./iterations/neb0_image03_iter74_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.29 23:55:48
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.529 0.477 0.388- 6 1.63 8 1.65
3 0.327 0.369 0.669- 7 1.63 5 1.64
4 0.316 0.617 0.585- 18 0.97 7 1.65
5 0.330 0.237 0.571- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.590 0.333 0.434- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.530 0.642 0.388- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.328 0.118 0.659- 5 1.49
10 0.214 0.240 0.479- 5 1.49
11 0.658 0.269 0.318- 6 1.49
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.337 0.560 0.836- 7 1.49
15 0.393 0.697 0.368- 8 1.49
16 0.612 0.689 0.273- 8 1.49
17 0.594 0.693 0.513- 8 1.49
18 0.307 0.714 0.590- 4 0.97
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)
0.467960080 0.233049800 0.481535820
0.528703800 0.477216750 0.387541790
0.326826040 0.369124030 0.668752880
0.316379220 0.617393350 0.584675090
0.330305750 0.237396020 0.571118860
0.589896590 0.332985430 0.433677710
0.272186940 0.517859160 0.708959010
0.529789460 0.642228170 0.387966470
0.327979630 0.117785710 0.659327070
0.213694420 0.239724130 0.479091210
0.657576640 0.268721730 0.317793220
0.682348500 0.352952810 0.548692170
0.123769550 0.513911760 0.721296020
0.337152660 0.560032400 0.836431210
0.392761200 0.696644580 0.368240410
0.612252930 0.688674030 0.272633890
0.593638760 0.693067040 0.513181380
0.306863950 0.713751030 0.590143780
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
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 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 = 4 4 10
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 = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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)
0.46796008 0.23304980 0.48153582
0.52870380 0.47721675 0.38754179
0.32682604 0.36912403 0.66875288
0.31637922 0.61739335 0.58467509
0.33030575 0.23739602 0.57111886
0.58989659 0.33298543 0.43367771
0.27218694 0.51785916 0.70895901
0.52978946 0.64222817 0.38796647
0.32797963 0.11778571 0.65932707
0.21369442 0.23972413 0.47909121
0.65757664 0.26872173 0.31779322
0.68234850 0.35295281 0.54869217
0.12376955 0.51391176 0.72129602
0.33715266 0.56003240 0.83643121
0.39276120 0.69664458 0.36824041
0.61225293 0.68867403 0.27263389
0.59363876 0.69306704 0.51318138
0.30686395 0.71375103 0.59014378
position of ions in cartesian coordinates (Angst):
4.67960080 2.33049800 4.81535820
5.28703800 4.77216750 3.87541790
3.26826040 3.69124030 6.68752880
3.16379220 6.17393350 5.84675090
3.30305750 2.37396020 5.71118860
5.89896590 3.32985430 4.33677710
2.72186940 5.17859160 7.08959010
5.29789460 6.42228170 3.87966470
3.27979630 1.17785710 6.59327070
2.13694420 2.39724130 4.79091210
6.57576640 2.68721730 3.17793220
6.82348500 3.52952810 5.48692170
1.23769550 5.13911760 7.21296020
3.37152660 5.60032400 8.36431210
3.92761200 6.96644580 3.68240410
6.12252930 6.88674030 2.72633890
5.93638760 6.93067040 5.13181380
3.06863950 7.13751030 5.90143780
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4068 (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 : 632
total energy-change (2. order) : 0.3677312E+03 (-0.1432247E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2772.41423967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03199305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00743390
eigenvalues EBANDS = -271.66700097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.73122446 eV
energy without entropy = 367.73865837 energy(sigma->0) = 367.73370243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3647356E+03 (-0.3521270E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2772.41423967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03199305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144951
eigenvalues EBANDS = -636.41147687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.99563197 eV
energy without entropy = 2.99418246 energy(sigma->0) = 2.99514880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9858203E+02 (-0.9826350E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2772.41423967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03199305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02420656
eigenvalues EBANDS = -735.01626412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58639822 eV
energy without entropy = -95.61060478 energy(sigma->0) = -95.59446708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4541719E+01 (-0.4532222E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2772.41423967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03199305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03139118
