./iterations/neb0_image02_iter30_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 00:34:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.303 0.747 0.543- 6 1.58 5 1.59 4 1.59 3 1.75
2 0.296 0.420 0.537- 10 1.60 7 1.60 8 1.62 3 1.75
3 0.360 0.582 0.530- 9 1.46 1 1.75 2 1.75
4 0.319 0.828 0.407- 1 1.59
5 0.387 0.830 0.650- 1 1.59
6 0.151 0.741 0.584- 1 1.58
7 0.157 0.453 0.610- 2 1.60
8 0.369 0.307 0.627- 2 1.62
9 0.496 0.609 0.482- 3 1.46
10 0.264 0.349 0.397- 2 1.60
11 0.510 0.375 0.395- 12 1.43
12 0.612 0.332 0.485- 11 1.43
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)
0.303357210 0.747023050 0.542978840
0.296199830 0.419893160 0.537132320
0.360215570 0.582441080 0.529561480
0.318589300 0.828002230 0.407402610
0.386524380 0.829838770 0.649686420
0.150762290 0.740566750 0.584292170
0.157485280 0.452814310 0.609773480
0.369464000 0.307299670 0.626904300
0.495563250 0.609239870 0.481758860
0.264019080 0.348721970 0.397491980
0.510261300 0.374703950 0.394863910
0.611962230 0.332206980 0.485424370
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)
0.30335721 0.74702305 0.54297884
0.29619983 0.41989316 0.53713232
0.36021557 0.58244108 0.52956148
0.31858930 0.82800223 0.40740261
0.38652438 0.82983877 0.64968642
0.15076229 0.74056675 0.58429217
0.15748528 0.45281431 0.60977348
0.36946400 0.30729967 0.62690430
0.49556325 0.60923987 0.48175886
0.26401908 0.34872197 0.39749198
0.51026130 0.37470395 0.39486391
0.61196223 0.33220698 0.48542437
position of ions in cartesian coordinates (Angst):
3.03357210 7.47023050 5.42978840
2.96199830 4.19893160 5.37132320
3.60215570 5.82441080 5.29561480
3.18589300 8.28002230 4.07402610
3.86524380 8.29838770 6.49686420
1.50762290 7.40566750 5.84292170
1.57485280 4.52814310 6.09773480
3.69464000 3.07299670 6.26904300
4.95563250 6.09239870 4.81758860
2.64019080 3.48721970 3.97491980
5.10261300 3.74703950 3.94863910
6.11962230 3.32206980 4.85424370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2281
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8040989E+03 (-0.2574623E+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 = 1743.44812559
-Hartree energ DENC = -7249.75031384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34092373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00280679
eigenvalues EBANDS = -437.75090965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.09888770 eV
energy without entropy = 804.10169448 energy(sigma->0) = 804.09982329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6958877E+03 (-0.6789502E+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 = 1743.44812559
-Hartree energ DENC = -7249.75031384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34092373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01077817
eigenvalues EBANDS = -1133.65216138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.21122092 eV
energy without entropy = 108.20044275 energy(sigma->0) = 108.20762820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1678395E+03 (-0.1673928E+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 = 1743.44812559
-Hartree energ DENC = -7249.75031384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34092373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144953
eigenvalues EBANDS = -1301.48237562
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62832196 eV
energy without entropy = -59.62977149 energy(sigma->0) = -59.62880514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.5101783E+01 (-0.5088195E+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 = 1743.44812559
-Hartree energ DENC = -7249.75031384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34092373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01316134
eigenvalues EBANDS = -1306.59587009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.73010461 eV
energy without entropy = -64.74326596 energy(sigma->0) = -64.73449173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5613238E-01 (-0.5602864E-01)
number of electron 76.0000141 magnetization
augmentation part 11.8745836 magnetization
Broyden mixing:
rms(total) = 0.20211E+01 rms(broyden)= 0.20128E+01
rms(prec ) = 0.23152E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7249.75031384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34092373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01316873
eigenvalues EBANDS = -1306.65200986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.78623700 eV
energy without entropy = -64.79940573 energy(sigma->0) = -64.79062657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5145852E+01 (-0.1771258E+01)
