./iterations/neb0_image05_iter2_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 2024.09.19 22:56:48
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 0.312 0.768 0.537- 6 1.56 5 1.57 4 1.58 3 1.74
2 0.302 0.360 0.545- 8 1.44 7 1.47 10 1.54
3 0.392 0.614 0.521- 9 1.40 1 1.74
4 0.317 0.850 0.402- 1 1.58
5 0.384 0.849 0.650- 1 1.57
6 0.165 0.737 0.577- 1 1.56
7 0.192 0.429 0.614- 2 1.47
8 0.327 0.245 0.628- 2 1.44
9 0.520 0.641 0.471- 3 1.40
10 0.273 0.320 0.400- 2 1.54
11 0.467 0.438 0.393-
12 0.573 0.324 0.509-
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)
0.312008600 0.767686490 0.536526730
0.302082040 0.359704870 0.545190780
0.392103070 0.613877970 0.520901130
0.316660890 0.849606580 0.401700010
0.384321100 0.848635930 0.650344540
0.164853260 0.736505050 0.576955120
0.192198390 0.428646680 0.614240370
0.326993860 0.245165480 0.628257530
0.519881350 0.641418510 0.471357500
0.273463830 0.319652900 0.399785150
0.467198790 0.438143220 0.392518420
0.572638540 0.323708120 0.509493450
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)
0.31200860 0.76768649 0.53652673
0.30208204 0.35970487 0.54519078
0.39210307 0.61387797 0.52090113
0.31666089 0.84960658 0.40170001
0.38432110 0.84863593 0.65034454
0.16485326 0.73650505 0.57695512
0.19219839 0.42864668 0.61424037
0.32699386 0.24516548 0.62825753
0.51988135 0.64141851 0.47135750
0.27346383 0.31965290 0.39978515
0.46719879 0.43814322 0.39251842
0.57263854 0.32370812 0.50949345
position of ions in cartesian coordinates (Angst):
3.12008600 7.67686490 5.36526730
3.02082040 3.59704870 5.45190780
3.92103070 6.13877970 5.20901130
3.16660890 8.49606580 4.01700010
3.84321100 8.48635930 6.50344540
1.64853260 7.36505050 5.76955120
1.92198390 4.28646680 6.14240370
3.26993860 2.45165480 6.28257530
5.19881350 6.41418510 4.71357500
2.73463830 3.19652900 3.99785150
4.67198790 4.38143220 3.92518420
5.72638540 3.23708120 5.09493450
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7925797E+03 (-0.2599039E+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 = 1667.44179656
-Hartree energ DENC = -7159.97923040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78508768
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01121872
eigenvalues EBANDS = -462.47061372
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.57969005 eV
energy without entropy = 792.59090877 energy(sigma->0) = 792.58342962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6841897E+03 (-0.6677203E+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 = 1667.44179656
-Hartree energ DENC = -7159.97923040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78508768
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00827912
eigenvalues EBANDS = -1146.66324540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.38999796 eV
energy without entropy = 108.39827709 energy(sigma->0) = 108.39275767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.1649740E+03 (-0.1638549E+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 = 1667.44179656
-Hartree energ DENC = -7159.97923040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78508768
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01360364
eigenvalues EBANDS = -1311.65910028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.58397414 eV
energy without entropy = -56.59757779 energy(sigma->0) = -56.58850869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5424130E+01 (-0.5402452E+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 = 1667.44179656
-Hartree energ DENC = -7159.97923040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78508768
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01939594
eigenvalues EBANDS = -1317.08902249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.00810406 eV
energy without entropy = -62.02750000 energy(sigma->0) = -62.01456937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9493049E-01 (-0.9467417E-01)
number of electron 76.0000086 magnetization
augmentation part 12.1839838 magnetization
Broyden mixing:
rms(total) = 0.23242E+01 rms(broyden)= 0.23203E+01
rms(prec ) = 0.28503E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7159.97923040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78508768
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01971187
eigenvalues EBANDS = -1317.18426890
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10303454 eV