eigenvalues EBANDS = -739.56516740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12811689 eV
energy without entropy = -100.15950807 energy(sigma->0) = -100.13858061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8838705E-01 (-0.8835076E-01)
number of electron 50.0000029 magnetization
augmentation part 2.6743712 magnetization
Broyden mixing:
rms(total) = 0.22256E+01 rms(broyden)= 0.22245E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2772.41423967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03199305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03091451
eigenvalues EBANDS = -739.65307778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21650394 eV
energy without entropy = -100.24741845 energy(sigma->0) = -100.22680878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8598796E+01 (-0.3068291E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1173236 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2875.59911966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72846764
PAW double counting = 3109.24020770 -3047.65978710
entropy T*S EENTRO = 0.02668206
eigenvalues EBANDS = -633.05239813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61770833 eV
energy without entropy = -91.64439039 energy(sigma->0) = -91.62660235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8489763E+00 (-0.1842829E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0280982 magnetization
Broyden mixing:
rms(total) = 0.48237E+00 rms(broyden)= 0.48230E+00
rms(prec ) = 0.59206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.1451 1.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2902.82378440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85188316
PAW double counting = 4744.61130174 -4683.15733539
entropy T*S EENTRO = 0.02613565
eigenvalues EBANDS = -606.97517198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76873206 eV
energy without entropy = -90.79486771 energy(sigma->0) = -90.77744394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4034705E+00 (-0.5678210E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0511566 magnetization
Broyden mixing:
rms(total) = 0.16569E+00 rms(broyden)= 0.16567E+00
rms(prec ) = 0.23146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1953 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2918.23830325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09375099
PAW double counting = 5461.59159631 -5400.14201878
entropy T*S EENTRO = 0.02566740
eigenvalues EBANDS = -592.39419338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36526156 eV
energy without entropy = -90.39092896 energy(sigma->0) = -90.37381736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9533463E-01 (-0.1396091E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0548657 magnetization
Broyden mixing:
rms(total) = 0.43936E-01 rms(broyden)= 0.43911E-01
rms(prec ) = 0.91261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
2.3383 1.1208 1.1208 1.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2934.54029583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11630267
PAW double counting = 5762.86901080 -5701.47352621
entropy T*S EENTRO = 0.02510298
eigenvalues EBANDS = -576.96476050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26992694 eV
energy without entropy = -90.29502992 energy(sigma->0) = -90.27829460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7882045E-02 (-0.4656851E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0443769 magnetization
Broyden mixing:
rms(total) = 0.33376E-01 rms(broyden)= 0.33360E-01
rms(prec ) = 0.59660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.2174 2.2174 0.9012 1.1201 1.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2943.10294094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46876307
PAW double counting = 5794.70113980 -5733.31945402
entropy T*S EENTRO = 0.02483236
eigenvalues EBANDS = -568.73262432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26204489 eV
energy without entropy = -90.28687725 energy(sigma->0) = -90.27032235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3437844E-02 (-0.6836166E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0474593 magnetization
Broyden mixing:
rms(total) = 0.11492E-01 rms(broyden)= 0.11488E-01
rms(prec ) = 0.33732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
2.6938 2.2421 1.0291 1.0291 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2944.90950131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44360259
PAW double counting = 5745.13816206 -5683.72157512
entropy T*S EENTRO = 0.02568850
eigenvalues EBANDS = -566.94009862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26548274 eV
energy without entropy = -90.29117124 energy(sigma->0) = -90.27404557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2728157E-02 (-0.4997048E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0494292 magnetization