number of electron 76.0000121 magnetization
augmentation part 11.1818639 magnetization
Broyden mixing:
rms(total) = 0.10478E+01 rms(broyden)= 0.10471E+01
rms(prec ) = 0.11112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
1.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7335.49543813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17431330
PAW double counting = 6460.18544430 -6474.26069314
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1219.43623741
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64038519 eV
energy without entropy = -59.65198170 energy(sigma->0) = -59.64425070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.2548139E+00 (-0.1337531E+00)
number of electron 76.0000119 magnetization
augmentation part 11.1371762 magnetization
Broyden mixing:
rms(total) = 0.42391E+00 rms(broyden)= 0.42384E+00
rms(prec ) = 0.45891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
1.1053 1.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7348.95717673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18280603
PAW double counting = 7823.76439114 -7836.74930611
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1207.81851134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38557132 eV
energy without entropy = -59.39716764 energy(sigma->0) = -59.38943676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2113300E-01 (-0.1846066E-01)
number of electron 76.0000121 magnetization
augmentation part 11.1455671 magnetization
Broyden mixing:
rms(total) = 0.11953E+00 rms(broyden)= 0.11951E+00
rms(prec ) = 0.13680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.2840 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7354.89435178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61744198
PAW double counting = 8612.76737062 -8625.07783285
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1202.96929193
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36443832 eV
energy without entropy = -59.37603460 energy(sigma->0) = -59.36830374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.5033958E-02 (-0.2315975E-02)
number of electron 76.0000120 magnetization
augmentation part 11.1409699 magnetization
Broyden mixing:
rms(total) = 0.36493E-01 rms(broyden)= 0.36435E-01
rms(prec ) = 0.44325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
2.3664 1.4911 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7358.99883873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88308758
PAW double counting = 8858.69709470 -8870.80306414
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1199.33997736
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36947227 eV
energy without entropy = -59.38106857 energy(sigma->0) = -59.37333771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2066912E-02 (-0.6547529E-03)
number of electron 76.0000120 magnetization
augmentation part 11.1391597 magnetization
Broyden mixing:
rms(total) = 0.17919E-01 rms(broyden)= 0.17913E-01
rms(prec ) = 0.24215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
2.3991 1.7990 0.9796 1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7360.12687969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93263844
PAW double counting = 8851.86999359 -8863.94555176
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1198.29396545
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37153919 eV
energy without entropy = -59.38313550 energy(sigma->0) = -59.37540462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.1466721E-02 (-0.1324362E-03)
number of electron 76.0000120 magnetization
augmentation part 11.1409101 magnetization
Broyden mixing:
rms(total) = 0.64691E-02 rms(broyden)= 0.64623E-02
rms(prec ) = 0.12592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.4096 2.1773 1.1716 0.9792 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7360.60506687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94015521
PAW double counting = 8834.47746200 -8846.54021096
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1197.83757099
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37300591 eV
energy without entropy = -59.38460223 energy(sigma->0) = -59.37687135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1457263E-02 (-0.2653313E-04)
number of electron 76.0000120 magnetization
augmentation part 11.1402109 magnetization
Broyden mixing:
rms(total) = 0.28427E-02 rms(broyden)= 0.28402E-02
rms(prec ) = 0.77522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