energy without entropy = -62.12274641 energy(sigma->0) = -62.10960517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2879653E+00 (-0.1423693E+02)
number of electron 76.0000105 magnetization
augmentation part 10.9156013 magnetization
Broyden mixing:
rms(total) = 0.20753E+01 rms(broyden)= 0.20694E+01
rms(prec ) = 0.25927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7274.99762234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20879992
PAW double counting = 6756.87897302 -6772.24804435
entropy T*S EENTRO = 0.02023657
eigenvalues EBANDS = -1206.42764300
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.39099984 eV
energy without entropy = -62.41123641 energy(sigma->0) = -62.39774536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6495285E+01 (-0.1136016E+01)
number of electron 76.0000103 magnetization
augmentation part 11.1148879 magnetization
Broyden mixing:
rms(total) = 0.11433E+01 rms(broyden)= 0.11421E+01
rms(prec ) = 0.13791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
0.9063 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7266.91273998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70364018
PAW double counting = 7436.86668732 -7450.94586875
entropy T*S EENTRO = 0.01664546
eigenvalues EBANDS = -1208.79837976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.89571519 eV
energy without entropy = -55.91236065 energy(sigma->0) = -55.90126368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.2841397E+01 (-0.5395486E+01)
number of electron 76.0000088 magnetization
augmentation part 11.4290840 magnetization
Broyden mixing:
rms(total) = 0.13773E+01 rms(broyden)= 0.13697E+01
rms(prec ) = 0.19653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
1.6638 0.5192 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7273.45462198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12724441
PAW double counting = 8403.11571180 -8416.51952579
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -1206.19181868
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.73711184 eV
energy without entropy = -58.74870990 energy(sigma->0) = -58.74097786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) : 0.3162281E+01 (-0.3203546E+00)
number of electron 76.0000090 magnetization
augmentation part 11.2642555 magnetization
Broyden mixing:
rms(total) = 0.64662E+00 rms(broyden)= 0.64624E+00
rms(prec ) = 0.92427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.9559 0.9521 0.5813 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7282.34744392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68928627
PAW double counting = 9226.90933787 -9240.06218982
entropy T*S EENTRO = 0.00444475
eigenvalues EBANDS = -1194.94256644
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.57483095 eV
energy without entropy = -55.57927570 energy(sigma->0) = -55.57631253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5599458E+00 (-0.1339267E+01)
number of electron 76.0000106 magnetization
augmentation part 11.0254113 magnetization
Broyden mixing:
rms(total) = 0.88083E+00 rms(broyden)= 0.87271E+00
rms(prec ) = 0.12370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
2.1050 1.0754 0.5290 0.5290 0.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7286.11570111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89032855
PAW double counting = 9793.22286130 -9805.89769890
entropy T*S EENTRO = 0.02435250
eigenvalues EBANDS = -1192.43321941
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.13477674 eV
energy without entropy = -56.15912924 energy(sigma->0) = -56.14289424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) : 0.6671301E+00 (-0.3855360E+00)
number of electron 76.0000094 magnetization
augmentation part 11.2221670 magnetization
Broyden mixing:
rms(total) = 0.33033E+00 rms(broyden)= 0.32197E+00
rms(prec ) = 0.47111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
2.1914 1.0265 0.8364 0.5347 0.5347 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7286.30735112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88970863
PAW double counting = 9888.51536325 -9901.08471238
entropy T*S EENTRO = 0.00751336
eigenvalues EBANDS = -1191.66246876
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.46764667 eV
energy without entropy = -55.47516003 energy(sigma->0) = -55.47015112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7296979E-01 (-0.1242703E+00)
number of electron 76.0000100 magnetization
augmentation part 11.0971412 magnetization
Broyden mixing:
rms(total) = 0.43111E+00 rms(broyden)= 0.42783E+00
