magnetization
Broyden mixing:
rms(total) = 0.40897E+00 rms(broyden)= 0.40825E+00
rms(prec ) = 0.64115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
2.5160 2.1109 1.0198 0.8948 0.8948 0.3459 0.3459 0.2288 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.79879082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59891763
PAW double counting = 9149.17362267 -9161.31930324
entropy T*S EENTRO = -0.02474491
eigenvalues EBANDS = -1199.95090549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49400245 eV
energy without entropy = -59.46925753 energy(sigma->0) = -59.48575414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.3129471E-01 (-0.2935442E-02)
number of electron 76.0000139 magnetization
augmentation part 11.1446722 magnetization
Broyden mixing:
rms(total) = 0.97332E-01 rms(broyden)= 0.94218E-01
rms(prec ) = 0.14340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
2.6114 2.1766 1.0436 0.9092 0.9092 0.4994 0.3468 0.3468 0.2301 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.80531687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61972050
PAW double counting = 9122.67149804 -9134.82126656
entropy T*S EENTRO = -0.11825160
eigenvalues EBANDS = -1199.83629297
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46270773 eV
energy without entropy = -59.34445614 energy(sigma->0) = -59.42329054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.2471337E-01 (-0.1801750E-02)
number of electron 76.0000132 magnetization
augmentation part 11.1893367 magnetization
Broyden mixing:
rms(total) = 0.28018E+00 rms(broyden)= 0.27969E+00
rms(prec ) = 0.43680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
2.6994 2.1462 1.1592 1.0389 1.0389 0.6667 0.4814 0.3454 0.3454 0.2299
0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.74917137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59949394
PAW double counting = 9120.02312313 -9132.16739147
entropy T*S EENTRO = -0.05576373
eigenvalues EBANDS = -1199.96491332
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48742110 eV
energy without entropy = -59.43165737 energy(sigma->0) = -59.46883319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.1397344E-01 (-0.4122882E-03)
number of electron 76.0000135 magnetization
augmentation part 11.1674926 magnetization
Broyden mixing:
rms(total) = 0.97949E-01 rms(broyden)= 0.97663E-01
rms(prec ) = 0.15236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
3.4981 2.4192 1.9852 0.9752 0.9189 0.9189 0.7660 0.2299 0.2299 0.3463
0.3463 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.61730323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60181061
PAW double counting = 9121.73979364 -9133.88311826
entropy T*S EENTRO = -0.09074248
eigenvalues EBANDS = -1200.05108966
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47344767 eV
energy without entropy = -59.38270519 energy(sigma->0) = -59.44320017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.9539664E-02 (-0.1134256E-02)
number of electron 76.0000140 magnetization
augmentation part 11.1346768 magnetization
Broyden mixing:
rms(total) = 0.18044E+00 rms(broyden)= 0.17958E+00
rms(prec ) = 0.28008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
3.7817 2.4486 2.1472 0.9497 0.9497 0.8903 0.8903 0.2300 0.2300 0.3828
