./iterations/neb0_image09_iter46_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 01:30:37
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 0.323 0.770 0.526- 5 1.58 4 1.58 6 1.58 3 1.82
2 0.328 0.305 0.545- 7 1.58 10 1.58 8 1.58 12 1.61
3 0.433 0.626 0.518- 9 1.43 11 1.45 1 1.82
4 0.318 0.854 0.392- 1 1.58
5 0.388 0.851 0.645- 1 1.58
6 0.177 0.721 0.562- 1 1.58
7 0.252 0.424 0.615- 2 1.58
8 0.297 0.172 0.624- 2 1.58
9 0.555 0.684 0.473- 3 1.43
10 0.276 0.288 0.397- 2 1.58
11 0.390 0.549 0.403- 3 1.45
12 0.487 0.328 0.547- 2 1.61
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)
0.322921180 0.770231250 0.526358780
0.327560990 0.305155500 0.544613540
0.433171430 0.626088180 0.517786720
0.318493900 0.853841610 0.392356660
0.388109320 0.851387530 0.645119850
0.177067890 0.720743680 0.561762600
0.252077320 0.424250240 0.615153230
0.297390560 0.171975620 0.624087050
0.555363170 0.684399230 0.472807810
0.275642550 0.287549970 0.396558540
0.389791840 0.549153940 0.403308150
0.486813580 0.327975020 0.547357800
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)
0.32292118 0.77023125 0.52635878
0.32756099 0.30515550 0.54461354
0.43317143 0.62608818 0.51778672
0.31849390 0.85384161 0.39235666
0.38810932 0.85138753 0.64511985
0.17706789 0.72074368 0.56176260
0.25207732 0.42425024 0.61515323
0.29739056 0.17197562 0.62408705
0.55536317 0.68439923 0.47280781
0.27564255 0.28754997 0.39655854
0.38979184 0.54915394 0.40330815
0.48681358 0.32797502 0.54735780
position of ions in cartesian coordinates (Angst):
3.22921180 7.70231250 5.26358780
3.27560990 3.05155500 5.44613540
4.33171430 6.26088180 5.17786720
3.18493900 8.53841610 3.92356660
3.88109320 8.51387530 6.45119850
1.77067890 7.20743680 5.61762600
2.52077320 4.24250240 6.15153230
2.97390560 1.71975620 6.24087050
5.55363170 6.84399230 4.72807810
2.75642550 2.87549970 3.96558540
3.89791840 5.49153940 4.03308150
4.86813580 3.27975020 5.47357800
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2274
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7979998E+03 (-0.2596407E+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 = 1885.25191598
-Hartree energ DENC = -7378.63248500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60616495
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00851114
eigenvalues EBANDS = -457.03111539
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.99983806 eV
energy without entropy = 798.00834920 energy(sigma->0) = 798.00267510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6960120E+03 (-0.6785283E+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 = 1885.25191598
-Hartree energ DENC = -7378.63248500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60616495
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00194473
eigenvalues EBANDS = -1153.05353024
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.98787907 eV
energy without entropy = 101.98593434 energy(sigma->0) = 101.98723083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1655445E+03 (-0.1652104E+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 = 1885.25191598
-Hartree energ DENC = -7378.63248500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60616495
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01464156
eigenvalues EBANDS = -1318.61074540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.55663926 eV
energy without entropy = -63.57128082 energy(sigma->0) = -63.56151978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4551395E+01 (-0.4532412E+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 = 1885.25191598
-Hartree energ DENC = -7378.63248500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60616495
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159798
eigenvalues EBANDS = -1323.15909712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.10803456 eV
