./iterations/neb0_image09_iter39_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 01:05:57
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 0.770 0.525- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.329 0.305 0.544- 12 1.56 10 1.58 7 1.58 8 1.58
3 0.433 0.625 0.517- 11 1.43 9 1.43 1 1.82
4 0.318 0.856 0.393- 1 1.58
5 0.388 0.851 0.644- 1 1.58
6 0.177 0.722 0.563- 1 1.58
7 0.252 0.423 0.615- 2 1.58
8 0.298 0.172 0.625- 2 1.58
9 0.555 0.685 0.472- 3 1.43
10 0.276 0.290 0.396- 2 1.58
11 0.392 0.546 0.405- 3 1.43
12 0.483 0.327 0.547- 2 1.56
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)
0.322304270 0.769903110 0.525432330
0.328785570 0.304926530 0.544225170
0.433016900 0.625106610 0.517420470
0.318412220 0.855959990 0.392690950
0.388236790 0.850673180 0.644092240
0.176917640 0.722092150 0.562916320
0.251863420 0.423388970 0.614786850
0.297872720 0.172001850 0.624695530
0.554914200 0.684976560 0.471963010
0.276367490 0.289889600 0.396282630
0.392220910 0.546461850 0.405366550
0.483491610 0.327371400 0.547398680
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)
0.32230427 0.76990311 0.52543233
0.32878557 0.30492653 0.54422517
0.43301690 0.62510661 0.51742047
0.31841222 0.85595999 0.39269095
0.38823679 0.85067318 0.64409224
0.17691764 0.72209215 0.56291632
0.25186342 0.42338897 0.61478685
0.29787272 0.17200185 0.62469553
0.55491420 0.68497656 0.47196301
0.27636749 0.28988960 0.39628263
0.39222091 0.54646185 0.40536655
0.48349161 0.32737140 0.54739868
position of ions in cartesian coordinates (Angst):
3.22304270 7.69903110 5.25432330
3.28785570 3.04926530 5.44225170
4.33016900 6.25106610 5.17420470
3.18412220 8.55959990 3.92690950
3.88236790 8.50673180 6.44092240
1.76917640 7.22092150 5.62916320
2.51863420 4.23388970 6.14786850
2.97872720 1.72001850 6.24695530
5.54914200 6.84976560 4.71963010
2.76367490 2.89889600 3.96282630
3.92220910 5.46461850 4.05366550
4.83491610 3.27371400 5.47398680
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2268
Maximum index for augmentation-charges 4059 (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) : 0.7994969E+03 (-0.2597891E+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 = 1910.24372963
-Hartree energ DENC = -7400.91858289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73523700
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00046475
eigenvalues EBANDS = -458.37784016
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.49687698 eV
energy without entropy = 799.49641224 energy(sigma->0) = 799.49672207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6985917E+03 (-0.6814597E+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 = 1910.24372963
-Hartree energ DENC = -7400.91858289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73523700
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00150780
eigenvalues EBANDS = -1156.97058383
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.90517636 eV
energy without entropy = 100.90366857 energy(sigma->0) = 100.90467376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1645321E+03 (-0.1642105E+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 = 1910.24372963
-Hartree energ DENC = -7400.91858289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73523700
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01244343
eigenvalues EBANDS = -1321.51363942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.62694360 eV
energy without entropy = -63.63938702 energy(sigma->0) = -63.63109141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4487822E+01 (-0.4471853E+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 = 1910.24372963
-Hartree energ DENC = -7400.91858289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73523700
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159792
eigenvalues EBANDS = -1326.00061592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.11476561 eV
energy without entropy = -68.12636353 energy(sigma->0) = -68.11863158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.5229691E-01 (-0.5215355E-01)
number of electron 75.9999694 magnetization
augmentation part 12.0685339 magnetization
Broyden mixing:
rms(total) = 0.19990E+01 rms(broyden)= 0.19947E+01
rms(prec ) = 0.22826E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7400.91858289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.73523700
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1326.05291140
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.16706252 eV
energy without entropy = -68.17865901 energy(sigma->0) = -68.17092801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4589721E+01 (-0.1877088E+01)