0.3828 0.3439 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.43440598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59501171
PAW double counting = 9123.02629667 -9135.17159695
entropy T*S EENTRO = -0.12925547
eigenvalues EBANDS = -1200.19623902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48298733 eV
energy without entropy = -59.35373186 energy(sigma->0) = -59.43990218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) : 0.2251945E-02 (-0.5943319E-03)
number of electron 76.0000137 magnetization
augmentation part 11.1568453 magnetization
Broyden mixing:
rms(total) = 0.10765E-01 rms(broyden)= 0.77328E-02
rms(prec ) = 0.11874E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
3.9149 2.5262 2.2459 1.0860 1.0860 0.8758 0.8758 0.6164 0.6164 0.2299
0.2299 0.3459 0.3459 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.42209435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58910772
PAW double counting = 9128.10186001 -9140.24743301
entropy T*S EENTRO = -0.10523254
eigenvalues EBANDS = -1200.22414494
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48073539 eV
energy without entropy = -59.37550285 energy(sigma->0) = -59.44565787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 889
total energy-change (2. order) :-0.3341906E-02 (-0.1624935E-04)
number of electron 76.0000137 magnetization
augmentation part 11.1573648 magnetization
Broyden mixing:
rms(total) = 0.11765E-01 rms(broyden)= 0.11633E-01
rms(prec ) = 0.17886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
4.5769 2.8916 2.3118 1.7718 0.9946 0.9946 0.8365 0.8365 0.2299 0.2299
0.4768 0.3458 0.3458 0.3590 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.40995723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58635133
PAW double counting = 9129.78400207 -9141.93083449
entropy T*S EENTRO = -0.10459156
eigenvalues EBANDS = -1200.23624913
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48407729 eV
energy without entropy = -59.37948573 energy(sigma->0) = -59.44921344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3987896E-03 (-0.2407816E-05)
number of electron 76.0000137 magnetization
augmentation part 11.1574272 magnetization
Broyden mixing:
rms(total) = 0.12116E-01 rms(broyden)= 0.12102E-01
rms(prec ) = 0.18770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
5.8730 2.8385 2.3064 1.8540 1.0674 1.0674 1.0319 0.8014 0.8014 0.5464
0.2299 0.2299 0.3458 0.3458 0.3734 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.41042923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58590487
PAW double counting = 9130.46171004 -9142.60922188
entropy T*S EENTRO = -0.10448191
eigenvalues EBANDS = -1200.23515969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48447608 eV
energy without entropy = -59.37999418 energy(sigma->0) = -59.44964878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.4961089E-03 (-0.9908574E-05)
number of electron 76.0000137 magnetization
augmentation part 11.1554188 magnetization
Broyden mixing:
rms(total) = 0.44086E-02 rms(broyden)= 0.43214E-02
rms(prec ) = 0.66246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
5.9957 2.9395 2.3266 2.1306 1.0664 1.0664 0.8839 0.8839 0.9489 0.8113