energy without entropy = -68.11963254 energy(sigma->0) = -68.11190056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.5447162E-01 (-0.5432043E-01)
number of electron 75.9999831 magnetization
augmentation part 12.0590901 magnetization
Broyden mixing:
rms(total) = 0.19762E+01 rms(broyden)= 0.19719E+01
rms(prec ) = 0.22627E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7378.63248500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60616495
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1323.21356721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.16250618 eV
energy without entropy = -68.17410263 energy(sigma->0) = -68.16637166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) : 0.4579386E+01 (-0.1878095E+01)
number of electron 75.9999845 magnetization
augmentation part 11.2304643 magnetization
Broyden mixing:
rms(total) = 0.10895E+01 rms(broyden)= 0.10888E+01
rms(prec ) = 0.11397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7477.62147564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19539839
PAW double counting = 6570.84287751 -6585.56846708
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1223.42746939
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.58312002 eV
energy without entropy = -63.59471643 energy(sigma->0) = -63.58698549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.1488947E+00 (-0.9117032E-01)
number of electron 75.9999845 magnetization
augmentation part 11.2022168 magnetization
Broyden mixing:
rms(total) = 0.39773E+00 rms(broyden)= 0.39770E+00
rms(prec ) = 0.43066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
1.0592 1.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7489.36069896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04968223
PAW double counting = 8066.67067253 -8080.04015459
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1213.74974270
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43422532 eV
energy without entropy = -63.44582173 energy(sigma->0) = -63.43809079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1146340E-02 (-0.9056071E-02)
number of electron 75.9999845 magnetization
augmentation part 11.2038667 magnetization
Broyden mixing:
rms(total) = 0.13536E+00 rms(broyden)= 0.13535E+00
rms(prec ) = 0.15115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.3647 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7495.89440041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49663919
PAW double counting = 8859.82775676 -8872.41289266
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.44619803
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43307898 eV
energy without entropy = -63.44467538 energy(sigma->0) = -63.43694445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1077189E-01 (-0.1787612E-02)
number of electron 75.9999845 magnetization
augmentation part 11.1992294 magnetization
Broyden mixing:
rms(total) = 0.32259E-01 rms(broyden)= 0.32247E-01
rms(prec ) = 0.38508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.4326 1.6556 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7501.18484507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83273810
PAW double counting = 9263.47847584 -9275.67607697
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1203.89015895
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44385087 eV
energy without entropy = -63.45544728 energy(sigma->0) = -63.44771634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2029613E-02 (-0.4501202E-03)
number of electron 75.9999845 magnetization
augmentation part 11.1976054 magnetization
Broyden mixing:
rms(total) = 0.15262E-01 rms(broyden)= 0.15250E-01
rms(prec ) = 0.19563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.4725 1.8272 0.9692 0.9692 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7502.57481242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88205580