number of electron 75.9999714 magnetization
augmentation part 11.2430436 magnetization
Broyden mixing:
rms(total) = 0.11009E+01 rms(broyden)= 0.11002E+01
rms(prec ) = 0.11506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7500.43469481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34846674
PAW double counting = 6602.79470667 -6617.55427691
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1225.71937269
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.57734116 eV
energy without entropy = -63.58893758 energy(sigma->0) = -63.58120663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1478217E+00 (-0.9312309E-01)
number of electron 75.9999713 magnetization
augmentation part 11.2113824 magnetization
Broyden mixing:
rms(total) = 0.39876E+00 rms(broyden)= 0.39874E+00
rms(prec ) = 0.43101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
1.0645 1.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7512.98777690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24877486
PAW double counting = 8158.55210578 -8171.96703357
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1215.26341945
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42951942 eV
energy without entropy = -63.44111587 energy(sigma->0) = -63.43338491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7858420E-03 (-0.8945664E-02)
number of electron 75.9999713 magnetization
augmentation part 11.2141350 magnetization
Broyden mixing:
rms(total) = 0.13553E+00 rms(broyden)= 0.13552E+00
rms(prec ) = 0.15095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.3730 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7519.50453328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69086910
PAW double counting = 8978.47648645 -8991.11606175
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1209.96332395
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42873358 eV
energy without entropy = -63.44033002 energy(sigma->0) = -63.43259906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1063413E-01 (-0.1705537E-02)
number of electron 75.9999713 magnetization
augmentation part 11.2097131 magnetization
Broyden mixing:
rms(total) = 0.31176E-01 rms(broyden)= 0.31164E-01
rms(prec ) = 0.37261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
2.4322 1.6289 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7524.86931260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03000723
PAW double counting = 9399.03914326 -9411.29891946
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1205.32811599
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43936771 eV
energy without entropy = -63.45096415 energy(sigma->0) = -63.44323319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.1954424E-02 (-0.4139165E-03)
number of electron 75.9999713 magnetization
augmentation part 11.2080573 magnetization
Broyden mixing:
rms(total) = 0.15191E-01 rms(broyden)= 0.15180E-01
rms(prec ) = 0.19248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
2.4749 1.8134 0.9740 0.9740 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7526.24599081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07868848
PAW double counting = 9369.76310631 -9381.99841151
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1204.02654446
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44132214 eV
energy without entropy = -63.45291858 energy(sigma->0) = -63.44518762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.9632807E-03 (-0.4867887E-04)
number of electron 75.9999713 magnetization
augmentation part 11.2086910 magnetization
Broyden mixing:
rms(total) = 0.71843E-02 rms(broyden)= 0.71822E-02
rms(prec ) = 0.11019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.5380 2.1377 1.1440 1.1440 1.0151 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7526.61294847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08370682
PAW double counting = 9352.18035979 -9364.40847483
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.67275858
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44228542 eV
energy without entropy = -63.45388186 energy(sigma->0) = -63.44615090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1306284E-02 (-0.2683944E-04)
number of electron 75.9999713 magnetization
augmentation part 11.2090462 magnetization
Broyden mixing:
rms(total) = 0.29256E-02 rms(broyden)= 0.29233E-02
rms(prec ) = 0.61352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.7385 2.4177 1.4814 0.9932 0.9932 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7527.13654808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09020021
PAW double counting = 9329.81830602 -9342.04653736