0.5461 0.2299 0.2299 0.3458 0.3458 0.3706 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.41759651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58586643
PAW double counting = 9131.97742644 -9144.12581597
entropy T*S EENTRO = -0.10684075
eigenvalues EBANDS = -1200.22521354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48497219 eV
energy without entropy = -59.37813144 energy(sigma->0) = -59.44935861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1706542E-03 (-0.1712592E-05)
number of electron 76.0000137 magnetization
augmentation part 11.1564345 magnetization
Broyden mixing:
rms(total) = 0.39899E-02 rms(broyden)= 0.39774E-02
rms(prec ) = 0.62620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
6.6284 3.2779 2.4715 2.0308 1.5993 1.1923 0.9932 0.9932 1.0737 0.7995
0.7995 0.5537 0.2299 0.2299 0.3458 0.3458 0.3706 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.41979036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58542155
PAW double counting = 9131.04047458 -9143.18829509
entropy T*S EENTRO = -0.10563909
eigenvalues EBANDS = -1200.22451615
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48514285 eV
energy without entropy = -59.37950376 energy(sigma->0) = -59.44992982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1188590E-03 (-0.8355292E-06)
number of electron 76.0000137 magnetization
augmentation part 11.1563596 magnetization
Broyden mixing:
rms(total) = 0.29343E-02 rms(broyden)= 0.29341E-02
rms(prec ) = 0.45869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
7.0499 3.5522 2.6393 2.1871 1.9277 1.0331 1.0331 0.9573 0.9573 0.8829
0.8027 0.8027 0.5519 0.2299 0.2299 0.3458 0.3458 0.3704 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.41783547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58515759
PAW double counting = 9130.54506949 -9142.69237219
entropy T*S EENTRO = -0.10580214
eigenvalues EBANDS = -1200.22668069
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48526170 eV
energy without entropy = -59.37945956 energy(sigma->0) = -59.44999432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2799123E-04 (-0.1786862E-06)
number of electron 76.0000137 magnetization
augmentation part 11.1563047 magnetization
Broyden mixing:
rms(total) = 0.25864E-02 rms(broyden)= 0.25858E-02
rms(prec ) = 0.40348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
7.2641 3.6829 2.6951 2.1951 1.9574 0.9642 0.9642 1.0503 1.0503 0.9822
0.8069 0.8069 0.2299 0.2299 0.5492 0.3458 0.3458 0.3703 0.3457 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.42139377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58530443
PAW double counting = 9130.40672199 -9142.55407438
entropy T*S EENTRO = -0.10585356
eigenvalues EBANDS = -1200.22319612
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48528970 eV
energy without entropy = -59.37943613 energy(sigma->0) = -59.45000517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7365846E-05 (-0.4677492E-07)
number of electron 76.0000137 magnetization
augmentation part 11.1563047 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1460.09469793
-Hartree energ DENC = -7074.42292012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58536210
PAW double counting = 9130.41064064 -9142.55800697
entropy T*S EENTRO = -0.10586712
eigenvalues EBANDS = -1200.22170730
