./iterations/neb0_image08_iter78_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 03:23:50
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 0.315 0.764 0.531- 5 1.58 4 1.58 6 1.58 3 1.84
2 0.338 0.314 0.537- 7 1.59 12 1.59 10 1.59 8 1.59
3 0.426 0.617 0.523- 9 1.43 11 1.45 1 1.84
4 0.319 0.841 0.394- 1 1.58
5 0.374 0.851 0.649- 1 1.58
6 0.167 0.721 0.568- 1 1.58
7 0.256 0.435 0.596- 2 1.59
8 0.326 0.202 0.649- 2 1.59
9 0.551 0.675 0.489- 3 1.43
10 0.270 0.273 0.399- 2 1.59
11 0.387 0.549 0.401- 3 1.45
12 0.494 0.331 0.512- 2 1.59
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.315379320 0.763790950 0.531307470
0.337951690 0.313543340 0.536630010
0.425661690 0.616848060 0.523349430
0.319437740 0.841322270 0.393513430
0.374270820 0.851281400 0.648979620
0.167406570 0.720726040 0.567766330
0.255886220 0.435405180 0.596199660
0.325912710 0.201631960 0.648605390
0.551381410 0.674785900 0.488558830
0.270335510 0.272690360 0.398999680
0.387134670 0.549300360 0.401411050
0.493645380 0.331425970 0.511949890
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)
0.31537932 0.76379095 0.53130747
0.33795169 0.31354334 0.53663001
0.42566169 0.61684806 0.52334943
0.31943774 0.84132227 0.39351343
0.37427082 0.85128140 0.64897962
0.16740657 0.72072604 0.56776633
0.25588622 0.43540518 0.59619966
0.32591271 0.20163196 0.64860539
0.55138141 0.67478590 0.48855883
0.27033551 0.27269036 0.39899968
0.38713467 0.54930036 0.40141105
0.49364538 0.33142597 0.51194989
position of ions in cartesian coordinates (Angst):
3.15379320 7.63790950 5.31307470
3.37951690 3.13543340 5.36630010
4.25661690 6.16848060 5.23349430
3.19437740 8.41322270 3.93513430
3.74270820 8.51281400 6.48979620
1.67406570 7.20726040 5.67766330
2.55886220 4.35405180 5.96199660
3.25912710 2.01631960 6.48605390
5.51381410 6.74785900 4.88558830
2.70335510 2.72690360 3.98999680
3.87134670 5.49300360 4.01411050
4.93645380 3.31425970 5.11949890
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2275
Maximum index for augmentation-charges 4056 (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 : 920
total energy-change (2. order) : 0.7917841E+03 (-0.2602855E+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 = 1944.33531264
-Hartree energ DENC = -7438.29526343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66282551
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00096301
eigenvalues EBANDS = -462.73166944
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.78411092 eV
energy without entropy = 791.78507393 energy(sigma->0) = 791.78443193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6912343E+03 (-0.6736139E+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 = 1944.33531264
-Hartree energ DENC = -7438.29526343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66282551
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00893312
eigenvalues EBANDS = -1153.97587738
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.54979912 eV
energy without entropy = 100.54086600 energy(sigma->0) = 100.54682141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.1638606E+03 (-0.1635577E+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 = 1944.33531264
-Hartree energ DENC = -7438.29526343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66282551
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00916869
eigenvalues EBANDS = -1317.83670458
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31079251 eV
energy without entropy = -63.31996120 energy(sigma->0) = -63.31384874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4665818E+01 (-0.4650314E+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 = 1944.33531264
-Hartree energ DENC = -7438.29526343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66282551
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163766
eigenvalues EBANDS = -1322.50499166
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.97661062 eV
energy without entropy = -67.98824828 energy(sigma->0) = -67.98048984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.6501982E-01 (-0.6478246E-01)
number of electron 76.0000155 magnetization
augmentation part 12.0615557 magnetization
Broyden mixing:
rms(total) = 0.19700E+01 rms(broyden)= 0.19655E+01
rms(prec ) = 0.22595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7438.29526343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66282551
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1322.56997021
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.04163043 eV