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.15684235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44359170 eV
energy without entropy = -63.45518815 energy(sigma->0) = -63.44745718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.8774682E-03 (-0.1197386E-04)
number of electron 75.9999713 magnetization
augmentation part 11.2087611 magnetization
Broyden mixing:
rms(total) = 0.28448E-02 rms(broyden)= 0.28441E-02
rms(prec ) = 0.43861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.8034 2.3361 2.1287 1.1410 1.1410 1.0267 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7527.56527194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09690803
PAW double counting = 9323.92159793 -9336.15199894
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.73353410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44446917 eV
energy without entropy = -63.45606561 energy(sigma->0) = -63.44833465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) :-0.6457898E-03 (-0.8347284E-05)
number of electron 75.9999713 magnetization
augmentation part 11.2081667 magnetization
Broyden mixing:
rms(total) = 0.11550E-02 rms(broyden)= 0.11542E-02
rms(prec ) = 0.23115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
3.3228 2.5146 2.1795 1.4181 0.9160 1.0619 1.0619 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7527.91691819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10218474
PAW double counting = 9330.65824088 -9342.88905218
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.38740007
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44511496 eV
energy without entropy = -63.45671140 energy(sigma->0) = -63.44898044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 707
total energy-change (2. order) :-0.2953130E-03 (-0.2882643E-05)
number of electron 75.9999713 magnetization
augmentation part 11.2085795 magnetization
Broyden mixing:
rms(total) = 0.50992E-03 rms(broyden)= 0.50904E-03
rms(prec ) = 0.12297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
4.2606 2.7106 2.2764 1.7142 1.1662 1.0864 1.0864 0.9422 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7528.06093470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09983579
PAW double counting = 9331.23069631 -9343.45873216
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.24410537
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44541027 eV
energy without entropy = -63.45700672 energy(sigma->0) = -63.44927575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1866402E-03 (-0.1279596E-05)
number of electron 75.9999713 magnetization
augmentation part 11.2085178 magnetization
Broyden mixing:
rms(total) = 0.42645E-03 rms(broyden)= 0.42622E-03
rms(prec ) = 0.77093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
5.0180 2.6774 2.3672 1.7318 1.3079 1.3079 0.9489 0.9489 1.0752 1.0752
0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7528.18771620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10100537
PAW double counting = 9332.32616200 -9344.55496204
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.11791590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44559691 eV
energy without entropy = -63.45719336 energy(sigma->0) = -63.44946239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.1063811E-03 (-0.6695332E-06)
number of electron 75.9999713 magnetization
augmentation part 11.2084423 magnetization
Broyden mixing:
rms(total) = 0.28707E-03 rms(broyden)= 0.28690E-03
rms(prec ) = 0.48371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
6.0092 2.9062 2.3404 2.3404 1.5213 1.1766 1.1766 0.9394 0.9394 1.0989
1.0989 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7528.24252786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10203000
PAW double counting = 9332.22797088 -9344.45715498
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.06385120
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44570329 eV
energy without entropy = -63.45729974 energy(sigma->0) = -63.44956878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.6178495E-04 (-0.3601195E-06)
number of electron 75.9999713 magnetization
augmentation part 11.2084960 magnetization
Broyden mixing:
rms(total) = 0.10302E-03 rms(broyden)= 0.10293E-03
rms(prec ) = 0.21933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
6.8312 3.3683 2.6170 2.3231 1.9360 1.3223 1.1455 1.1455 0.9350 0.9350
1.1140 1.1140 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7528.25371713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10141148
PAW double counting = 9331.67751725 -9343.90639262
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.05241392
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44576508 eV