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48529706 eV
energy without entropy = -59.37942994 energy(sigma->0) = -59.45000802
--------------------------------------------------------------------------------------------------------
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 -96.4992 2 -95.9567 3 -76.8906 4 -86.5303 5 -86.5015
6 -86.5084 7 -85.9968 8 -85.7088 9 -88.2811 10 -85.5736
11 -85.8396 12 -83.2908
E-fermi : -7.0681 XC(G=0): -2.2521 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9697 2.00000
2 -31.1467 2.00000
3 -30.6799 2.00000
4 -30.4982 2.00000
5 -30.4716 2.00000
6 -29.9308 2.00000
7 -29.7285 2.00000
8 -29.5786 2.00000
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10 -20.7367 2.00000
11 -15.1253 2.00000
12 -14.1559 2.00000
13 -13.7721 2.00000
14 -13.2529 2.00000
15 -13.0290 2.00000
16 -12.6754 2.00000
17 -12.5658 2.00000
18 -12.3823 2.00000
19 -12.1999 2.00000
20 -12.0000 2.00000
21 -11.4658 2.00000
22 -11.3664 2.00000
23 -11.3486 2.00000
24 -10.8880 2.00000
25 -10.8579 2.00000
26 -10.7992 2.00000
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31 -10.3444 2.00000
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34 -9.4733 2.00000
35 -7.7110 2.00005
36 -7.1782 1.79310
37 -7.1718 1.76011
38 -7.1693 1.74679
39 -7.0280 0.66796
40 -1.4958 0.00000
41 -1.0106 0.00000
42 0.1926 0.00000
43 0.8740 0.00000
44 1.0846 0.00000
45 1.2065 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9709 2.00000
2 -31.1484 2.00000
3 -30.6812 2.00000
4 -30.4993 2.00000
5 -30.4726 2.00000
6 -29.9323 2.00000
7 -29.7297 2.00000
8 -29.5799 2.00000
9 -25.8408 2.00000
10 -20.7370 2.00000
11 -15.1259 2.00000
12 -14.1564 2.00000
13 -13.7731 2.00000
14 -13.2538 2.00000
15 -13.0300 2.00000
16 -12.6763 2.00000
17 -12.5673 2.00000
18 -12.3833 2.00000
19 -12.2010 2.00000
20 -12.0010 2.00000
21 -11.4671 2.00000
22 -11.3678 2.00000
23 -11.3503 2.00000
24 -10.8894 2.00000
25 -10.8593 2.00000
26 -10.8004 2.00000
27 -10.6763 2.00000
28 -10.5989 2.00000
29 -10.5674 2.00000
30 -10.4584 2.00000
31 -10.3458 2.00000
32 -9.7246 2.00000
33 -9.5936 2.00000
34 -9.4751 2.00000
35 -7.7125 2.00005
36 -7.1799 1.80167
37 -7.1735 1.76938
38 -7.1708 1.75495
39 -7.0298 0.68256
40 -1.5156 0.00000
41 -0.9636 0.00000
42 0.2274 0.00000
43 0.7340 0.00000
44 0.9222 0.00000
45 1.3713 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9710 2.00000
2 -31.1479 2.00000
3 -30.6808 2.00000
4 -30.4996 2.00000
5 -30.4727 2.00000
6 -29.9321 2.00000
7 -29.7300 2.00000
8 -29.5804 2.00000
9 -25.8408 2.00000
10 -20.7370 2.00000
11 -15.1260 2.00000
12 -14.1565 2.00000
13 -13.7730 2.00000
14 -13.2542 2.00000
15 -13.0298 2.00000
16 -12.6764 2.00000
17 -12.5678 2.00000
18 -12.3831 2.00000
19 -12.2014 2.00000
20 -12.0015 2.00000
21 -11.4634 2.00000
22 -11.3669 2.00000
23 -11.3511 2.00000
24 -10.8893 2.00000
25 -10.8612 2.00000
26 -10.7992 2.00000
27 -10.6780 2.00000
28 -10.6005 2.00000
29 -10.5686 2.00000
30 -10.4545 2.00000
31 -10.3459 2.00000
32 -9.7244 2.00000
33 -9.5943 2.00000
34 -9.4748 2.00000
35 -7.7137 2.00005
36 -7.1799 1.80157
37 -7.1733 1.76842
38 -7.1708 1.75512
39 -7.0300 0.68451
40 -1.4889 0.00000
41 -0.8375 0.00000
42 -0.2831 0.00000
43 1.1161 0.00000
44 1.2292 0.00000