2.7408 2.4080 1.5691 1.1240 0.9653 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7361.19115492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95719306
PAW double counting = 8823.86316870 -8835.92927740
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1197.26661833
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37446317 eV
energy without entropy = -59.38605952 energy(sigma->0) = -59.37832862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1545185E-02 (-0.2277519E-04)
number of electron 76.0000120 magnetization
augmentation part 11.1400423 magnetization
Broyden mixing:
rms(total) = 0.22048E-02 rms(broyden)= 0.22041E-02
rms(prec ) = 0.46933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
2.8930 2.3693 2.0619 1.1508 1.0310 1.0203 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7361.66603571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96484244
PAW double counting = 8819.05319743 -8831.11924378
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.80099449
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37600836 eV
energy without entropy = -59.38760474 energy(sigma->0) = -59.37987382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1049952E-02 (-0.1548074E-04)
number of electron 76.0000120 magnetization
augmentation part 11.1400078 magnetization
Broyden mixing:
rms(total) = 0.11499E-02 rms(broyden)= 0.11486E-02
rms(prec ) = 0.25645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
3.3383 2.4056 2.4056 1.3534 0.9584 1.0816 1.0816 0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7361.93737914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96595880
PAW double counting = 8823.09483034 -8835.15934804
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1196.53334606
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37705831 eV
energy without entropy = -59.38865473 energy(sigma->0) = -59.38092378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 767
total energy-change (2. order) :-0.4592686E-03 (-0.4371561E-05)
number of electron 76.0000120 magnetization
augmentation part 11.1400738 magnetization
Broyden mixing:
rms(total) = 0.69546E-03 rms(broyden)= 0.69400E-03
rms(prec ) = 0.14197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
4.2482 2.6402 2.3650 1.6517 0.9853 0.9853 1.0879 1.0879 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.09406530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96596370
PAW double counting = 8824.70251888 -8836.76613166
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.37802902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37751758 eV
energy without entropy = -59.38911401 energy(sigma->0) = -59.38138306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1436102E-03 (-0.6949479E-06)
number of electron 76.0000120 magnetization
augmentation part 11.1400705 magnetization
Broyden mixing:
rms(total) = 0.46747E-03 rms(broyden)= 0.46681E-03
rms(prec ) = 0.96231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7342
4.8134 2.7561 2.3686 1.9293 1.3344 0.9869 0.9869 1.1359 1.0128 0.8760
0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.15081783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96593896
PAW double counting = 8824.78945616 -8836.85345104
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.32101325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37766119 eV
energy without entropy = -59.38925763 energy(sigma->0) = -59.38152667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) :-0.1280597E-03 (-0.6810386E-06)
number of electron 76.0000120 magnetization
augmentation part 11.1400535 magnetization
Broyden mixing:
rms(total) = 0.25234E-03 rms(broyden)= 0.25209E-03
rms(prec ) = 0.57229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
6.1693 2.9153 2.4522 2.3210 1.5663 0.9807 0.9807 1.1558 1.0691 1.0691
0.8704 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.18190242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96598528
PAW double counting = 8824.74487240 -8836.80929231
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.28967800
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37778925 eV
energy without entropy = -59.38938569 energy(sigma->0) = -59.38165473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.9750012E-04 (-0.5846053E-06)
number of electron 76.0000120 magnetization
augmentation part 11.1400419 magnetization
Broyden mixing:
rms(total) = 0.14130E-03 rms(broyden)= 0.14120E-03
rms(prec ) = 0.28547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
6.8435 3.1011 2.6366 2.5114 1.6980 1.2130 1.2130 0.9798 0.9798 1.1057