energy without entropy = -63.45736152 energy(sigma->0) = -63.44963056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3115003E-04 (-0.2019496E-06)
number of electron 75.9999713 magnetization
augmentation part 11.2085056 magnetization
Broyden mixing:
rms(total) = 0.11255E-03 rms(broyden)= 0.11249E-03
rms(prec ) = 0.15208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
6.9861 3.6051 2.6601 2.2910 1.8956 1.1794 1.1794 1.2949 0.9381 0.9381
0.9162 1.0102 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7528.26063147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10137577
PAW double counting = 9331.56707693 -9343.79588945
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.04555786
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44579623 eV
energy without entropy = -63.45739267 energy(sigma->0) = -63.44966171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6775079E-05 (-0.5140578E-07)
number of electron 75.9999713 magnetization
augmentation part 11.2085056 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1910.24372963
-Hartree energ DENC = -7528.26585093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10159969
PAW double counting = 9331.62614595 -9343.85503752
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.04049004
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44580300 eV
energy without entropy = -63.45739945 energy(sigma->0) = -63.44966849
--------------------------------------------------------------------------------------------------------
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 -96.0572 2 -95.7305 3 -76.7992 4 -86.0881 5 -85.9943
6 -86.1380 7 -85.7040 8 -85.5946 9 -86.2531 10 -85.6681
11 -86.4374 12 -85.7069
E-fermi : -6.2068 XC(G=0): -2.1615 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7409 2.00000
2 -30.7120 2.00000
3 -30.5903 2.00000
4 -30.0879 2.00000
5 -30.0200 2.00000
6 -29.8394 2.00000
7 -29.7406 2.00000
8 -29.6780 2.00000
9 -29.5829 2.00000
10 -19.9980 2.00000
11 -14.5839 2.00000
12 -14.0104 2.00000
13 -13.9009 2.00000
14 -13.1015 2.00000
15 -12.5082 2.00000
16 -12.3235 2.00000
17 -12.2415 2.00000
18 -12.1663 2.00000
19 -12.1355 2.00000
20 -11.7659 2.00000
21 -11.0364 2.00000
22 -10.9495 2.00000
23 -10.9266 2.00000
24 -10.7256 2.00000
25 -10.6450 2.00000
26 -10.5196 2.00000
27 -10.5150 2.00000
28 -10.4707 2.00000
29 -10.4361 2.00000
30 -10.3057 2.00000
31 -9.9212 2.00000
32 -9.8105 2.00000
33 -9.6849 2.00000
34 -9.5771 2.00000
35 -9.5062 2.00000
36 -9.4843 2.00000
37 -9.3683 2.00000
38 -6.3735 1.99643
39 -1.5541 -0.00000
40 -1.4350 -0.00000
41 -0.7469 0.00000
42 0.3080 0.00000
43 1.2198 0.00000
44 1.3416 0.00000
45 1.4641 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7418 2.00000
2 -30.7134 2.00000
3 -30.5916 2.00000
4 -30.0892 2.00000
5 -30.0214 2.00000
6 -29.8408 2.00000
7 -29.7421 2.00000
8 -29.6793 2.00000
9 -29.5842 2.00000
10 -19.9984 2.00000
11 -14.5847 2.00000
12 -14.0112 2.00000
13 -13.9017 2.00000
14 -13.1023 2.00000
15 -12.5091 2.00000
16 -12.3246 2.00000
17 -12.2425 2.00000
18 -12.1673 2.00000
19 -12.1365 2.00000
20 -11.7668 2.00000
21 -11.0374 2.00000
22 -10.9508 2.00000
23 -10.9279 2.00000
24 -10.7270 2.00000
25 -10.6460 2.00000
26 -10.5209 2.00000
27 -10.5163 2.00000
28 -10.4720 2.00000
29 -10.4377 2.00000
30 -10.3069 2.00000
31 -9.9228 2.00000
32 -9.8121 2.00000
33 -9.6866 2.00000
34 -9.5788 2.00000
35 -9.5078 2.00000
36 -9.4858 2.00000
37 -9.3699 2.00000
38 -6.3755 2.00083
39 -1.5616 -0.00000
40 -1.4441 -0.00000
41 -0.6902 0.00000
42 0.3428 0.00000
43 0.7564 0.00000
44 1.4810 0.00000
45 1.5228 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7418 2.00000
2 -30.7134 2.00000
3 -30.5914 2.00000
4 -30.0889 2.00000
5 -30.0212 2.00000
6 -29.8417 2.00000
7 -29.7420 2.00000
8 -29.6794 2.00000
9 -29.5841 2.00000
10 -19.9985 2.00000
11 -14.5843 2.00000
12 -14.0110 2.00000
13 -13.9027 2.00000
14 -13.1037 2.00000
15 -12.5176 2.00000
16 -12.3287 2.00000
17 -12.2160 2.00000
18 -12.1651 2.00000
19 -12.1368 2.00000
20 -11.7806 2.00000
21 -11.0244 2.00000
22 -10.9528 2.00000
23 -10.9279 2.00000
24 -10.7289 2.00000
25 -10.6426 2.00000
26 -10.5243 2.00000
27 -10.5231 2.00000
28 -10.5051 2.00000
29 -10.4301 2.00000
30 -10.2971 2.00000
31 -9.9241 2.00000
32 -9.8014 2.00000
33 -9.6721 2.00000
34 -9.5778 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
19.890 27.759 0.004 0.000 -0.005 0.007 0.000 -0.009
27.759 38.746 0.005 0.000 -0.007 0.010 0.000 -0.013
0.004 0.005 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
0.007 0.010 8.182 -0.001 0.004 15.278 -0.002 0.008
0.000 0.000 -0.001 8.187 0.001 -0.002 15.286 0.002