45 1.4919 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9709 2.00000
2 -31.1482 2.00000
3 -30.6813 2.00000
4 -30.4994 2.00000
5 -30.4728 2.00000
6 -29.9324 2.00000
7 -29.7296 2.00000
8 -29.5799 2.00000
9 -25.8408 2.00000
10 -20.7370 2.00000
11 -15.1260 2.00000
12 -14.1564 2.00000
13 -13.7730 2.00000
14 -13.2538 2.00000
15 -13.0303 2.00000
16 -12.6762 2.00000
17 -12.5672 2.00000
18 -12.3835 2.00000
19 -12.2010 2.00000
20 -12.0009 2.00000
21 -11.4672 2.00000
22 -11.3675 2.00000
23 -11.3501 2.00000
24 -10.8891 2.00000
25 -10.8593 2.00000
26 -10.8006 2.00000
27 -10.6763 2.00000
28 -10.5989 2.00000
29 -10.5676 2.00000
30 -10.4585 2.00000
31 -10.3460 2.00000
32 -9.7246 2.00000
33 -9.5933 2.00000
34 -9.4749 2.00000
35 -7.7126 2.00005
36 -7.1797 1.80079
37 -7.1733 1.76841
38 -7.1709 1.75540
39 -7.0302 0.68589
40 -1.4972 0.00000
41 -0.9698 0.00000
42 0.2197 0.00000
43 0.5589 0.00000
44 1.0953 0.00000
45 1.3658 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9709 2.00000
2 -31.1480 2.00000
3 -30.6814 2.00000
4 -30.4994 2.00000
5 -30.4726 2.00000
6 -29.9319 2.00000
7 -29.7297 2.00000
8 -29.5799 2.00000
9 -25.8407 2.00000
10 -20.7370 2.00000
11 -15.1261 2.00000
12 -14.1565 2.00000
13 -13.7728 2.00000
14 -13.2542 2.00000
15 -13.0298 2.00000
16 -12.6762 2.00000
17 -12.5674 2.00000
18 -12.3829 2.00000
19 -12.2013 2.00000
20 -12.0016 2.00000
21 -11.4631 2.00000
22 -11.3671 2.00000
23 -11.3514 2.00000
24 -10.8895 2.00000
25 -10.8609 2.00000
26 -10.7992 2.00000
27 -10.6786 2.00000
28 -10.6005 2.00000
29 -10.5688 2.00000
30 -10.4550 2.00000
31 -10.3457 2.00000
32 -9.7237 2.00000
33 -9.5939 2.00000
34 -9.4748 2.00000
35 -7.7133 2.00005
36 -7.1800 1.80214
37 -7.1734 1.76901
38 -7.1707 1.75446
39 -7.0296 0.68085
40 -1.5047 0.00000
41 -0.7977 0.00000
42 -0.2267 0.00000
43 0.9903 0.00000
44 1.1677 0.00000
45 1.2350 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9708 2.00000
2 -31.1478 2.00000
3 -30.6815 2.00000
4 -30.4995 2.00000
5 -30.4728 2.00000
6 -29.9317 2.00000
7 -29.7295 2.00000
8 -29.5803 2.00000
9 -25.8407 2.00000
10 -20.7370 2.00000
11 -15.1261 2.00000
12 -14.1566 2.00000
13 -13.7728 2.00000
14 -13.2539 2.00000
15 -13.0299 2.00000
16 -12.6760 2.00000
17 -12.5677 2.00000
18 -12.3831 2.00000
19 -12.2013 2.00000
20 -12.0014 2.00000
21 -11.4630 2.00000
22 -11.3670 2.00000
23 -11.3511 2.00000
24 -10.8897 2.00000
25 -10.8609 2.00000
26 -10.7992 2.00000
27 -10.6786 2.00000
28 -10.6004 2.00000
29 -10.5688 2.00000
30 -10.4549 2.00000
31 -10.3459 2.00000
32 -9.7239 2.00000
33 -9.5939 2.00000
34 -9.4745 2.00000
35 -7.7136 2.00005
36 -7.1799 1.80146
37 -7.1733 1.76802
38 -7.1707 1.75422
39 -7.0299 0.68306
40 -1.4882 0.00000
41 -0.8000 0.00000
42 -0.2305 0.00000
43 0.7586 0.00000
44 1.1206 0.00000
45 1.5331 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9708 2.00000
2 -31.1482 2.00000
3 -30.6817 2.00000
4 -30.4994 2.00000
5 -30.4726 2.00000
6 -29.9319 2.00000
7 -29.7295 2.00000
8 -29.5798 2.00000
9 -25.8407 2.00000
10 -20.7370 2.00000
11 -15.1258 2.00000
12 -14.1564 2.00000
13 -13.7730 2.00000
14 -13.2537 2.00000
15 -13.0300 2.00000
16 -12.6763 2.00000
17 -12.5669 2.00000
18 -12.3831 2.00000
19 -12.2010 2.00000
20 -12.0012 2.00000
21 -11.4671 2.00000
22 -11.3675 2.00000
23 -11.3499 2.00000
24 -10.8891 2.00000
