./iterations/neb0_image09_iter36_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:55:28
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 0.322 0.769 0.525- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.326 0.305 0.544- 7 1.56 10 1.57 8 1.58 12 1.60
3 0.433 0.625 0.518- 11 1.43 9 1.43 1 1.82
4 0.318 0.857 0.393- 1 1.58
5 0.388 0.850 0.644- 1 1.58
6 0.177 0.723 0.563- 1 1.58
7 0.252 0.423 0.614- 2 1.56
8 0.298 0.172 0.625- 2 1.58
9 0.555 0.685 0.472- 3 1.43
10 0.277 0.291 0.396- 2 1.57
11 0.393 0.546 0.406- 3 1.43
12 0.485 0.327 0.547- 2 1.60
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)
0.322416220 0.769484990 0.525041230
0.326348790 0.304547370 0.544372970
0.432950870 0.625194350 0.517659210
0.318411120 0.856591680 0.392925850
0.388038540 0.850441340 0.643645640
0.176920580 0.722561460 0.563342230
0.252268400 0.423000530 0.614473040
0.298237610 0.172025620 0.624991980
0.554867980 0.685195020 0.471768330
0.276767140 0.290674320 0.396043180
0.392664410 0.545535600 0.405619490
0.484512080 0.327499500 0.547387590
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)
0.32241622 0.76948499 0.52504123
0.32634879 0.30454737 0.54437297
0.43295087 0.62519435 0.51765921
0.31841112 0.85659168 0.39292585
0.38803854 0.85044134 0.64364564
0.17692058 0.72256146 0.56334223
0.25226840 0.42300053 0.61447304
0.29823761 0.17202562 0.62499198
0.55486798 0.68519502 0.47176833
0.27676714 0.29067432 0.39604318
0.39266441 0.54553560 0.40561949
0.48451208 0.32749950 0.54738759
position of ions in cartesian coordinates (Angst):
3.22416220 7.69484990 5.25041230
3.26348790 3.04547370 5.44372970
4.32950870 6.25194350 5.17659210
3.18411120 8.56591680 3.92925850
3.88038540 8.50441340 6.43645640
1.76920580 7.22561460 5.63342230
2.52268400 4.23000530 6.14473040
2.98237610 1.72025620 6.24991980
5.54867980 6.85195020 4.71768330
2.76767140 2.90674320 3.96043180
3.92664410 5.45535600 4.05619490
4.84512080 3.27499500 5.47387590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4061 (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) : 0.7994142E+03 (-0.2597585E+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 = 1908.65975041
-Hartree energ DENC = -7399.65981931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71404737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00026334
eigenvalues EBANDS = -458.11333686
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.41424692 eV
energy without entropy = 799.41451026 energy(sigma->0) = 799.41433470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6985468E+03 (-0.6813085E+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 = 1908.65975041
-Hartree energ DENC = -7399.65981931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71404737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00147524
eigenvalues EBANDS = -1156.66184729
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.86747507 eV
energy without entropy = 100.86599983 energy(sigma->0) = 100.86698332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1644979E+03 (-0.1641756E+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 = 1908.65975041
-Hartree energ DENC = -7399.65981931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71404737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01293293
eigenvalues EBANDS = -1321.17120849
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.63042843 eV
energy without entropy = -63.64336136 energy(sigma->0) = -63.63473941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4471743E+01 (-0.4454545E+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 = 1908.65975041
-Hartree energ DENC = -7399.65981931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71404737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -1325.64161636
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.10217167 eV
energy without entropy = -68.11376923 energy(sigma->0) = -68.10603752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.5334301E-01 (-0.5319426E-01)
number of electron 75.9999667 magnetization
augmentation part 12.0665972 magnetization
Broyden mixing:
rms(total) = 0.19981E+01 rms(broyden)= 0.19939E+01
rms(prec ) = 0.22822E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7399.65981931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71404737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1325.69495829
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.15551468 eV
energy without entropy = -68.16711117 energy(sigma->0) = -68.15938017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.4594594E+01 (-0.1877385E+01)
number of electron 75.9999688 magnetization