energy without entropy = -68.05322684 energy(sigma->0) = -68.04549590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) : 0.4623463E+01 (-0.1889303E+01)
number of electron 76.0000143 magnetization
augmentation part 11.2278168 magnetization
Broyden mixing:
rms(total) = 0.10831E+01 rms(broyden)= 0.10824E+01
rms(prec ) = 0.11338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7537.23793130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25805636
PAW double counting = 6558.74774707 -6573.48216162
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1222.78329030
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41816698 eV
energy without entropy = -63.42976337 energy(sigma->0) = -63.42203245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.1499381E+00 (-0.9513504E-01)
number of electron 76.0000144 magnetization
augmentation part 11.2005287 magnetization
Broyden mixing:
rms(total) = 0.39828E+00 rms(broyden)= 0.39825E+00
rms(prec ) = 0.43176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
1.0596 1.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7548.70451061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09555171
PAW double counting = 8025.10888260 -8038.47203837
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1213.37552707
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26822891 eV
energy without entropy = -63.27982532 energy(sigma->0) = -63.27209438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3690993E-02 (-0.9007758E-02)
number of electron 76.0000144 magnetization
augmentation part 11.2017126 magnetization
Broyden mixing:
rms(total) = 0.13724E+00 rms(broyden)= 0.13723E+00
rms(prec ) = 0.15340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
2.3708 1.0679 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7555.08878683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53730874
PAW double counting = 8804.11740858 -8816.69374671
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1208.21613450
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26453792 eV
energy without entropy = -63.27613431 energy(sigma->0) = -63.26840338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1022921E-01 (-0.1890460E-02)
number of electron 76.0000144 magnetization
augmentation part 11.1974786 magnetization
Broyden mixing:
rms(total) = 0.32726E-01 rms(broyden)= 0.32714E-01
rms(prec ) = 0.39368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.4183 1.6511 1.0092 1.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7560.25335914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87218320
PAW double counting = 9209.30763669 -9221.48698846
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1203.79365224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.27476713 eV
energy without entropy = -63.28636352 energy(sigma->0) = -63.27863259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1903149E-02 (-0.5252798E-03)
number of electron 76.0000144 magnetization
augmentation part 11.1954681 magnetization
Broyden mixing:
rms(total) = 0.15830E-01 rms(broyden)= 0.15817E-01
rms(prec ) = 0.20493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.4708 1.8262 0.9623 0.9623 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7561.57104488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92117726
PAW double counting = 9174.03664991 -9186.19362794
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.54923744
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.27667027 eV
energy without entropy = -63.28826668 energy(sigma->0) = -63.28053574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8776602E-03 (-0.6371475E-04)
number of electron 76.0000144 magnetization
augmentation part 11.1962679 magnetization
Broyden mixing:
rms(total) = 0.76907E-02 rms(broyden)= 0.76878E-02
rms(prec ) = 0.12056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.5340 2.0724 1.1361 1.1361 0.8408 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7561.84648713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92499783
PAW double counting = 9158.33528642 -9170.48378197
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.28697591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.27754793 eV
energy without entropy = -63.28914434 energy(sigma->0) = -63.28141340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1308637E-02 (-0.3711091E-04)
number of electron 76.0000144 magnetization
augmentation part 11.1967882 magnetization
Broyden mixing:
rms(total) = 0.32282E-02 rms(broyden)= 0.32249E-02
rms(prec ) = 0.69093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