25 -10.8592 2.00000
26 -10.8005 2.00000
27 -10.6766 2.00000
28 -10.5990 2.00000
29 -10.5675 2.00000
30 -10.4589 2.00000
31 -10.3462 2.00000
32 -9.7243 2.00000
33 -9.5932 2.00000
34 -9.4748 2.00000
35 -7.7126 2.00005
36 -7.1799 1.80164
37 -7.1734 1.76884
38 -7.1708 1.75520
39 -7.0302 0.68611
40 -1.5129 0.00000
41 -0.9264 0.00000
42 0.2532 0.00000
43 0.6545 0.00000
44 0.9204 0.00000
45 1.2010 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9699 2.00000
2 -31.1471 2.00000
3 -30.6804 2.00000
4 -30.4984 2.00000
5 -30.4714 2.00000
6 -29.9309 2.00000
7 -29.7286 2.00000
8 -29.5790 2.00000
9 -25.8395 2.00000
10 -20.7367 2.00000
11 -15.1256 2.00000
12 -14.1562 2.00000
13 -13.7721 2.00000
14 -13.2533 2.00000
15 -13.0287 2.00000
16 -12.6752 2.00000
17 -12.5667 2.00000
18 -12.3822 2.00000
19 -12.2005 2.00000
20 -12.0008 2.00000
21 -11.4622 2.00000
22 -11.3660 2.00000
23 -11.3505 2.00000
24 -10.8883 2.00000
25 -10.8601 2.00000
26 -10.7984 2.00000
27 -10.6778 2.00000
28 -10.5992 2.00000
29 -10.5678 2.00000
30 -10.4538 2.00000
31 -10.3445 2.00000
32 -9.7226 2.00000
33 -9.5925 2.00000
34 -9.4733 2.00000
35 -7.7126 2.00005
36 -7.1788 1.79618
37 -7.1722 1.76258
38 -7.1694 1.74764
39 -7.0284 0.67156
40 -1.5008 0.00000
41 -0.7637 0.00000
42 -0.1796 0.00000
43 0.8437 0.00000
44 1.1942 0.00000
45 1.2873 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
19.943 27.833 0.004 -0.000 -0.005 0.007 -0.000 -0.009
27.833 38.851 0.005 -0.000 -0.006 0.010 -0.000 -0.012
0.004 0.005 4.393 -0.000 0.002 8.197 -0.000 0.004
-0.000 -0.000 -0.000 4.396 -0.000 -0.000 8.203 -0.000
-0.005 -0.006 0.002 -0.000 4.395 0.004 -0.000 8.201
0.007 0.010 8.197 -0.000 0.004 15.307 -0.001 0.007
-0.000 -0.000 -0.000 8.203 -0.000 -0.001 15.317 -0.000
-0.009 -0.012 0.004 -0.000 8.201 0.007 -0.000 15.314
total augmentation occupancy for first ion, spin component: 1
12.856 -6.995 1.292 0.085 -0.673 -0.526 -0.032 0.271
-6.995 4.058 -0.891 -0.055 0.483 0.337 0.019 -0.179
1.292 -0.891 4.803 -0.054 0.718 -1.516 0.023 -0.325
0.085 -0.055 -0.054 6.593 0.051 0.023 -2.279 -0.019
-0.673 0.483 0.718 0.051 6.210 -0.326 -0.019 -2.104
-0.526 0.337 -1.516 0.023 -0.326 0.509 -0.009 0.137
-0.032 0.019 0.023 -2.279 -0.019 -0.009 0.823 0.007
0.271 -0.179 -0.325 -0.019 -2.104 0.137 0.007 0.749
------------------------ 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 546.15252 2479.21445 -1565.27681 14.92037 160.67473 -188.70252
Hartree 2326.10695 4289.39507 458.78283 -38.12414 143.57680 -112.48036
E(xc) -407.21665 -407.74117 -408.04193 0.21314 -0.04895 -0.35018
Local -3940.70782 -7883.46024 21.46740 37.19017 -302.50347 288.36632
n-local -301.59360 -309.46519 -300.49772 0.59278 1.52713 -0.06029
augment 148.67099 154.30706 149.92023 -1.57977 -0.18579 1.35689
Kinetic 1598.12076 1649.13427 1612.57310 -11.78907 -2.56807 12.14014
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3882076 -8.5371085 -10.9942655 1.4234732 0.4723823 0.2699896
in kB -16.6437507 -13.6779617 -17.6147630 2.2806565 0.7568401 0.4325712
external PRESSURE = -15.9788251 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
-----------------------------------------------------------------------------------------------
0.242E+02 -.344E+02 -.124E+02 -.230E+02 0.338E+02 0.124E+02 -.107E+01 0.590E+00 -.505E-01 0.139E-01 -.206E-01 0.146E-02