Broyden mixing:
rms(total) = 0.12102E-01 rms(broyden)= 0.12098E-01
rms(prec ) = 0.23838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
2.7640 2.7104 0.9580 1.1871 1.1871 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2947.81185242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52437833
PAW double counting = 5742.34326828 -5680.91517725
entropy T*S EENTRO = 0.02567715
eigenvalues EBANDS = -564.13274415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26821090 eV
energy without entropy = -90.29388805 energy(sigma->0) = -90.27676995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4419634E-02 (-0.2198244E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0479602 magnetization
Broyden mixing:
rms(total) = 0.89747E-02 rms(broyden)= 0.89707E-02
rms(prec ) = 0.15433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
3.6747 2.5622 2.1000 0.9028 1.0668 1.0668 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2949.21032372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52268202
PAW double counting = 5727.01956593 -5665.58619232
entropy T*S EENTRO = 0.02508053
eigenvalues EBANDS = -562.74168213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27263053 eV
energy without entropy = -90.29771106 energy(sigma->0) = -90.28099071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2700752E-02 (-0.8989307E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0474941 magnetization
Broyden mixing:
rms(total) = 0.65843E-02 rms(broyden)= 0.65833E-02
rms(prec ) = 0.10155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
4.5140 2.5711 2.2780 1.1717 1.1717 1.0341 0.9260 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.38301329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55426592
PAW double counting = 5736.78992134 -5675.35558795
entropy T*S EENTRO = 0.02513817
eigenvalues EBANDS = -561.60429462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27533128 eV
energy without entropy = -90.30046945 energy(sigma->0) = -90.28371067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2507008E-02 (-0.7812011E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0475029 magnetization
Broyden mixing:
rms(total) = 0.28190E-02 rms(broyden)= 0.28144E-02
rms(prec ) = 0.51405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8057
5.3132 2.6160 2.2780 1.5342 1.1726 1.1726 0.9432 1.0085 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.77844411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55856227
PAW double counting = 5735.62783995 -5674.19510744
entropy T*S EENTRO = 0.02536017
eigenvalues EBANDS = -561.21428829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27783829 eV
energy without entropy = -90.30319846 energy(sigma->0) = -90.28629168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1752179E-02 (-0.2665814E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0483761 magnetization
Broyden mixing:
rms(total) = 0.23424E-02 rms(broyden)= 0.23413E-02
rms(prec ) = 0.35247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
5.9737 3.1341 2.6138 1.7950 1.1733 1.1733 1.2064 0.9199 0.9996 1.0010
1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.72176467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54617983
PAW double counting = 5735.17336053 -5673.73856522
entropy T*S EENTRO = 0.02540912
eigenvalues EBANDS = -561.26244921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27959047 eV
energy without entropy = -90.30499959 energy(sigma->0) = -90.28806017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.7940494E-03 (-0.7535890E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0482845 magnetization
Broyden mixing:
rms(total) = 0.17452E-02 rms(broyden)= 0.17452E-02
rms(prec ) = 0.23213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
6.6041 3.2113 2.4215 2.2820 1.5101 1.0161 1.0161 1.1763 1.1763 1.0671
0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.83660225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54840161
PAW double counting = 5737.36703659 -5675.93358801
entropy T*S EENTRO = 0.02541476
eigenvalues EBANDS = -561.14928637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28038452 eV
energy without entropy = -90.30579928 energy(sigma->0) = -90.28885611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3340680E-03 (-0.8036890E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0478578 magnetization
Broyden mixing:
rms(total) = 0.77911E-03 rms(broyden)= 0.77780E-03
rms(prec ) = 0.10865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
6.9880 3.6926 2.4230 2.4230 1.0176 1.0176 1.2950 1.2950 1.1401 1.1401