2.7227 2.3922 1.4610 1.0026 1.0026 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7562.25639693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93011787
PAW double counting = 9137.08462729 -9149.23340170
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.88321592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.27885657 eV
energy without entropy = -63.29045297 energy(sigma->0) = -63.28272204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) :-0.9504137E-03 (-0.1417092E-04)
number of electron 76.0000144 magnetization
augmentation part 11.1964832 magnetization
Broyden mixing:
rms(total) = 0.33504E-02 rms(broyden)= 0.33498E-02
rms(prec ) = 0.50565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.9132 2.4064 1.9029 1.1303 1.1303 1.0125 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7562.60843011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93626020
PAW double counting = 9129.16091129 -9141.31274380
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.53521738
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.27980699 eV
energy without entropy = -63.29140339 energy(sigma->0) = -63.28367245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.7941761E-03 (-0.1748479E-04)
number of electron 76.0000144 magnetization
augmentation part 11.1957163 magnetization
Broyden mixing:
rms(total) = 0.16523E-02 rms(broyden)= 0.16510E-02
rms(prec ) = 0.28211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
3.3088 2.4636 2.2440 1.3169 1.0431 1.0431 0.8774 0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7562.89305564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94122939
PAW double counting = 9135.66021408 -9147.81295047
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.25545134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28060116 eV
energy without entropy = -63.29219756 energy(sigma->0) = -63.28446663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 739
total energy-change (2. order) :-0.3050779E-03 (-0.3586661E-05)
number of electron 76.0000144 magnetization
augmentation part 11.1961476 magnetization
Broyden mixing:
rms(total) = 0.68178E-03 rms(broyden)= 0.68074E-03
rms(prec ) = 0.14968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
4.0770 2.6364 2.2077 1.5000 1.2023 1.0668 1.0668 0.9526 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7562.96063177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93836553
PAW double counting = 9137.73553809 -9149.88547766
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.18811325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28090624 eV
energy without entropy = -63.29250264 energy(sigma->0) = -63.28477171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1973591E-03 (-0.1805364E-05)
number of electron 76.0000144 magnetization
augmentation part 11.1961655 magnetization
Broyden mixing:
rms(total) = 0.49812E-03 rms(broyden)= 0.49749E-03
rms(prec ) = 0.95533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
4.7283 2.6768 2.3100 1.8022 1.2013 1.2013 1.0816 1.0816 0.9202 0.9459
0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7563.03798357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93826067
PAW double counting = 9138.23627971 -9150.38666377
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.11040946
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28110360 eV
energy without entropy = -63.29270000 energy(sigma->0) = -63.28496907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1257297E-03 (-0.7883855E-06)
number of electron 76.0000144 magnetization
augmentation part 11.1961746 magnetization
Broyden mixing:
rms(total) = 0.29166E-03 rms(broyden)= 0.29153E-03
rms(prec ) = 0.56204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
5.9884 2.8822 2.4765 2.1652 1.5006 1.1124 1.1124 0.9224 0.9224 1.0713
1.0713 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7563.06773659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93835594
PAW double counting = 9138.58154088 -9150.73176628
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.08103610
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28122933 eV
energy without entropy = -63.29282573 energy(sigma->0) = -63.28509480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.8605977E-04 (-0.6008861E-06)
number of electron 76.0000144 magnetization
augmentation part 11.1961428 magnetization
Broyden mixing:
rms(total) = 0.20488E-03 rms(broyden)= 0.20479E-03
rms(prec ) = 0.33636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