-0.009 -0.013 0.004 0.001 8.185 0.008 0.002 15.283
total augmentation occupancy for first ion, spin component: 1
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1.199 -0.831 5.190 -0.381 0.792 -1.672 0.162 -0.357
0.471 -0.311 -0.381 6.341 0.304 0.162 -2.181 -0.129
-0.873 0.612 0.792 0.304 6.032 -0.358 -0.129 -2.032
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0.350 -0.227 -0.357 -0.129 -2.032 0.151 0.051 0.720
------------------------ 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 -423.30599 3442.03299 -1108.48802 250.93581 4.01483 -177.17499
Hartree 1489.62638 5134.09048 904.54968 132.32421 -27.70477 -156.69550
E(xc) -408.89039 -408.99153 -409.00594 0.38268 0.13726 -0.03070
Local -2145.85008 -9678.13745 -883.35140 -356.37839 39.24494 331.58250
n-local -303.08269 -308.01639 -305.61625 2.77957 3.12820 -0.89150
augment 150.18653 153.07533 150.67316 -3.37536 -1.77932 0.31849
Kinetic 1611.72466 1636.24880 1621.04515 -25.65898 -16.62860 2.79890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5129434 -9.6191264 -10.1149932 1.0095410 0.4125485 -0.0928092
in kB -15.2414223 -15.4115463 -16.2060129 1.6174638 0.6609758 -0.1486968
external PRESSURE = -15.6196605 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
-----------------------------------------------------------------------------------------------
0.332E+02 -.335E+02 -.776E+01 -.322E+02 0.328E+02 0.796E+01 -.686E+00 0.696E+00 -.179E+00 0.589E-04 0.176E-05 -.159E-04
0.201E+02 0.615E+02 -.227E+02 -.199E+02 -.620E+02 0.230E+02 -.670E+00 0.259E+00 -.170E+00 0.252E-04 -.407E-05 -.387E-04
-.569E+02 0.136E+02 -.189E+03 0.545E+02 -.278E+02 0.225E+03 0.241E+01 0.143E+02 -.353E+02 0.181E-05 0.238E-03 0.263E-03
0.651E+02 -.209E+03 0.341E+03 -.663E+02 0.236E+03 -.383E+03 0.121E+01 -.276E+02 0.424E+02 0.105E-03 0.382E-04 0.121E-03
-.121E+03 -.179E+03 -.332E+03 0.143E+03 0.205E+03 0.370E+03 -.215E+02 -.260E+02 -.382E+02 -.293E-04 -.270E-03 -.221E-03
0.406E+03 -.644E+01 -.107E+03 -.453E+03 -.915E+01 0.119E+03 0.474E+02 0.155E+02 -.124E+02 0.388E-03 -.586E-05 -.433E-04
0.267E+03 -.707E+02 -.273E+03 -.291E+03 0.108E+03 0.295E+03 0.246E+02 -.371E+02 -.225E+02 0.139E-03 -.131E-05 -.265E-03
0.102E+03 0.220E+03 -.231E+03 -.111E+03 -.262E+03 0.257E+03 0.943E+01 0.414E+02 -.257E+02 0.173E-03 0.517E-04 -.154E-03
-.503E+03 -.137E+03 0.986E+02 0.543E+03 0.151E+03 -.111E+03 -.395E+02 -.147E+02 0.127E+02 0.596E-03 0.212E-03 -.215E-04
0.176E+03 0.126E+03 0.371E+03 -.193E+03 -.131E+03 -.419E+03 0.168E+02 0.452E+01 0.475E+02 0.114E-03 -.662E-04 -.134E-04
0.226E+02 0.126E+03 0.413E+03 -.324E+02 -.151E+03 -.448E+03 0.959E+01 0.249E+02 0.341E+02 -.164E-03 -.163E-03 -.177E-03
-.408E+03 0.988E+02 -.626E+02 0.460E+03 -.911E+02 0.637E+02 -.510E+02 -.761E+01 -.107E+01 -.141E-03 0.145E-04 -.173E-03
-----------------------------------------------------------------------------------------------
0.178E+01 0.113E+02 -.127E+01 -.568E-13 -.853E-13 -.171E-12 -.176E+01 -.113E+02 0.126E+01 0.127E-02 0.454E-04 -.739E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22304 7.69903 5.25432 0.299361 0.047959 0.023207
3.28786 3.04927 5.44225 -0.447442 -0.252902 0.142987
4.33017 6.25107 5.17420 0.035404 0.203238 0.046649
3.18412 8.55960 3.92691 0.017486 -0.070350 0.035987
3.88237 8.50673 6.44092 -0.113763 0.128438 0.022825
1.76918 7.22092 5.62916 -0.050876 -0.090511 -0.010049
2.51863 4.23389 6.14787 -0.120377 0.112872 0.163831
2.97873 1.72002 6.24696 -0.071940 -0.124247 -0.024551
5.54914 6.84977 4.71963 0.041797 0.025847 0.022464
2.76367 2.89890 3.96283 -0.043285 -0.107914 -0.179613
3.92221 5.46462 4.05367 -0.169758 0.082547 -0.255480
4.83492 3.27371 5.47399 0.623394 0.045022 0.011741
-----------------------------------------------------------------------------------
total drift: 0.025331 0.013760 -0.013004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4458030039 eV
energy without entropy= -63.4573994480 energy(sigma->0) = -63.44966849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.943 0.490 2.071
2 0.616 0.971 0.574 2.161
3 1.060 1.841 0.039 2.940
4 1.476 3.744 0.006 5.227
5 1.476 3.747 0.006 5.229
6 1.476 3.747 0.006 5.229
7 1.474 3.756 0.006 5.236
8 1.474 3.753 0.006 5.233
9 1.494 3.643 0.010 5.148
10 1.474 3.754 0.006 5.234
11 1.493 3.650 0.011 5.154
12 1.475 3.759 0.006 5.240
--------------------------------------------------
tot 15.63 37.31 1.17 54.10
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 175.578
User time (sec): 174.779
System time (sec): 0.800
Elapsed time (sec): 175.698
Maximum memory used (kb): 905752.
Average memory used (kb): N/A
Minor page faults: 161840
Major page faults: 0
Voluntary context switches: 2324