rms(prec ) = 0.61211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8642
2.2268 1.1018 0.9966 0.5444 0.5444 0.4501 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7287.34638433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91278363
PAW double counting = 9935.85808254 -9948.38562873
entropy T*S EENTRO = 0.02290232
eigenvalues EBANDS = -1190.77667223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.54061646 eV
energy without entropy = -55.56351878 energy(sigma->0) = -55.54825057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.4415229E-01 (-0.1025894E+00)
number of electron 76.0000093 magnetization
augmentation part 11.2154678 magnetization
Broyden mixing:
rms(total) = 0.30657E+00 rms(broyden)= 0.30171E+00
rms(prec ) = 0.44039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
2.1943 2.0101 1.0152 0.5339 0.5339 0.7719 0.5093 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7287.64639390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92504524
PAW double counting = 9931.72877201 -9944.23765971
entropy T*S EENTRO = -0.00220160
eigenvalues EBANDS = -1190.43832657
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.49646418 eV
energy without entropy = -55.49426258 energy(sigma->0) = -55.49573031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5037147E-02 (-0.3378923E-01)
number of electron 76.0000097 magnetization
augmentation part 11.1483587 magnetization
Broyden mixing:
rms(total) = 0.10748E+00 rms(broyden)= 0.10428E+00
rms(prec ) = 0.14879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.4942 2.0253 0.5329 0.5329 0.9361 0.8400 0.8400 0.4670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7288.41804602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93072903
PAW double counting = 9922.20542060 -9934.65843327
entropy T*S EENTRO = -0.00040071
eigenvalues EBANDS = -1189.73507131
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.50150133 eV
energy without entropy = -55.50110062 energy(sigma->0) = -55.50136776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1233017E-01 (-0.3833413E-03)
number of electron 76.0000098 magnetization
augmentation part 11.1450263 magnetization
Broyden mixing:
rms(total) = 0.12012E+00 rms(broyden)= 0.11992E+00
rms(prec ) = 0.17321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.5942 2.0540 1.2071 1.1288 0.5320 0.5320 0.9000 0.7103 0.4841 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7288.76697406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93254056
PAW double counting = 9920.53311326 -9932.97144605
entropy T*S EENTRO = -0.00243264
eigenvalues EBANDS = -1189.41293289
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.51383150 eV
energy without entropy = -55.51139885 energy(sigma->0) = -55.51302061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) : 0.3226140E-03 (-0.1039392E-01)
number of electron 76.0000095 magnetization
augmentation part 11.1824271 magnetization
Broyden mixing:
rms(total) = 0.11284E+00 rms(broyden)= 0.11114E+00
rms(prec ) = 0.16133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.8565 2.2858 1.6810 0.5317 0.5317 0.9147 0.9147 0.7220 0.7220 0.4839
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7288.94392781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93197907
PAW double counting = 9911.21750831 -9923.65660692
entropy T*S EENTRO = -0.00850505
eigenvalues EBANDS = -1189.22825683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.51350888 eV
energy without entropy = -55.50500383 energy(sigma->0) = -55.51067386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.3135828E-02 (-0.3619873E-03)
number of electron 76.0000096 magnetization
augmentation part 11.1770721 magnetization
Broyden mixing:
rms(total) = 0.77599E-01 rms(broyden)= 0.77594E-01
rms(prec ) = 0.11266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.3528 2.3880 1.8223 0.5317 0.5317 1.0402 1.0402 0.8150 0.8150 0.8429
0.4831 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.03167057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92623943
PAW double counting = 9902.58883122 -9915.02660681
entropy T*S EENTRO = -0.00791193
eigenvalues EBANDS = -1189.13982639
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.51664471 eV
energy without entropy = -55.50873278 energy(sigma->0) = -55.51400740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5299791E-03 (-0.1608387E-02)
number of electron 76.0000097 magnetization
augmentation part 11.1620280 magnetization