augmentation part 11.2407747 magnetization
Broyden mixing:
rms(total) = 0.11009E+01 rms(broyden)= 0.11002E+01
rms(prec ) = 0.11508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7499.15044338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32440596
PAW double counting = 6600.77986232 -6615.53619344
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1225.38240255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.56092046 eV
energy without entropy = -63.57251690 energy(sigma->0) = -63.56478594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1490949E+00 (-0.9366124E-01)
number of electron 75.9999687 magnetization
augmentation part 11.2087020 magnetization
Broyden mixing:
rms(total) = 0.39885E+00 rms(broyden)= 0.39882E+00
rms(prec ) = 0.43133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
1.0652 1.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7511.63280839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21904114
PAW double counting = 8153.94277815 -8167.35492653
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1214.98976053
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41182553 eV
energy without entropy = -63.42342197 energy(sigma->0) = -63.41569101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.1699387E-02 (-0.8960889E-02)
number of electron 75.9999687 magnetization
augmentation part 11.2124849 magnetization
Broyden mixing:
rms(total) = 0.13547E+00 rms(broyden)= 0.13546E+00
rms(prec ) = 0.15125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.3731 1.0889 1.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7518.10941629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65746639
PAW double counting = 8971.30234879 -8983.93269349
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1209.73168217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41012614 eV
energy without entropy = -63.42172258 energy(sigma->0) = -63.41399162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1018953E-01 (-0.1788747E-02)
number of electron 75.9999687 magnetization
augmentation part 11.2074840 magnetization
Broyden mixing:
rms(total) = 0.31641E-01 rms(broyden)= 0.31629E-01
rms(prec ) = 0.38157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.4292 1.6375 1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7523.56285141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00138977
PAW double counting = 9392.86378933 -9405.11681779
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1205.00967620
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42031567 eV
energy without entropy = -63.43191211 energy(sigma->0) = -63.42418115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1986328E-02 (-0.4439883E-03)
number of electron 75.9999687 magnetization
augmentation part 11.2058416 magnetization
Broyden mixing:
rms(total) = 0.15135E-01 rms(broyden)= 0.15123E-01
rms(prec ) = 0.19705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.4749 1.8165 0.9781 0.9781 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7524.95462715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04988509
PAW double counting = 9361.44436428 -9373.67239113
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.69338372
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42230200 eV
energy without entropy = -63.43389844 energy(sigma->0) = -63.42616748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.9934471E-03 (-0.5638216E-04)
number of electron 75.9999687 magnetization
augmentation part 11.2065817 magnetization
Broyden mixing:
rms(total) = 0.71613E-02 rms(broyden)= 0.71589E-02
rms(prec ) = 0.11544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.5354 2.1097 1.1401 1.1401 1.0125 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7525.31466251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05452855
PAW double counting = 9344.54632918 -9356.76675638
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.34658492
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42329544 eV
energy without entropy = -63.43489189 energy(sigma->0) = -63.42716092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1364024E-02 (-0.3016782E-04)
number of electron 75.9999687 magnetization
augmentation part 11.2069382 magnetization
Broyden mixing:
rms(total) = 0.30473E-02 rms(broyden)= 0.30447E-02
rms(prec ) = 0.66845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.7083 2.4076 1.4557 1.0005 1.0005 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7525.83334503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06086194
PAW double counting = 9322.79161460 -9335.01253949