PAW double counting = 9232.27619980 -9244.44600868
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.57933117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44588048 eV
energy without entropy = -63.45747690 energy(sigma->0) = -63.44974595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.9304423E-03 (-0.5677094E-04)
number of electron 75.9999845 magnetization
augmentation part 11.1982988 magnetization
Broyden mixing:
rms(total) = 0.72356E-02 rms(broyden)= 0.72330E-02
rms(prec ) = 0.11357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.5322 2.0928 1.1442 1.1442 1.0051 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7502.90042788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88571259
PAW double counting = 9214.99841166 -9227.16158448
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.26493899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44681093 eV
energy without entropy = -63.45840734 energy(sigma->0) = -63.45067640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1306153E-02 (-0.3128565E-04)
number of electron 75.9999845 magnetization
augmentation part 11.1987077 magnetization
Broyden mixing:
rms(total) = 0.30069E-02 rms(broyden)= 0.30039E-02
rms(prec ) = 0.64716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.7335 2.4161 1.4632 0.9905 0.9905 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7503.39937447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89191255
PAW double counting = 9193.77607503 -9205.93957739
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.77316897
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44811708 eV
energy without entropy = -63.45971349 energy(sigma->0) = -63.45198255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.9207601E-03 (-0.1449402E-04)
number of electron 75.9999845 magnetization
augmentation part 11.1983784 magnetization
Broyden mixing:
rms(total) = 0.30435E-02 rms(broyden)= 0.30427E-02
rms(prec ) = 0.46330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.8916 2.4027 1.9032 1.1163 1.1163 1.0096 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7503.83756552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89900053
PAW double counting = 9186.50605881 -9198.67218529
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.34036254
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44903784 eV
energy without entropy = -63.46063425 energy(sigma->0) = -63.45290331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.6437837E-03 (-0.9323879E-05)
number of electron 75.9999845 magnetization
augmentation part 11.1978123 magnetization
Broyden mixing:
rms(total) = 0.13313E-02 rms(broyden)= 0.13306E-02
rms(prec ) = 0.25357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
3.3375 2.5042 2.1437 1.3446 0.9041 1.0567 1.0567 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.15414874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90370721
PAW double counting = 9192.56748979 -9204.73386170
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.02888435
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44968162 eV
energy without entropy = -63.46127803 energy(sigma->0) = -63.45354709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) :-0.3373439E-03 (-0.3249586E-05)
number of electron 75.9999845 magnetization
augmentation part 11.1981926 magnetization
Broyden mixing:
rms(total) = 0.54511E-03 rms(broyden)= 0.54417E-03
rms(prec ) = 0.13241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6843
4.1400 2.6821 2.2706 1.6449 1.1479 1.0599 1.0599 0.9408 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.29900998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90157982
PAW double counting = 9194.51278665 -9206.67646618
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.88492544
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45001897 eV