0.9456 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.80618570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54642581
PAW double counting = 5737.53978622 -5676.10680569
entropy T*S EENTRO = 0.02535624
eigenvalues EBANDS = -561.17753462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28071859 eV
energy without entropy = -90.30607482 energy(sigma->0) = -90.28917067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8900529E-04 (-0.1107598E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0479770 magnetization
Broyden mixing:
rms(total) = 0.51106E-03 rms(broyden)= 0.51085E-03
rms(prec ) = 0.69818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.3428 3.8680 2.5103 2.3195 1.4763 1.4763 1.0179 1.0179 1.3376 1.1423
1.1423 0.9273 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.76000560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54390904
PAW double counting = 5736.96764490 -5675.53414132
entropy T*S EENTRO = 0.02536075
eigenvalues EBANDS = -561.22181452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28080759 eV
energy without entropy = -90.30616834 energy(sigma->0) = -90.28926118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.6442891E-04 (-0.9179625E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0480944 magnetization
Broyden mixing:
rms(total) = 0.33131E-03 rms(broyden)= 0.33113E-03
rms(prec ) = 0.44816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9992
7.6650 4.3663 2.6188 2.6188 1.8991 1.4553 1.1802 1.1802 0.9366 0.9486
0.9486 1.0118 1.0118 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.75930371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54422389
PAW double counting = 5736.87191802 -5675.43823798
entropy T*S EENTRO = 0.02537251
eigenvalues EBANDS = -561.22308390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28087202 eV
energy without entropy = -90.30624453 energy(sigma->0) = -90.28932952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3460783E-04 (-0.4472329E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0480649 magnetization
Broyden mixing:
rms(total) = 0.15208E-03 rms(broyden)= 0.15197E-03
rms(prec ) = 0.21298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.7830 4.6043 2.8068 2.4953 1.9669 1.5853 1.3235 1.3235 1.0107 1.0107
1.1484 1.1484 0.9676 0.9676 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.76561265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54471913
PAW double counting = 5736.85265150 -5675.41917960
entropy T*S EENTRO = 0.02537697
eigenvalues EBANDS = -561.21710113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28090663 eV
energy without entropy = -90.30628360 energy(sigma->0) = -90.28936562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9073790E-05 (-0.1922021E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0480649 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.06308796
-Hartree energ DENC = -2950.77301555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54513652
PAW double counting = 5736.98457860 -5675.55123105
entropy T*S EENTRO = 0.02537194
eigenvalues EBANDS = -561.20999532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28091570 eV
energy without entropy = -90.30628764 energy(sigma->0) = -90.28937301
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6454 2 -79.5391 3 -79.7085 4 -79.7188 5 -93.1355
6 -93.0423 7 -93.0205 8 -92.5356 9 -39.7156 10 -39.6901
11 -39.6294 12 -39.5972 13 -39.5020 14 -39.5505 15 -39.4888
16 -39.3073 17 -39.5308 18 -44.1153
E-fermi : -5.6953 XC(G=0): -2.6345 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3043 2.00000
2 -23.9893 2.00000
3 -23.6269 2.00000
4 -23.2994 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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--------------------------------------------------------------------------------------------------------
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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-16.751 20.553 0.061 0.026 -0.011 -0.077 -0.033 0.013
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-0.020 0.026 0.015 -10.247 0.062 -0.019 12.657 -0.083
0.008 -0.011 -0.039 0.062 -10.328 0.052 -0.083 12.766
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0.025 -0.033 -0.019 12.657 -0.083 0.026 -15.553 0.112
-0.010 0.013 0.052 -0.083 12.766 -0.069 0.112 -15.700
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.169 0.070 -0.029 0.068 0.028 -0.012
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-0.012 -0.005 0.053 -0.086 0.399 0.015 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -82.08296 1175.28895 -114.14502 -62.57640 -70.08924 -657.20947
Hartree 708.97011 1537.62179 704.17396 -44.34774 -46.95414 -470.94237
E(xc) -204.55838 -203.34669 -204.54281 -0.03165 -0.04849 -0.42533
Local -1221.72064 -3247.08110 -1186.63581 103.45699 116.50376 1114.66364