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.83510212
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42465947 eV
energy without entropy = -63.43625591 energy(sigma->0) = -63.42852495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.9726140E-03 (-0.1442387E-04)
number of electron 75.9999687 magnetization
augmentation part 11.2066671 magnetization
Broyden mixing:
rms(total) = 0.30112E-02 rms(broyden)= 0.30104E-02
rms(prec ) = 0.47457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.9037 2.4046 1.9684 1.1259 1.1259 1.0127 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.27177106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06741340
PAW double counting = 9316.03630628 -9328.25967966
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.40175168
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42563208 eV
energy without entropy = -63.43722852 energy(sigma->0) = -63.42949756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) :-0.7500720E-03 (-0.1193898E-04)
number of electron 75.9999687 magnetization
augmentation part 11.2060401 magnetization
Broyden mixing:
rms(total) = 0.13842E-02 rms(broyden)= 0.13833E-02
rms(prec ) = 0.25827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
3.3845 2.5103 2.1412 1.3643 0.9167 1.0718 1.0718 0.9993 0.9993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.63560561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07287841
PAW double counting = 9322.28605233 -9334.51006676
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.04349116
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42638215 eV
energy without entropy = -63.43797860 energy(sigma->0) = -63.43024763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.3558314E-03 (-0.4008351E-05)
number of electron 75.9999687 magnetization
augmentation part 11.2065313 magnetization
Broyden mixing:
rms(total) = 0.58811E-03 rms(broyden)= 0.58692E-03
rms(prec ) = 0.13387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
4.2142 2.6666 2.2593 1.6341 1.1859 1.0718 1.0718 0.9473 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.77096303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07006305
PAW double counting = 9323.85364825 -9336.07462527
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.90871162
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42673798 eV
energy without entropy = -63.43833443 energy(sigma->0) = -63.43060347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.1924948E-03 (-0.1183161E-05)
number of electron 75.9999687 magnetization
augmentation part 11.2063825 magnetization
Broyden mixing:
rms(total) = 0.45170E-03 rms(broyden)= 0.45151E-03
rms(prec ) = 0.85143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7860
5.2238 2.6701 2.3478 1.9325 1.2170 1.2170 1.1031 1.1031 0.9277 0.9520
0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.88901858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07157512
PAW double counting = 9325.18843292 -9337.41047912
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.79129146
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42693048 eV
energy without entropy = -63.43852692 energy(sigma->0) = -63.43079596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.1344242E-03 (-0.9639304E-06)
number of electron 75.9999687 magnetization
augmentation part 11.2063340 magnetization
Broyden mixing:
rms(total) = 0.32933E-03 rms(broyden)= 0.32914E-03
rms(prec ) = 0.53406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
6.1100 2.9061 2.3330 2.3330 1.5142 1.1397 1.1397 0.9433 0.9433 0.9128
1.0862 1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.93825947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07195420
PAW double counting = 9325.08713804 -9337.30921927
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.74252904
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42706490 eV
energy without entropy = -63.43866135 energy(sigma->0) = -63.43093038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.6759245E-04 (-0.3948488E-06)
number of electron 75.9999687 magnetization
augmentation part 11.2063894 magnetization
Broyden mixing:
rms(total) = 0.12108E-03 rms(broyden)= 0.12093E-03
rms(prec ) = 0.24787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
6.7806 3.2972 2.5454 2.3488 1.8524 1.1145 1.1145 0.9373 0.9373 1.2302
1.2302 0.9238 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.94599035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07133856
PAW double counting = 9324.47690874 -9336.69878432
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.73445577
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42713250 eV