energy without entropy = -63.46161538 energy(sigma->0) = -63.45388444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1946721E-03 (-0.1191517E-05)
number of electron 75.9999845 magnetization
augmentation part 11.1981309 magnetization
Broyden mixing:
rms(total) = 0.46733E-03 rms(broyden)= 0.46710E-03
rms(prec ) = 0.85035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
5.0029 2.6878 2.3274 1.8481 1.1960 1.1960 0.9594 0.9594 1.0634 1.0634
0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.41441178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90250368
PAW double counting = 9195.71623597 -9207.88049405
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.77006363
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45021364 eV
energy without entropy = -63.46181005 energy(sigma->0) = -63.45407911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1226838E-03 (-0.7695945E-06)
number of electron 75.9999845 magnetization
augmentation part 11.1980876 magnetization
Broyden mixing:
rms(total) = 0.29287E-03 rms(broyden)= 0.29272E-03
rms(prec ) = 0.51371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
6.0673 2.9820 2.4053 2.1853 1.5381 1.1312 1.1312 0.9386 0.9386 0.9159
1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.46812510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90315106
PAW double counting = 9195.49794703 -9207.66247188
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.71685361
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45033632 eV
energy without entropy = -63.46193273 energy(sigma->0) = -63.45420179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.7410789E-04 (-0.4396840E-06)
number of electron 75.9999845 magnetization
augmentation part 11.1981129 magnetization
Broyden mixing:
rms(total) = 0.11788E-03 rms(broyden)= 0.11778E-03
rms(prec ) = 0.23810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
6.8258 3.3862 2.6173 2.4009 1.7513 1.2695 1.0833 1.0833 1.1435 1.1435
0.9261 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.48461671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90284542
PAW double counting = 9195.03227693 -9207.19674089
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.70019136
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45041043 eV
energy without entropy = -63.46200684 energy(sigma->0) = -63.45427590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3556629E-04 (-0.2285898E-06)
number of electron 75.9999845 magnetization
augmentation part 11.1981324 magnetization
Broyden mixing:
rms(total) = 0.14179E-03 rms(broyden)= 0.14174E-03
rms(prec ) = 0.17866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9350
7.0473 3.6797 2.6554 2.3017 1.9430 1.3639 1.1003 1.1003 1.0944 1.0944
0.9416 0.9416 0.9374 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.48864426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90268812
PAW double counting = 9194.68634028 -9206.85067947
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.69616684
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45044600 eV
energy without entropy = -63.46204241 energy(sigma->0) = -63.45431147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6307969E-05 (-0.5336187E-07)
number of electron 75.9999845 magnetization
augmentation part 11.1981324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1885.25191598
-Hartree energ DENC = -7504.49258391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90286225
PAW double counting = 9194.83674312 -9207.00112020
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.69236975
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45045230 eV
energy without entropy = -63.46204871 energy(sigma->0) = -63.45431777
--------------------------------------------------------------------------------------------------------
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 -96.0683 2 -95.8240 3 -76.7835 4 -86.0928 5 -86.0644