1.0256 0.8651 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.20044379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96603406
PAW double counting = 8824.57077273 -8836.63540170
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.27107385
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37788675 eV
energy without entropy = -59.38948319 energy(sigma->0) = -59.38175223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.4250561E-04 (-0.2553086E-06)
number of electron 76.0000120 magnetization
augmentation part 11.1400507 magnetization
Broyden mixing:
rms(total) = 0.99980E-04 rms(broyden)= 0.99892E-04
rms(prec ) = 0.15481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.2113 3.6457 2.5992 2.3671 2.0258 1.3423 1.3423 0.9829 0.9829 1.1109
1.1109 0.9949 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.20397501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96586519
PAW double counting = 8824.35886293 -8836.42342814
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.26748004
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37792925 eV
energy without entropy = -59.38952569 energy(sigma->0) = -59.38179473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1668427E-04 (-0.9858607E-07)
number of electron 76.0000120 magnetization
augmentation part 11.1400475 magnetization
Broyden mixing:
rms(total) = 0.43307E-04 rms(broyden)= 0.43224E-04
rms(prec ) = 0.75266E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
7.8134 4.2790 2.7869 2.4328 2.4328 1.5977 1.3211 1.3211 0.9798 0.9798
1.0915 1.0915 0.9544 0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.20542518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96585769
PAW double counting = 8824.52417750 -8836.58865241
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.26612935
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37794594 eV
energy without entropy = -59.38954238 energy(sigma->0) = -59.38181142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.7506264E-05 (-0.5700507E-07)
number of electron 76.0000120 magnetization
augmentation part 11.1400475 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1743.44812559
-Hartree energ DENC = -7362.20693699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96588217
PAW double counting = 8824.51329897 -8836.57777270
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.26465070
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37795344 eV
energy without entropy = -59.38954988 energy(sigma->0) = -59.38181892
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6921 2 -95.9023 3 -75.2545 4 -85.5842 5 -85.5790
6 -85.7165 7 -85.5940 8 -85.5672 9 -86.2079 10 -85.6745
11 -87.8495 12 -87.5670
E-fermi : -6.5344 XC(G=0): -2.1919 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4894 2.00000
2 -30.5526 2.00000
3 -30.2438 2.00000
4 -30.2059 2.00000
5 -29.6580 2.00000
6 -29.5639 2.00000
7 -29.5101 2.00000
8 -29.4576 2.00000
9 -27.4020 2.00000
10 -20.6729 2.00000
11 -15.0657 2.00000
12 -14.7046 2.00000
13 -13.8550 2.00000
14 -12.9750 2.00000
15 -12.7436 2.00000
16 -12.4729 2.00000
17 -12.1781 2.00000
18 -12.0230 2.00000
19 -11.9441 2.00000
20 -11.8715 2.00000
21 -11.7344 2.00000
22 -10.8946 2.00000
23 -10.6559 2.00000
24 -10.5573 2.00000
25 -10.5426 2.00000
26 -10.4865 2.00000
27 -10.4639 2.00000
28 -10.3783 2.00000
29 -10.0469 2.00000
30 -9.8825 2.00000
31 -9.7645 2.00000
32 -9.6953 2.00000
33 -9.4642 2.00000
34 -9.4439 2.00000
35 -9.0853 2.00000
36 -8.9931 2.00000
37 -8.7147 2.00000
38 -6.7020 1.99838
39 -5.7160 -0.00000
40 -2.5279 -0.00000
41 -0.8022 0.00000
42 0.6864 0.00000
43 0.9171 0.00000
44 1.3359 0.00000
45 1.4823 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4907 2.00000
2 -30.5540 2.00000
3 -30.2450 2.00000
4 -30.2074 2.00000
5 -29.6594 2.00000
6 -29.5655 2.00000
7 -29.5114 2.00000
8 -29.4586 2.00000
9 -27.4036 2.00000
10 -20.6732 2.00000
11 -15.0666 2.00000
12 -14.7053 2.00000
13 -13.8559 2.00000
14 -12.9758 2.00000
15 -12.7450 2.00000
16 -12.4738 2.00000
17 -12.1790 2.00000
18 -12.0238 2.00000
19 -11.9451 2.00000
20 -11.8724 2.00000
21 -11.7354 2.00000
22 -10.8960 2.00000
23 -10.6573 2.00000
24 -10.5587 2.00000
25 -10.5439 2.00000
26 -10.4878 2.00000
27 -10.4655 2.00000
28 -10.3795 2.00000
29 -10.0485 2.00000
30 -9.8836 2.00000
31 -9.7657 2.00000
32 -9.6970 2.00000
33 -9.4657 2.00000
34 -9.4453 2.00000
35 -9.0873 2.00000
36 -8.9953 2.00000
37 -8.7167 2.00000
38 -6.7032 2.00092
39 -5.7205 -0.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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27.692 38.652 0.004 -0.000 0.002 0.007 -0.001 0.004