energy without entropy = -63.43872894 energy(sigma->0) = -63.43099798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3439263E-04 (-0.2203596E-06)
number of electron 75.9999687 magnetization
augmentation part 11.2063846 magnetization
Broyden mixing:
rms(total) = 0.13456E-03 rms(broyden)= 0.13450E-03
rms(prec ) = 0.18032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.0519 3.6204 2.5977 2.2962 1.8470 1.1624 1.1624 1.1782 1.1782 1.2100
0.9395 0.9395 1.0550 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.95490951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07144608
PAW double counting = 9324.33655704 -9336.55846554
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.72564560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42716689 eV
energy without entropy = -63.43876333 energy(sigma->0) = -63.43103237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8826478E-05 (-0.6299959E-07)
number of electron 75.9999687 magnetization
augmentation part 11.2063846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1908.65975041
-Hartree energ DENC = -7526.95865650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07160892
PAW double counting = 9324.40687042 -9336.62878562
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.72206358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42717571 eV
energy without entropy = -63.43877216 energy(sigma->0) = -63.43104120
--------------------------------------------------------------------------------------------------------
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 -96.0502 2 -95.7457 3 -76.8113 4 -86.0824 5 -85.9737
6 -86.1398 7 -85.8515 8 -85.6919 9 -86.2559 10 -85.7487
11 -86.4136 12 -85.3921
E-fermi : -6.2306 XC(G=0): -2.1616 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7000 2.00000
2 -30.7083 2.00000
3 -30.6258 2.00000
4 -30.0845 2.00000
5 -30.0041 2.00000
6 -29.8351 2.00000
7 -29.8169 2.00000
8 -29.7219 2.00000
9 -29.4020 2.00000
10 -20.0262 2.00000
11 -14.5782 2.00000
12 -14.0250 2.00000
13 -13.8835 2.00000
14 -13.0993 2.00000
15 -12.5005 2.00000
16 -12.3125 2.00000
17 -12.2652 2.00000
18 -12.2132 2.00000
19 -12.0766 2.00000
20 -11.7585 2.00000
21 -11.0282 2.00000
22 -10.9411 2.00000
23 -10.9258 2.00000
24 -10.7827 2.00000
25 -10.6864 2.00000
26 -10.5037 2.00000
27 -10.5022 2.00000
28 -10.4462 2.00000
29 -10.4176 2.00000
30 -10.2961 2.00000
31 -9.9100 2.00000
32 -9.8166 2.00000
33 -9.7006 2.00000
34 -9.5993 2.00000
35 -9.4892 2.00000
36 -9.3861 2.00000
37 -9.3587 2.00000
38 -6.3974 1.99642
39 -1.6073 -0.00000
40 -1.5058 -0.00000
41 -0.7475 0.00000
42 0.2865 0.00000
43 1.2179 0.00000
44 1.3444 0.00000
45 1.4489 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7009 2.00000
2 -30.7097 2.00000
3 -30.6271 2.00000
4 -30.0859 2.00000
5 -30.0055 2.00000
6 -29.8365 2.00000
7 -29.8184 2.00000
8 -29.7230 2.00000
9 -29.4033 2.00000
10 -20.0265 2.00000
11 -14.5790 2.00000
12 -14.0258 2.00000
13 -13.8844 2.00000
14 -13.1001 2.00000
15 -12.5014 2.00000
16 -12.3136 2.00000
17 -12.2662 2.00000
18 -12.2142 2.00000
19 -12.0776 2.00000
20 -11.7595 2.00000
21 -11.0292 2.00000
22 -10.9424 2.00000
23 -10.9271 2.00000
24 -10.7840 2.00000
25 -10.6875 2.00000
26 -10.5049 2.00000
27 -10.5035 2.00000
28 -10.4475 2.00000
29 -10.4192 2.00000
30 -10.2974 2.00000
31 -9.9117 2.00000
32 -9.8182 2.00000
33 -9.7023 2.00000
34 -9.6008 2.00000
35 -9.4907 2.00000
36 -9.3876 2.00000
37 -9.3604 2.00000
38 -6.3994 2.00089
39 -1.6140 -0.00000
40 -1.5153 -0.00000
41 -0.6906 0.00000
42 0.3208 0.00000
43 0.7511 0.00000
44 1.4743 0.00000
45 1.5237 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7009 2.00000
2 -30.7098 2.00000
3 -30.6267 2.00000
4 -30.0854 2.00000
5 -30.0051 2.00000
6 -29.8375 2.00000
7 -29.8189 2.00000
8 -29.7228 2.00000
9 -29.4031 2.00000
10 -20.0266 2.00000
11 -14.5786 2.00000
12 -14.0256 2.00000
13 -13.8853 2.00000
14 -13.1014 2.00000
15 -12.5104 2.00000
16 -12.3198 2.00000
17 -12.2399 2.00000
18 -12.2108 2.00000
19 -12.0762 2.00000
20 -11.7726 2.00000
21 -11.0176 2.00000
22 -10.9482 2.00000
23 -10.9265 2.00000
24 -10.7866 2.00000
25 -10.6882 2.00000
26 -10.5098 2.00000
27 -10.5022 2.00000
28 -10.4681 2.00000
29 -10.4236 2.00000
30 -10.2833 2.00000
31 -9.9135 2.00000
32 -9.8068 2.00000
33 -9.6845 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
19.889 27.758 0.003 -0.000 -0.005 0.006 -0.000 -0.009
27.758 38.746 0.004 -0.000 -0.007 0.008 -0.001 -0.012
0.003 0.004 4.385 -0.001 0.002 8.182 -0.001 0.004
-0.000 -0.000 -0.001 4.387 0.001 -0.001 8.187 0.001
-0.005 -0.007 0.002 0.001 4.386 0.004 0.001 8.185