Broyden mixing:
rms(total) = 0.14899E-01 rms(broyden)= 0.12655E-01
rms(prec ) = 0.18068E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
4.1060 2.5048 2.1640 1.3885 0.5317 0.5317 0.9576 0.9576 0.8360 0.8360
0.7319 0.4833 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.10940903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92439664
PAW double counting = 9902.83642596 -9915.27673286
entropy T*S EENTRO = -0.00624615
eigenvalues EBANDS = -1189.05990959
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.51717469 eV
energy without entropy = -55.51092854 energy(sigma->0) = -55.51509264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.4275202E-02 (-0.4128034E-03)
number of electron 76.0000096 magnetization
augmentation part 11.1695998 magnetization
Broyden mixing:
rms(total) = 0.32968E-01 rms(broyden)= 0.32879E-01
rms(prec ) = 0.47650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
4.2306 2.7052 2.2100 1.6869 0.5317 0.5317 0.8579 0.8579 1.0643 0.9980
0.8772 0.7425 0.4833 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.04740160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91782019
PAW double counting = 9906.49998693 -9918.94205343
entropy T*S EENTRO = -0.00760559
eigenvalues EBANDS = -1189.11649674
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.52144989 eV
energy without entropy = -55.51384430 energy(sigma->0) = -55.51891469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1644281E-03 (-0.4791205E-03)
number of electron 76.0000097 magnetization
augmentation part 11.1614552 magnetization
Broyden mixing:
rms(total) = 0.16652E-01 rms(broyden)= 0.16171E-01
rms(prec ) = 0.23299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
5.4167 2.7310 2.2130 1.4680 1.4680 0.5317 0.5317 1.0140 1.0140 0.8318
0.8318 0.4832 0.8452 0.7129 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.04655170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91745714
PAW double counting = 9908.11443735 -9920.55681699
entropy T*S EENTRO = -0.00634613
eigenvalues EBANDS = -1189.11776546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.52128546 eV
energy without entropy = -55.51493933 energy(sigma->0) = -55.51917008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 707
total energy-change (2. order) :-0.6418445E-03 (-0.5445325E-04)
number of electron 76.0000096 magnetization
augmentation part 11.1641180 magnetization
Broyden mixing:
rms(total) = 0.90366E-03 rms(broyden)= 0.60822E-03
rms(prec ) = 0.11777E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
6.0957 3.0315 2.3847 1.9544 1.4050 0.5317 0.5317 1.0632 1.0632 0.8224
0.8224 0.9866 0.4832 0.7553 0.7553 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.03699240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91691324
PAW double counting = 9908.29624189 -9920.73900190
entropy T*S EENTRO = -0.00674916
eigenvalues EBANDS = -1189.12663932
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.52192731 eV
energy without entropy = -55.51517814 energy(sigma->0) = -55.51967759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.2584498E-03 (-0.1654241E-04)
number of electron 76.0000096 magnetization
augmentation part 11.1626319 magnetization
Broyden mixing:
rms(total) = 0.86836E-02 rms(broyden)= 0.86585E-02
rms(prec ) = 0.12538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
6.7483 3.0226 2.6456 2.0161 1.4649 0.5317 0.5317 0.1657 1.1137 1.1137
0.8343 0.8343 0.9243 0.9243 0.4832 0.7520 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.02597889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91702039
PAW double counting = 9908.93451933 -9921.37722417
entropy T*S EENTRO = -0.00654506
eigenvalues EBANDS = -1189.13827770
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.52218576 eV
energy without entropy = -55.51564070 energy(sigma->0) = -55.52000407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.8393375E-05 (-0.4878621E-05)
number of electron 76.0000096 magnetization
augmentation part 11.1626319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1667.44179656
-Hartree energ DENC = -7289.01886685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91689908
PAW double counting = 9908.85421204 -9921.29682953
entropy T*S EENTRO = -0.00671342
eigenvalues EBANDS = -1189.14519581
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.52219415 eV
energy without entropy = -55.51548073 energy(sigma->0) = -55.51995634
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.8141 2 -96.9693 3 -75.7951 4 -85.9534 5 -86.0462