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0.003 0.004 0.001 -0.001 8.171 0.002 -0.002 15.256
total augmentation occupancy for first ion, spin component: 1
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0.227 -0.147 -0.229 -0.000 -2.102 0.100 -0.000 0.751
------------------------ 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 870.64413 2142.24729 -1269.44818 -330.89029 76.74612 -374.78256
Hartree 2593.55260 3986.26338 782.39081 -260.69709 91.38292 -335.87071
E(xc) -407.19642 -407.96762 -407.95151 -0.06283 -0.06711 -0.12220
Local -4516.03665 -7250.62298 -610.54105 582.26427 -181.90200 724.11246
n-local -302.69623 -307.37710 -309.90150 -0.89771 -2.28805 2.54962
augment 145.28857 156.10377 150.61692 1.85077 2.70479 -3.95031
Kinetic 1586.24781 1646.31444 1632.95678 7.71093 14.15651 -11.98540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1175564 -14.9601870 -11.7990968 -0.7219498 0.7331915 -0.0491032
in kB -16.2101196 -23.9688725 -18.9042454 -1.1566916 1.1747029 -0.0786721
external PRESSURE = -19.6944125 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
-----------------------------------------------------------------------------------------------
0.247E+02 -.433E+02 -.145E+02 -.257E+02 0.432E+02 0.146E+02 0.894E+00 0.230E-03 -.111E+00 -.566E-04 -.351E-04 0.243E-04
0.348E+02 0.175E+02 -.252E+02 -.377E+02 -.168E+02 0.260E+02 0.270E+01 -.116E+01 -.396E+00 -.426E-04 0.321E-04 0.132E-05
0.624E+02 -.761E+01 -.594E+02 -.742E+02 0.578E+01 0.669E+02 0.119E+02 0.211E+01 -.747E+01 -.115E-03 0.773E-04 0.912E-04
0.181E+02 -.233E+03 0.336E+03 -.132E+02 0.259E+03 -.379E+03 -.495E+01 -.260E+02 0.422E+02 -.145E-04 0.204E-04 0.113E-03
-.162E+03 -.227E+03 -.301E+03 0.188E+03 0.253E+03 0.334E+03 -.262E+02 -.265E+02 -.331E+02 0.111E-04 -.929E-04 -.298E-04
0.380E+03 -.117E+03 -.113E+03 -.428E+03 0.115E+03 0.126E+03 0.484E+02 0.194E+01 -.131E+02 -.137E-04 -.113E-03 0.359E-05
0.367E+03 0.536E+02 -.206E+03 -.409E+03 -.443E+02 0.228E+03 0.423E+02 -.932E+01 -.224E+02 -.239E-03 0.122E-03 0.166E-03
-.613E+02 0.267E+03 -.316E+03 0.819E+02 -.301E+03 0.343E+03 -.208E+02 0.344E+02 -.269E+02 0.695E-04 -.605E-04 0.130E-04
-.404E+03 -.154E+03 0.106E+03 0.444E+03 0.160E+03 -.120E+03 -.402E+02 -.621E+01 0.138E+02 0.319E-03 0.721E-05 0.547E-04
0.220E+03 0.193E+03 0.341E+03 -.230E+03 -.215E+03 -.383E+03 0.102E+02 0.224E+02 0.420E+02 -.178E-04 -.471E-04 -.164E-03
-.605E+02 0.585E+02 0.394E+03 0.382E+02 -.493E+02 -.420E+03 0.226E+02 -.949E+01 0.262E+02 -.245E-04 0.176E-04 -.657E-04
-.440E+03 0.198E+03 -.140E+03 0.467E+03 -.210E+03 0.163E+03 -.265E+02 0.114E+02 -.234E+02 -.832E-04 0.207E-03 -.160E-04
-----------------------------------------------------------------------------------------------
-.205E+02 0.635E+01 0.270E+01 -.227E-12 0.199E-12 0.568E-13 0.205E+02 -.632E+01 -.271E+01 -.207E-03 0.135E-03 0.191E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03357 7.47023 5.42979 -0.012745 -0.151736 0.048869
2.96200 4.19893 5.37132 -0.255438 -0.473659 0.455411
3.60216 5.82441 5.29561 0.125634 0.281802 -0.036973
3.18589 8.28002 4.07403 -0.031517 -0.210168 -0.071677
3.86524 8.29839 6.49686 -0.028136 -0.202178 0.083960
1.50762 7.40567 5.84292 -0.053666 0.028567 0.038645
1.57485 4.52814 6.09773 0.222371 -0.075319 -0.210784
3.69464 3.07300 6.26904 -0.180166 0.997757 -0.497355
4.95563 6.09240 4.81759 -0.171311 -0.244069 0.128020
2.64019 3.48722 3.97492 -0.059606 0.372856 0.221647
5.10261 3.74704 3.94864 0.267872 -0.342160 -0.084484
6.11962 3.32207 4.85424 0.176709 0.018307 -0.075278
-----------------------------------------------------------------------------------
total drift: 0.004117 0.024114 -0.010185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.3779534428 eV
energy without entropy= -59.3895498817 energy(sigma->0) = -59.38181892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.623 0.947 0.504 2.073
2 0.615 0.915 0.470 2.000
3 0.980 2.069 0.019 3.068
4 1.475 3.749 0.006 5.230
5 1.475 3.748 0.006 5.229
6 1.475 3.750 0.006 5.231
7 1.475 3.744 0.006 5.225
8 1.476 3.736 0.006 5.217
9 1.493 3.637 0.010 5.139
10 1.476 3.743 0.006 5.225
11 1.510 3.543 0.011 5.065
12 1.511 3.532 0.010 5.054
--------------------------------------------------
tot 15.58 37.11 1.06 53.75
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 176.023
User time (sec): 175.047
System time (sec): 0.976
Elapsed time (sec): 176.796
Maximum memory used (kb): 910040.
Average memory used (kb): N/A
Minor page faults: 166748
Major page faults: 0
Voluntary context switches: 5155