6 -86.1067 7 -85.8082 8 -85.6746 9 -86.3168 10 -85.6981
11 -86.3224 12 -85.4336
E-fermi : -6.2282 XC(G=0): -2.1651 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6500 2.00000
2 -30.7102 2.00000
3 -30.5459 2.00000
4 -30.0786 2.00000
5 -30.0573 2.00000
6 -29.8061 2.00000
7 -29.7593 2.00000
8 -29.6603 2.00000
9 -29.4060 2.00000
10 -20.0221 2.00000
11 -14.5648 2.00000
12 -14.0172 2.00000
13 -13.8621 2.00000
14 -13.0840 2.00000
15 -12.4923 2.00000
16 -12.3439 2.00000
17 -12.2245 2.00000
18 -12.1704 2.00000
19 -12.0566 2.00000
20 -11.7476 2.00000
21 -11.0087 2.00000
22 -10.9684 2.00000
23 -10.9232 2.00000
24 -10.7190 2.00000
25 -10.6552 2.00000
26 -10.4935 2.00000
27 -10.4720 2.00000
28 -10.4228 2.00000
29 -10.4182 2.00000
30 -10.3182 2.00000
31 -9.9377 2.00000
32 -9.7981 2.00000
33 -9.6867 2.00000
34 -9.5595 2.00000
35 -9.4962 2.00000
36 -9.4143 2.00000
37 -9.3639 2.00000
38 -6.3950 1.99656
39 -1.7273 -0.00000
40 -1.4423 -0.00000
41 -0.7707 0.00000
42 0.2656 0.00000
43 1.1994 0.00000
44 1.3317 0.00000
45 1.4771 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6509 2.00000
2 -30.7116 2.00000
3 -30.5472 2.00000
4 -30.0799 2.00000
5 -30.0588 2.00000
6 -29.8076 2.00000
7 -29.7608 2.00000
8 -29.6615 2.00000
9 -29.4074 2.00000
10 -20.0224 2.00000
11 -14.5655 2.00000
12 -14.0180 2.00000
13 -13.8630 2.00000
14 -13.0848 2.00000
15 -12.4932 2.00000
16 -12.3450 2.00000
17 -12.2255 2.00000
18 -12.1715 2.00000
19 -12.0577 2.00000
20 -11.7484 2.00000
21 -11.0098 2.00000
22 -10.9697 2.00000
23 -10.9244 2.00000
24 -10.7204 2.00000
25 -10.6563 2.00000
26 -10.4947 2.00000
27 -10.4734 2.00000
28 -10.4241 2.00000
29 -10.4196 2.00000
30 -10.3197 2.00000
31 -9.9393 2.00000
32 -9.7998 2.00000
33 -9.6883 2.00000
34 -9.5612 2.00000
35 -9.4976 2.00000
36 -9.4159 2.00000
37 -9.3655 2.00000
38 -6.3968 2.00056
39 -1.7304 -0.00000
40 -1.4571 -0.00000
41 -0.7135 0.00000
42 0.2937 0.00000
43 0.7558 0.00000
44 1.4705 0.00000
45 1.5125 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6509 2.00000
2 -30.7114 2.00000
3 -30.5471 2.00000
4 -30.0794 2.00000
5 -30.0587 2.00000
6 -29.8086 2.00000
7 -29.7607 2.00000
8 -29.6616 2.00000
9 -29.4072 2.00000
10 -20.0225 2.00000
11 -14.5653 2.00000
12 -14.0176 2.00000
13 -13.8640 2.00000
14 -13.0858 2.00000
15 -12.5024 2.00000
16 -12.3439 2.00000
17 -12.2085 2.00000
18 -12.1656 2.00000
19 -12.0567 2.00000
20 -11.7623 2.00000
21 -10.9990 2.00000
22 -10.9739 2.00000
23 -10.9225 2.00000
24 -10.7223 2.00000
25 -10.6573 2.00000
26 -10.4960 2.00000
27 -10.4859 2.00000
28 -10.4535 2.00000
29 -10.4060 2.00000
30 -10.3063 2.00000
31 -9.9412 2.00000
32 -9.7912 2.00000
33 -9.6719 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
19.891 27.761 0.005 0.001 -0.004 0.009 0.002 -0.008
27.761 38.750 0.007 0.002 -0.006 0.013 0.003 -0.012
0.005 0.007 4.385 -0.001 0.002 8.183 -0.001 0.004
0.001 0.002 -0.001 4.387 0.001 -0.001 8.187 0.001
-0.004 -0.006 0.002 0.001 4.386 0.004 0.001 8.185
0.009 0.013 8.183 -0.001 0.004 15.279 -0.002 0.007
0.002 0.003 -0.001 8.187 0.001 -0.002 15.288 0.002
-0.008 -0.012 0.004 0.001 8.185 0.007 0.002 15.284
total augmentation occupancy for first ion, spin component: 1
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1.141 -0.799 5.202 -0.345 0.768 -1.677 0.147 -0.348
0.358 -0.243 -0.345 6.401 0.359 0.148 -2.205 -0.150
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0.320 -0.209 -0.348 -0.150 -2.011 0.148 0.060 0.711
------------------------ 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 -424.56052 3412.92416 -1103.11646 240.43381 10.92318 -163.43044
Hartree 1493.41246 5106.82137 904.26231 124.50527 -24.74774 -146.25262
E(xc) -408.60096 -408.81136 -408.79593 0.39343 0.13422 -0.02455
Local -2148.66252 -9622.62926 -887.62770 -338.33793 29.44324 307.97542
n-local -304.01148 -307.93494 -305.19723 2.61008 3.41355 -0.65696