6.3244 3.0141 2.4864 2.3969 1.5822 1.2461 1.2461 1.0214 1.0214 0.9349
0.9349 1.0438 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7563.09260510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93873932
PAW double counting = 9138.24386623 -9150.39442127
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.05630739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28131539 eV
energy without entropy = -63.29291179 energy(sigma->0) = -63.28518086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3506697E-04 (-0.2437148E-06)
number of electron 76.0000144 magnetization
augmentation part 11.1961550 magnetization
Broyden mixing:
rms(total) = 0.12467E-03 rms(broyden)= 0.12454E-03
rms(prec ) = 0.19331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9122
6.9278 3.4947 2.6329 2.2165 2.0051 1.4492 1.1412 1.1412 1.0593 1.0593
0.9315 0.9315 0.8977 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7563.09320294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93857027
PAW double counting = 9137.91406527 -9150.06467978
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.05551610
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28135046 eV
energy without entropy = -63.29294686 energy(sigma->0) = -63.28521592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1702572E-04 (-0.1178483E-06)
number of electron 76.0000144 magnetization
augmentation part 11.1961504 magnetization
Broyden mixing:
rms(total) = 0.12755E-03 rms(broyden)= 0.12752E-03
rms(prec ) = 0.16599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
6.9962 3.6818 2.6227 2.2509 1.9693 1.1847 1.1847 1.1941 1.1941 0.9453
0.9453 0.9206 0.9692 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7563.09535976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93856992
PAW double counting = 9137.99620652 -9150.14676258
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.05343441
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28136748 eV
energy without entropy = -63.29296388 energy(sigma->0) = -63.28523295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6458616E-05 (-0.5410131E-07)
number of electron 76.0000144 magnetization
augmentation part 11.1961504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1944.33531264
-Hartree energ DENC = -7563.09715829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93865062
PAW double counting = 9137.98274351 -9150.13331727
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.05170533
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28137394 eV
energy without entropy = -63.29297034 energy(sigma->0) = -63.28523941
--------------------------------------------------------------------------------------------------------
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 -96.1420 2 -95.8115 3 -76.8713 4 -86.0911 5 -86.0853
6 -86.1269 7 -85.7121 8 -85.4949 9 -86.3476 10 -85.6425
11 -86.4307 12 -85.5843
E-fermi : -6.3051 XC(G=0): -2.1578 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7277 2.00000
2 -30.7223 2.00000
3 -30.4930 2.00000
4 -30.0734 2.00000
5 -30.0695 2.00000
6 -29.8705 2.00000
7 -29.6916 2.00000
8 -29.5954 2.00000
9 -29.4375 2.00000
10 -20.0575 2.00000
11 -14.5862 2.00000
12 -14.0062 2.00000
13 -13.9128 2.00000
14 -13.1140 2.00000
15 -12.5847 2.00000
16 -12.3489 2.00000
17 -12.2455 2.00000
18 -12.1638 2.00000
19 -12.0697 2.00000
20 -11.7173 2.00000
21 -11.0536 2.00000
22 -10.9718 2.00000
23 -10.9600 2.00000
24 -10.7490 2.00000
25 -10.5086 2.00000
26 -10.4693 2.00000
27 -10.4569 2.00000
28 -10.4366 2.00000
29 -10.4077 2.00000
30 -10.2982 2.00000
31 -9.9429 2.00000
32 -9.8073 2.00000
33 -9.7579 2.00000
34 -9.5481 2.00000
35 -9.4984 2.00000
36 -9.3879 2.00000
37 -9.2761 2.00000
38 -6.4719 1.99659
39 -1.8418 -0.00000
40 -1.4986 -0.00000
41 -0.7875 0.00000
42 0.2667 0.00000
43 1.1862 0.00000
44 1.3368 0.00000
45 1.4206 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7288 2.00000
2 -30.7236 2.00000
3 -30.4942 2.00000
4 -30.0747 2.00000
5 -30.0709 2.00000
6 -29.8719 2.00000
7 -29.6931 2.00000
8 -29.5966 2.00000
9 -29.4389 2.00000
10 -20.0579 2.00000
11 -14.5870 2.00000
12 -14.0071 2.00000
13 -13.9138 2.00000
14 -13.1148 2.00000
15 -12.5856 2.00000
16 -12.3500 2.00000
17 -12.2464 2.00000
18 -12.1646 2.00000
19 -12.0708 2.00000
20 -11.7182 2.00000
21 -11.0547 2.00000
22 -10.9733 2.00000
23 -10.9611 2.00000
24 -10.7502 2.00000
25 -10.5099 2.00000
26 -10.4705 2.00000
27 -10.4586 2.00000
28 -10.4381 2.00000
29 -10.4091 2.00000
30 -10.2996 2.00000
31 -9.9445 2.00000
32 -9.8088 2.00000
33 -9.7594 2.00000
34 -9.5496 2.00000