6 -86.2590 7 -87.2910 8 -87.2912 9 -86.8169 10 -86.1918
11 -84.1406 12 -83.5417
E-fermi : -6.3018 XC(G=0): -2.1965 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.4738 2.00000
2 -31.5195 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 134.31385 2726.72069 -1193.59752 -154.74949 -59.47381 -484.09353
Hartree 2004.93778 4498.31097 785.73967 -104.44236 -14.13384 -356.09926
E(xc) -407.65044 -408.20446 -408.51985 0.35615 0.01633 -0.43944
Local -3208.85760 -8335.15355 -677.77018 254.76845 59.99989 833.28668
n-local -302.77726 -304.07846 -298.16835 -7.33946 -3.28758 0.19454
augment 148.44843 153.70729 149.54474 1.46901 2.68372 0.08048
Kinetic 1604.93103 1648.13922 1617.27709 4.63731 13.83795 9.03680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5755710 -0.4796740 -5.4157658 -5.3004008 -0.3573325 1.9662734
in kB -10.5352307 -0.7685228 -8.6770173 -8.4921820 -0.5725100 3.1503186
external PRESSURE = -6.6602569 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
-----------------------------------------------------------------------------------------------
0.226E+02 -.329E+02 -.658E+01 -.214E+02 0.306E+02 0.624E+01 -.709E+00 0.286E+01 -.209E+00 -.181E-01 0.318E-01 0.190E-02
-.302E+02 -.289E+02 -.180E+02 0.183E+02 0.183E+02 0.195E+02 0.162E+02 0.146E+02 -.842E+01 0.189E-01 -.187E-01 -.948E-02
0.790E+02 0.303E+02 -.886E+02 -.945E+02 -.520E+02 0.990E+02 0.160E+02 0.202E+02 -.106E+02 0.976E-02 -.395E-01 -.505E-02
0.420E+02 -.206E+03 0.333E+03 -.402E+02 0.232E+03 -.376E+03 -.187E+01 -.258E+02 0.432E+02 -.906E-02 0.380E-01 -.194E-01
-.141E+03 -.194E+03 -.312E+03 0.165E+03 0.220E+03 0.349E+03 -.237E+02 -.257E+02 -.365E+02 -.501E-03 0.458E-01 0.201E-01
0.387E+03 -.425E+02 -.109E+03 -.436E+03 0.323E+02 0.122E+03 0.489E+02 0.998E+01 -.134E+02 -.374E-01 0.157E-01 0.967E-02
0.343E+03 -.572E+02 -.228E+03 -.391E+03 0.857E+02 0.258E+03 0.438E+02 -.251E+02 -.277E+02 -.673E-02 -.277E-01 0.122E-02
-.195E+02 0.283E+03 -.290E+03 0.313E+02 -.337E+03 0.329E+03 -.967E+01 0.486E+02 -.342E+02 0.277E-01 0.307E-02 -.164E-01
-.438E+03 -.158E+03 0.104E+03 0.483E+03 0.162E+03 -.122E+03 -.446E+02 -.281E+01 0.188E+02 0.945E-01 -.321E-01 -.470E-01
0.217E+03 0.173E+03 0.357E+03 -.224E+03 -.186E+03 -.411E+03 0.574E+01 0.131E+02 0.524E+02 0.369E-01 -.504E-02 -.387E-02
-.153E+03 0.220E+02 0.347E+03 0.157E+03 -.185E+02 -.354E+03 -.445E+01 -.439E+01 0.791E+01 0.612E-01 -.104E+00 0.149E-01
-.346E+03 0.183E+03 -.800E+02 0.354E+03 -.186E+03 0.806E+02 -.796E+01 0.291E+01 -.647E+00 -.142E-01 0.822E-02 -.318E-01
-----------------------------------------------------------------------------------------------
-.379E+02 -.283E+02 0.947E+01 -.114E-12 0.171E-12 0.000E+00 0.377E+02 0.284E+02 -.940E+01 0.163E+00 -.842E-01 -.853E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.12009 7.67686 5.36527 0.503854 0.555854 -0.541288
3.02082 3.59705 5.45191 4.287985 4.044463 -6.922913
3.92103 6.13878 5.20901 0.578242 -1.502330 -0.177682
3.16661 8.49607 4.01700 -0.042796 0.193608 -0.156533
3.84321 8.48636 6.50345 0.139887 0.361405 0.361024
1.64853 7.36505 5.76955 -0.936782 -0.208725 0.272819
1.92198 4.28647 6.14240 -3.925611 3.392872 2.229312
3.26994 2.45165 6.28258 2.244734 -5.950786 4.392895
5.19881 6.41419 4.71358 -0.347571 0.687329 0.955052
2.73464 3.19653 3.99785 -1.503900 -0.751249 -1.264780
4.67199 4.38143 3.92518 -0.338263 -1.059140 0.950686
5.72639 3.23708 5.09493 -0.659779 0.236698 -0.098591
-----------------------------------------------------------------------------------
total drift: 0.002353 0.006204 -0.016150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -55.5221941495 eV
energy without entropy= -55.5154807317 energy(sigma->0) = -55.51995634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.642 0.986 0.531 2.159
2 0.646 1.020 0.634 2.299
3 1.044 1.885 0.024 2.954
4 1.476 3.749 0.006 5.231
5 1.476 3.751 0.006 5.233
6 1.475 3.759 0.007 5.240
7 1.478 3.794 0.009 5.281
8 1.479 3.811 0.010 5.299
9 1.497 3.627 0.013 5.136
10 1.479 3.761 0.008 5.248
11 1.502 3.571 0.002 5.075
12 1.497 3.559 0.001 5.057
--------------------------------------------------
tot 15.69 37.27 1.25 54.21
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 193.804
User time (sec): 192.820
System time (sec): 0.984
Elapsed time (sec): 193.958
Maximum memory used (kb): 913632.
Average memory used (kb): N/A
Minor page faults: 183827
Major page faults: 0
Voluntary context switches: 4589