augment 150.08270 153.17362 150.54386 -3.38294 -1.84856 0.19213
Kinetic 1610.10619 1636.74075 1619.37439 -25.89439 -17.41269 1.85239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1555019 -9.6370088 -10.4781268 0.3273298 -0.0948004 -0.3446396
in kB -19.4752696 -15.4401971 -16.7878172 0.5244404 -0.1518871 -0.5521737
external PRESSURE = -17.2344280 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
-----------------------------------------------------------------------------------------------
0.327E+02 -.374E+02 -.138E+02 -.316E+02 0.365E+02 0.136E+02 -.106E+01 0.932E+00 0.231E+00 0.551E-04 -.794E-04 -.117E-03
0.122E+02 0.560E+02 -.226E+02 -.127E+02 -.570E+02 0.229E+02 0.165E+01 0.928E+00 -.325E+00 -.564E-04 0.285E-04 -.688E-04
-.572E+02 0.204E+02 -.188E+03 0.544E+02 -.359E+02 0.222E+03 0.284E+01 0.154E+02 -.346E+02 -.170E-03 0.288E-03 0.508E-03
0.653E+02 -.211E+03 0.342E+03 -.668E+02 0.238E+03 -.385E+03 0.150E+01 -.267E+02 0.432E+02 0.758E-04 0.580E-04 0.675E-04
-.120E+03 -.179E+03 -.331E+03 0.141E+03 0.206E+03 0.370E+03 -.213E+02 -.261E+02 -.384E+02 -.106E-03 -.471E-03 -.439E-03
0.407E+03 -.682E+01 -.106E+03 -.454E+03 -.919E+01 0.117E+03 0.472E+02 0.160E+02 -.114E+02 0.521E-03 0.425E-04 -.512E-04
0.261E+03 -.682E+02 -.271E+03 -.286E+03 0.106E+03 0.294E+03 0.243E+02 -.377E+02 -.227E+02 0.239E-03 -.756E-05 -.349E-03
0.101E+03 0.218E+03 -.230E+03 -.110E+03 -.260E+03 0.256E+03 0.923E+01 0.419E+02 -.254E+02 0.210E-03 0.122E-03 -.247E-03
-.505E+03 -.133E+03 0.962E+02 0.546E+03 0.148E+03 -.109E+03 -.402E+02 -.144E+02 0.129E+02 0.789E-03 0.338E-03 -.112E-05
0.172E+03 0.125E+03 0.368E+03 -.189E+03 -.130E+03 -.415E+03 0.165E+02 0.557E+01 0.475E+02 0.197E-03 -.272E-04 0.590E-04
0.283E+02 0.127E+03 0.414E+03 -.380E+02 -.150E+03 -.447E+03 0.970E+01 0.233E+02 0.332E+02 -.309E-03 -.251E-03 -.300E-03
-.399E+03 0.978E+02 -.600E+02 0.447E+03 -.908E+02 0.608E+02 -.485E+02 -.713E+01 -.824E+00 -.406E-03 -.157E-04 -.167E-03
-----------------------------------------------------------------------------------------------
-.186E+01 0.786E+01 -.346E+01 -.568E-13 0.284E-13 -.156E-12 0.189E+01 -.786E+01 0.344E+01 0.104E-02 0.256E-04 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22921 7.70231 5.26359 0.039690 -0.053124 -0.029904
3.27561 3.05155 5.44614 1.096085 -0.047730 -0.052548
4.33171 6.26088 5.17787 0.006638 -0.109387 -0.167874
3.18494 8.53842 3.92357 0.044922 0.042187 0.015006
3.88109 8.51388 6.45120 -0.145722 0.135620 0.009560
1.77068 7.20744 5.61763 0.112721 -0.008396 0.029810
2.52077 4.24250 6.15153 -0.137182 0.107516 0.152462
2.97391 1.71976 6.24087 -0.081024 -0.189642 0.105056
5.55363 6.84399 4.72808 0.051438 0.033358 0.010598
2.75643 2.87550 3.96559 -0.008462 0.007071 -0.085072
3.89792 5.49154 4.03308 -0.062522 0.237310 0.030868
4.86814 3.27975 5.47358 -0.916581 -0.154784 -0.017963
-----------------------------------------------------------------------------------
total drift: 0.030988 0.007269 -0.020570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4504523041 eV
energy without entropy= -63.4620487140 energy(sigma->0) = -63.45431777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.637 0.944 0.491 2.073
2 0.612 0.950 0.551 2.113
3 1.060 1.839 0.038 2.938
4 1.476 3.745 0.006 5.228
5 1.476 3.747 0.006 5.229
6 1.476 3.745 0.006 5.227
7 1.474 3.755 0.006 5.235
8 1.474 3.754 0.006 5.234
9 1.494 3.643 0.011 5.148
10 1.475 3.752 0.006 5.232
11 1.494 3.644 0.010 5.147
12 1.475 3.740 0.006 5.220
--------------------------------------------------
tot 15.62 37.26 1.14 54.03
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 174.774
User time (sec): 173.754
System time (sec): 1.020
Elapsed time (sec): 174.956
Maximum memory used (kb): 909676.
Average memory used (kb): N/A
Minor page faults: 150649
Major page faults: 0
Voluntary context switches: 3953