35 -9.4997 2.00000
36 -9.3893 2.00000
37 -9.2780 2.00000
38 -6.4735 2.00000
39 -1.8448 -0.00000
40 -1.5142 -0.00000
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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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27.769 38.761 0.004 0.001 -0.006 0.007 0.003 -0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -354.55634 3321.61632 -1022.72942 178.12346 24.11980 -185.76031
Hartree 1549.05430 5051.06583 962.97541 85.48156 -13.01424 -155.45223
E(xc) -408.59692 -408.81108 -408.73784 0.36537 0.11344 -0.02538
Local -2272.14424 -9480.93993 -1023.17193 -239.75691 5.20291 339.83465
n-local -303.13852 -309.85021 -304.36866 1.86517 3.50754 -1.07496
augment 149.79585 153.93834 150.00135 -2.92102 -1.93005 0.26938
Kinetic 1608.02718 1643.61902 1614.69132 -21.82649 -18.45647 2.42447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4800592 -9.2830707 -11.2611325 1.3311304 -0.4570720 0.2156071
in kB -18.3930905 -14.8731255 -18.0423312 2.1327069 -0.7323105 0.3454408
external PRESSURE = -17.1028491 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
-----------------------------------------------------------------------------------------------
0.346E+02 -.395E+02 -.189E+02 -.337E+02 0.395E+02 0.186E+02 -.815E+00 -.662E-01 0.157E+00 0.326E-04 0.455E-04 0.692E-04
0.120E+02 0.684E+02 -.170E+02 -.123E+02 -.699E+02 0.178E+02 0.362E+00 0.115E+01 -.703E+00 0.183E-03 -.124E-04 -.319E-04
-.468E+02 0.693E+01 -.195E+03 0.420E+02 -.245E+02 0.228E+03 0.486E+01 0.178E+02 -.335E+02 -.548E-05 -.479E-04 0.131E-03
0.554E+02 -.221E+03 0.344E+03 -.540E+02 0.246E+03 -.388E+03 -.154E+01 -.246E+02 0.443E+02 0.967E-04 0.867E-04 0.388E-04
-.998E+02 -.197E+03 -.325E+03 0.119E+03 0.225E+03 0.363E+03 -.189E+02 -.284E+02 -.380E+02 0.114E-03 0.539E-04 0.468E-04
0.411E+03 -.225E+02 -.108E+03 -.458E+03 0.878E+01 0.120E+03 0.477E+02 0.137E+02 -.120E+02 -.137E-04 -.770E-04 0.314E-05
0.285E+03 -.438E+02 -.246E+03 -.311E+03 0.805E+02 0.265E+03 0.263E+02 -.367E+02 -.190E+02 -.953E-05 0.183E-03 -.225E-03
0.441E+02 0.218E+03 -.298E+03 -.475E+02 -.252E+03 0.334E+03 0.334E+01 0.342E+02 -.357E+02 0.658E-04 -.236E-03 0.235E-04
-.514E+03 -.144E+03 0.516E+02 0.555E+03 0.158E+03 -.614E+02 -.411E+02 -.142E+02 0.983E+01 0.958E-03 0.262E-03 -.125E-03
0.202E+03 0.166E+03 0.340E+03 -.223E+03 -.178E+03 -.384E+03 0.212E+02 0.123E+02 0.437E+02 0.116E-03 0.343E-04 -.598E-04
0.270E+02 0.954E+02 0.449E+03 -.353E+02 -.115E+03 -.484E+03 0.815E+01 0.200E+02 0.354E+02 -.180E-03 -.347E-03 -.487E-03
-.410E+03 0.124E+03 0.214E+02 0.459E+03 -.118E+03 -.293E+02 -.493E+02 -.508E+01 0.804E+01 0.305E-03 0.131E-03 -.188E-03
-----------------------------------------------------------------------------------------------
-.270E+00 0.100E+02 -.246E+01 0.000E+00 0.000E+00 -.114E-12 0.266E+00 -.100E+02 0.246E+01 0.166E-02 0.762E-04 -.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.15379 7.63791 5.31307 0.081481 -0.031377 -0.051128
3.37952 3.13543 5.36630 0.043356 -0.337400 0.090211
4.25662 6.16848 5.23349 0.076964 0.237105 0.015936
3.19438 8.41322 3.93513 -0.077159 0.049456 0.050205
3.74271 8.51281 6.48980 0.018781 -0.010237 -0.035079
1.67407 7.20726 5.67766 0.257275 -0.064816 -0.142815
2.55886 4.35405 5.96200 0.007421 -0.019055 0.092992
3.25913 2.01632 6.48605 -0.108185 -0.228484 -0.220507
5.51381 6.74786 4.88559 -0.045279 0.096748 0.013697
2.70336 2.72690 3.99000 0.042843 -0.128910 0.215425
3.87135 5.49300 4.01411 -0.090134 0.306272 -0.167477
4.93645 3.31426 5.11950 -0.207365 0.130698 0.138539
-----------------------------------------------------------------------------------
total drift: -0.002118 -0.024239 -0.000492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.2813739397 eV
energy without entropy= -63.2929703397 energy(sigma->0) = -63.28523941
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.636 0.935 0.482 2.054
2 0.611 0.948 0.549 2.108
3 1.064 1.830 0.038 2.932
4 1.476 3.745 0.006 5.227
5 1.476 3.746 0.006 5.228
6 1.476 3.743 0.006 5.225
7 1.475 3.755 0.006 5.236
8 1.474 3.751 0.006 5.231
9 1.494 3.642 0.011 5.148
10 1.475 3.748 0.006 5.229
11 1.494 3.646 0.010 5.150
12 1.475 3.749 0.006 5.230
--------------------------------------------------
tot 15.63 37.24 1.13 54.00
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 177.718
User time (sec): 176.882
System time (sec): 0.836
Elapsed time (sec): 177.906
Maximum memory used (kb): 906112.
Average memory used (kb): N/A
Minor page faults: 176284
Major page faults: 0
Voluntary context switches: 2726