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-0.000 -0.001 -0.001 8.187 0.001 -0.002 15.287 0.002
-0.009 -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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1.217 -0.842 5.232 -0.382 0.756 -1.687 0.163 -0.343
0.518 -0.339 -0.382 6.329 0.291 0.163 -2.176 -0.123
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0.343 -0.223 -0.343 -0.123 -2.038 0.146 0.049 0.722
------------------------ 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 -435.33716 3450.83289 -1106.84070 245.64487 2.87009 -182.73727
Hartree 1489.22149 5135.61089 902.12832 132.03536 -27.90251 -158.86410
E(xc) -408.82501 -408.98082 -408.99554 0.39394 0.13033 -0.03190
Local -2135.04195 -9687.32653 -882.20236 -351.52420 40.51409 338.78678
n-local -303.90702 -307.41088 -305.24109 2.42120 3.18181 -1.03384
augment 150.30754 152.95939 150.62919 -3.31051 -1.76783 0.38410
Kinetic 1612.52334 1635.36764 1620.74673 -25.19158 -16.45384 3.30604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9801519 -8.8687884 -9.6968185 0.4690631 0.5721311 -0.1901891
in kB -17.5921505 -14.2093716 -15.5360227 0.7515222 0.9166555 -0.3047166
external PRESSURE = -15.7791816 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
-----------------------------------------------------------------------------------------------
0.335E+02 -.317E+02 -.541E+01 -.325E+02 0.312E+02 0.579E+01 -.779E+00 0.646E+00 -.343E+00 0.850E-04 0.195E-05 -.343E-04
0.188E+02 0.631E+02 -.222E+02 -.187E+02 -.634E+02 0.226E+02 0.128E+01 0.772E-01 -.362E+00 0.125E-03 0.590E-05 -.543E-04
-.564E+02 0.135E+02 -.189E+03 0.541E+02 -.277E+02 0.224E+03 0.235E+01 0.143E+02 -.352E+02 0.129E-03 0.338E-03 0.270E-03
0.653E+02 -.208E+03 0.340E+03 -.665E+02 0.236E+03 -.382E+03 0.121E+01 -.280E+02 0.421E+02 0.834E-04 -.494E-04 0.141E-03
-.122E+03 -.180E+03 -.332E+03 0.143E+03 0.206E+03 0.371E+03 -.213E+02 -.261E+02 -.382E+02 -.100E-03 -.373E-03 -.339E-03
0.406E+03 -.622E+01 -.108E+03 -.453E+03 -.896E+01 0.120E+03 0.474E+02 0.151E+02 -.127E+02 0.471E-03 0.589E-04 -.584E-04
0.267E+03 -.729E+02 -.274E+03 -.291E+03 0.112E+03 0.297E+03 0.241E+02 -.383E+02 -.231E+02 0.245E-03 -.399E-04 -.298E-03
0.100E+03 0.221E+03 -.232E+03 -.109E+03 -.263E+03 0.258E+03 0.830E+01 0.420E+02 -.262E+02 0.249E-03 0.856E-04 -.191E-03
-.502E+03 -.137E+03 0.996E+02 0.541E+03 0.151E+03 -.112E+03 -.393E+02 -.146E+02 0.128E+02 0.719E-03 0.268E-03 -.233E-04
0.175E+03 0.127E+03 0.373E+03 -.191E+03 -.131E+03 -.422E+03 0.158E+02 0.408E+01 0.484E+02 0.187E-03 -.617E-04 0.411E-04
0.205E+02 0.125E+03 0.412E+03 -.298E+02 -.150E+03 -.445E+03 0.912E+01 0.251E+02 0.337E+02 -.156E-03 -.168E-03 -.294E-03
-.404E+03 0.100E+03 -.628E+02 0.453E+03 -.928E+02 0.637E+02 -.488E+02 -.730E+01 -.910E+00 -.929E-04 -.418E-05 -.170E-03
-----------------------------------------------------------------------------------------------
0.748E+00 0.131E+02 0.342E-01 -.171E-12 -.568E-13 -.568E-13 -.728E+00 -.131E+02 -.354E-01 0.194E-02 0.617E-04 -.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22416 7.69485 5.25041 0.235523 0.173037 0.035575
3.26349 3.04547 5.44373 1.306144 -0.216081 -0.003157
4.32951 6.25194 5.17659 0.118420 0.090472 -0.107153
3.18411 8.56592 3.92926 0.013404 -0.106843 0.025182
3.88039 8.50441 6.43646 -0.076957 0.140298 0.057209
1.76921 7.22561 5.63342 -0.051495 -0.121309 -0.039324
2.52268 4.23001 6.14473 -0.455359 0.493656 0.409854
2.98238 1.72026 6.24992 -0.204771 -0.321879 0.069608
5.54868 6.85195 4.71768 -0.018610 0.003055 0.059478
2.76767 2.90674 3.96043 -0.197458 -0.174174 -0.353109
3.92664 5.45536 4.05619 -0.154664 0.172345 -0.154835
4.84512 3.27500 5.47388 -0.514175 -0.132577 0.000673
-----------------------------------------------------------------------------------
total drift: 0.022296 0.009564 -0.002243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4271757147 eV
energy without entropy= -63.4387721584 energy(sigma->0) = -63.43104120
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.945 0.491 2.074
2 0.616 0.969 0.572 2.157
3 1.060 1.840 0.039 2.938
4 1.476 3.744 0.006 5.226
5 1.476 3.748 0.006 5.230
6 1.476 3.747 0.006 5.229
7 1.474 3.762 0.006 5.242
8 1.474 3.755 0.006 5.235
9 1.494 3.642 0.010 5.146
10 1.474 3.756 0.006 5.237
11 1.494 3.648 0.010 5.152
12 1.474 3.746 0.006 5.226
--------------------------------------------------
tot 15.63 37.30 1.17 54.09
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 173.894
User time (sec): 173.114
System time (sec): 0.780
Elapsed time (sec): 174.071
Maximum memory used (kb): 910200.
Average memory used (kb): N/A
Minor page faults: 166765
Major page faults: 0
Voluntary context switches: 2576