0.334E+02 0.549E+02 0.147E+01 -.345E+02 -.574E+02 -.257E+01 0.109E+01 0.222E+01 0.106E+01 -.362E-02 0.163E-01 0.149E-02
0.257E+02 0.355E+02 -.148E+03 -.414E+02 -.622E+02 0.165E+03 0.160E+02 0.268E+02 -.168E+02 -.161E-02 0.135E-01 -.554E-02
0.182E+02 -.184E+03 0.353E+03 -.136E+02 0.204E+03 -.400E+03 -.471E+01 -.200E+02 0.469E+02 0.724E-02 -.242E-01 0.137E-01
-.115E+03 -.218E+03 -.300E+03 0.137E+03 0.247E+03 0.336E+03 -.219E+02 -.287E+02 -.358E+02 0.173E-02 -.330E-01 -.984E-02
0.381E+03 -.695E+02 -.102E+03 -.431E+03 0.605E+02 0.114E+03 0.500E+02 0.902E+01 -.114E+02 0.250E-01 -.109E-01 -.191E-02
0.317E+03 -.338E+02 -.176E+03 -.348E+03 0.640E+02 0.197E+03 0.302E+02 -.303E+02 -.214E+02 0.241E-01 0.253E-01 -.391E-02
-.662E+02 0.232E+03 -.309E+03 0.856E+02 -.261E+03 0.347E+03 -.194E+02 0.290E+02 -.378E+02 -.200E-01 0.124E-01 0.502E-02
-.454E+03 -.108E+03 0.967E+02 0.501E+03 0.115E+03 -.116E+03 -.475E+02 -.733E+01 0.194E+02 -.691E-01 -.128E-02 0.254E-01
0.265E+03 0.206E+03 0.267E+03 -.295E+03 -.230E+03 -.300E+03 0.301E+02 0.236E+02 0.326E+02 0.142E-02 0.897E-02 0.939E-03
-.194E+03 0.302E+02 0.327E+03 0.232E+03 -.173E+02 -.356E+03 -.384E+02 -.127E+02 0.294E+02 -.302E-01 0.462E-01 0.678E-02
-.230E+03 0.975E+02 -.287E+01 0.231E+03 -.978E+02 0.279E+01 -.803E+00 0.216E+00 0.101E+00 -.707E-02 0.913E-02 0.442E-03
-----------------------------------------------------------------------------------------------
0.645E+01 0.758E+01 -.622E+01 0.568E-13 -.142E-13 0.675E-13 -.638E+01 -.764E+01 0.618E+01 -.582E-01 0.416E-01 0.340E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04967 7.68488 5.44107 0.115890 0.055662 0.018159
3.02673 3.65175 5.03322 0.013712 -0.288743 -0.037065
4.04575 6.15064 5.54958 0.265174 0.147882 0.279430
3.19638 8.29874 3.99440 -0.022389 0.078082 -0.018295
3.72677 8.58256 6.55245 -0.065150 0.208135 0.010813
1.53617 7.41570 5.78609 0.087165 0.008970 0.000725
2.07086 4.73510 5.71449 -0.044695 -0.046476 -0.191870
3.58889 2.75058 6.19875 -0.046753 -0.086808 -0.069105
5.25523 6.47826 5.01772 0.036509 0.170661 -0.027868
2.08042 2.88746 4.02812 -0.217190 -0.434112 0.001005
4.20566 4.14573 4.09061 -0.156626 0.211098 0.015115
6.46151 2.94612 5.06619 0.034353 -0.024352 0.018957
-----------------------------------------------------------------------------------
total drift: 0.016969 -0.022063 -0.000050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4852970617 eV
energy without entropy= -59.3794299387 energy(sigma->0) = -59.45000802
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.946 0.492 2.075
2 0.612 0.951 0.552 2.114
3 1.087 1.813 0.028 2.927
4 1.477 3.743 0.006 5.227
5 1.477 3.741 0.006 5.225
6 1.477 3.743 0.006 5.227
7 1.476 3.750 0.006 5.231
8 1.475 3.748 0.006 5.230
9 1.497 3.625 0.015 5.137
10 1.474 3.755 0.006 5.236
11 1.478 3.742 0.006 5.226
12 1.495 3.553 0.000 5.048
--------------------------------------------------
tot 15.66 37.11 1.13 53.90
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 194.851
User time (sec): 193.851
System time (sec): 1.000
Elapsed time (sec): 195.014
Maximum memory used (kb): 914776.
Average memory used (kb): N/A
Minor page faults: 196319
Major page faults: 0
Voluntary context switches: 2559