n-local 16.54346 16.06515 16.15064 -0.38207 -0.18282 0.32459
augment 8.17823 5.52211 8.19942 0.22207 0.02256 0.51893
Kinetic 764.41395 705.58373 766.94453 3.87968 0.39888 12.42207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7231729 -2.8130004 -2.3220243 0.2208916 -0.3494836 -0.6479375
in kB -4.3630059 -4.5069255 -3.7202947 0.3539075 -0.5599347 -1.0381108
external PRESSURE = -4.1967420 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
-----------------------------------------------------------------------------------------------
-.438E+02 0.195E+03 0.617E+02 0.472E+02 -.215E+03 -.700E+02 -.338E+01 0.197E+02 0.831E+01 0.526E-03 -.676E-03 -.327E-03
-.438E+02 -.403E+02 0.136E+03 0.314E+02 0.369E+02 -.145E+03 0.124E+02 0.345E+01 0.937E+01 0.402E-03 -.511E-04 0.216E-03
0.378E+02 0.650E+02 -.156E+03 -.275E+02 -.691E+02 0.167E+03 -.102E+02 0.398E+01 -.114E+02 0.244E-03 -.169E-03 0.123E-04
0.563E+02 -.133E+03 0.291E+02 -.443E+02 0.112E+03 -.557E+02 -.120E+02 0.208E+02 0.267E+02 0.409E-03 -.495E-04 -.293E-03
0.112E+03 0.141E+03 -.951E+01 -.115E+03 -.143E+03 0.924E+01 0.274E+01 0.222E+01 0.319E+00 0.497E-03 0.175E-03 0.517E-04
-.169E+03 0.628E+02 0.362E+02 0.173E+03 -.629E+02 -.359E+02 -.358E+01 0.204E+00 -.273E+00 -.381E-04 -.815E-03 0.186E-03
0.981E+02 -.563E+02 -.151E+03 -.100E+03 0.581E+02 0.154E+03 0.195E+01 -.170E+01 -.233E+01 0.258E-03 -.433E-03 -.183E-03
-.441E+02 -.145E+03 0.538E+02 0.450E+02 0.150E+03 -.548E+02 -.786E+00 -.416E+01 0.819E+00 0.870E-04 0.503E-03 -.645E-05
0.984E+01 0.424E+02 -.279E+02 -.986E+01 -.450E+02 0.298E+02 0.476E-01 0.254E+01 -.191E+01 0.226E-04 -.607E-04 -.197E-04
0.453E+02 0.156E+02 0.271E+02 -.479E+02 -.156E+02 -.291E+02 0.249E+01 -.544E-01 0.198E+01 -.214E-04 -.331E-04 -.844E-05
-.327E+02 0.237E+02 0.372E+02 0.341E+02 -.251E+02 -.396E+02 -.144E+01 0.137E+01 0.249E+01 0.269E-04 -.118E-03 0.160E-04
-.451E+02 0.250E+01 -.292E+02 0.471E+02 -.207E+01 0.317E+02 -.194E+01 -.421E+00 -.244E+01 0.228E-04 -.709E-04 -.889E-05
0.497E+02 -.497E+01 -.173E+02 -.529E+02 0.489E+01 0.176E+02 0.314E+01 0.873E-01 -.246E+00 -.556E-04 -.396E-04 0.151E-04
-.879E+01 -.171E+02 -.476E+02 0.101E+02 0.179E+02 0.502E+02 -.138E+01 -.884E+00 -.269E+01 0.336E-04 0.996E-05 0.302E-04
0.259E+02 -.303E+02 0.259E+02 -.287E+02 0.314E+02 -.264E+02 0.291E+01 -.110E+01 0.407E+00 0.725E-04 0.795E-04 0.272E-04
-.248E+02 -.234E+02 0.336E+02 0.266E+02 0.243E+02 -.361E+02 -.168E+01 -.971E+00 0.238E+01 0.273E-04 0.105E-03 -.589E-05
-.299E+02 -.289E+02 -.234E+02 0.311E+02 0.300E+02 0.260E+02 -.133E+01 -.103E+01 -.257E+01 -.319E-04 0.643E-04 -.379E-04
0.180E+02 -.104E+03 -.707E+01 -.188E+02 0.113E+03 0.738E+01 0.718E+00 -.828E+01 -.223E+00 0.635E-04 0.308E-05 -.964E-05
-----------------------------------------------------------------------------------------------
0.114E+02 -.358E+02 -.287E+02 0.888E-13 -.142E-13 0.320E-13 -.114E+02 0.358E+02 0.286E+02 0.255E-02 -.158E-02 -.345E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67960 2.33050 4.81536 -0.006537 0.002177 0.021912
5.28704 4.77217 3.87542 -0.029926 0.048450 -0.070205
3.26826 3.69124 6.68753 0.073093 -0.046696 0.024730
3.16379 6.17393 5.84675 -0.009480 0.031171 0.035128
3.30306 2.37396 5.71119 0.015568 0.035166 0.054064
5.89897 3.32985 4.33678 -0.066529 0.031339 0.014674
2.72187 5.17859 7.08959 -0.096223 0.038616 0.129793
5.29789 6.42228 3.87966 0.102298 0.053930 -0.160279
3.27980 1.17786 6.59327 0.027142 -0.060591 -0.032457
2.13694 2.39724 4.79091 -0.063489 -0.008813 -0.045206
6.57577 2.68722 3.17793 -0.027983 -0.011927 0.038381
6.82349 3.52953 5.48692 0.068516 0.003984 0.011035
1.23770 5.13912 7.21296 -0.015890 0.001713 0.048532
3.37153 5.60032 8.36431 -0.034937 -0.056409 -0.024469
3.92761 6.96645 3.68240 0.096069 0.009807 -0.087603
6.12253 6.88674 2.72634 0.102326 -0.025990 -0.046567
5.93639 6.93067 5.13181 -0.078089 0.026639 -0.001166
3.06864 7.13751 5.90144 -0.055930 -0.072567 0.089703
-----------------------------------------------------------------------------------
total drift: 0.028910 -0.005779 -0.003334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2809157019 eV
energy without entropy= -90.3062876403 energy(sigma->0) = -90.28937301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.969 0.005 4.212
2 1.232 2.979 0.005 4.216
3 1.233 2.984 0.004 4.221
4 1.244 2.956 0.010 4.210
5 0.671 0.958 0.308 1.938
6 0.671 0.958 0.309 1.938
7 0.673 0.963 0.304 1.940
8 0.686 0.972 0.204 1.863
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.445
User time (sec): 157.609
System time (sec): 0.836
Elapsed time (sec): 158.750
Maximum memory used (kb): 890732.
Average memory used (kb): N/A
Minor page faults: 152973
Major page faults: 0
Voluntary context switches: 2838