./iterations/neb0_image09_iter101_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 2024.09.30 01:11:22
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 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.64 5 1.65
4 0.369 0.584 0.540- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.300 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.102 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.881 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.75
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)
0.471961590 0.213909050 0.494685260
0.561306890 0.452163390 0.401017300
0.327792130 0.353886590 0.676165020
0.368927330 0.583592760 0.539575630
0.335508820 0.216084170 0.585900120
0.603185060 0.299500390 0.444845200
0.296841430 0.515291380 0.669921890
0.507254060 0.599112630 0.450797260
0.339382380 0.101581170 0.680169110
0.218202280 0.210003340 0.494425640
0.659059340 0.232297530 0.325017630
0.701988440 0.306262880 0.556338120
0.150302390 0.538165780 0.656599720
0.351445130 0.575390910 0.794725400
0.323151860 0.880666840 0.414380790
0.476461520 0.678723040 0.329768540
0.611725700 0.663715750 0.534935640
0.305589820 0.852170360 0.481789710
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)
0.47196159 0.21390905 0.49468526
0.56130689 0.45216339 0.40101730
0.32779213 0.35388659 0.67616502
0.36892733 0.58359276 0.53957563
0.33550882 0.21608417 0.58590012
0.60318506 0.29950039 0.44484520
0.29684143 0.51529138 0.66992189
0.50725406 0.59911263 0.45079726
0.33938238 0.10158117 0.68016911
0.21820228 0.21000334 0.49442564
0.65905934 0.23229753 0.32501763
0.70198844 0.30626288 0.55633812
0.15030239 0.53816578 0.65659972
0.35144513 0.57539091 0.79472540
0.32315186 0.88066684 0.41438079
0.47646152 0.67872304 0.32976854
0.61172570 0.66371575 0.53493564
0.30558982 0.85217036 0.48178971
position of ions in cartesian coordinates (Angst):
4.71961590 2.13909050 4.94685260
5.61306890 4.52163390 4.01017300
3.27792130 3.53886590 6.76165020
3.68927330 5.83592760 5.39575630
3.35508820 2.16084170 5.85900120
6.03185060 2.99500390 4.44845200
2.96841430 5.15291380 6.69921890
5.07254060 5.99112630 4.50797260
3.39382380 1.01581170 6.80169110
2.18202280 2.10003340 4.94425640
6.59059340 2.32297530 3.25017630
7.01988440 3.06262880 5.56338120
1.50302390 5.38165780 6.56599720
3.51445130 5.75390910 7.94725400
3.23151860 8.80666840 4.14380790
4.76461520 6.78723040 3.29768540
6.11725700 6.63715750 5.34935640
3.05589820 8.52170360 4.81789710
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
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 : 624
total energy-change (2. order) : 0.3745920E+03 (-0.1428091E+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 = 1076.61335758
-Hartree energ DENC = -2868.04621540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08252686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830590
eigenvalues EBANDS = -266.80078011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.59201282 eV
energy without entropy = 374.57370692 energy(sigma->0) = 374.58591085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721010E+03 (-0.3597633E+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 = 1076.61335758
-Hartree energ DENC = -2868.04621540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08252686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00435312
eigenvalues EBANDS = -638.88778864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49105150 eV
energy without entropy = 2.48669839 energy(sigma->0) = 2.48960047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9918366E+02 (-0.9884634E+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 = 1076.61335758
-Hartree energ DENC = -2868.04621540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08252686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447317
eigenvalues EBANDS = -738.08156679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69260660 eV
energy without entropy = -96.70707976 energy(sigma->0) = -96.69743098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538888E+01 (-0.4529516E+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 = 1076.61335758
-Hartree energ DENC = -2868.04621540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08252686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01874690
eigenvalues EBANDS = -742.62472838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23149445 eV
energy without entropy = -101.25024135 energy(sigma->0) = -101.23774342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8985300E-01 (-0.8981373E-01)
number of electron 50.0000013 magnetization
augmentation part 2.6985474 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -2868.04621540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08252686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01842577
eigenvalues EBANDS = -742.71426025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32134745 eV
energy without entropy = -101.33977322 energy(sigma->0) = -101.32748938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8652826E+01 (-0.3084925E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1304508 magnetization
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -2969.96262292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91147126
PAW double counting = 3155.35231792 -3093.74200929
entropy T*S EENTRO = 0.01741701
eigenvalues EBANDS = -637.49360372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66852097 eV
energy without entropy = -92.68593798 energy(sigma->0) = -92.67432664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8669559E+00 (-0.1713779E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0443322 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1135 1.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -2996.37196975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08986882
PAW double counting = 4871.27643852 -4809.79140354
entropy T*S EENTRO = 0.01552302
eigenvalues EBANDS = -612.26853092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80156508 eV
energy without entropy = -91.81708810 energy(sigma->0) = -91.80673942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768271E+00 (-0.5458035E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0634167 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16271E+00
rms(prec ) = 0.22205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1937 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3012.03661116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39238296
PAW double counting = 5641.31694288 -5579.84291498
entropy T*S EENTRO = 0.01433690
eigenvalues EBANDS = -597.51738339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42473801 eV
energy without entropy = -91.43907491 energy(sigma->0) = -91.42951697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8216429E-01 (-0.1305157E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0654954 magnetization
Broyden mixing:
rms(total) = 0.42373E-01 rms(broyden)= 0.42351E-01
rms(prec ) = 0.85812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.4448 1.0963 1.0963 1.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3027.83343252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39492309
PAW double counting = 5941.98152425 -5880.56057589
entropy T*S EENTRO = 0.01431576
eigenvalues EBANDS = -582.58783719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34257372 eV
energy without entropy = -91.35688948 energy(sigma->0) = -91.34734564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8866292E-02 (-0.4545150E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0549369 magnetization
Broyden mixing:
rms(total) = 0.30221E-01 rms(broyden)= 0.30209E-01
rms(prec ) = 0.53283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4855 2.4855 0.9525 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3037.83472520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78595918
PAW double counting = 5954.90130460 -5893.49513599
entropy T*S EENTRO = 0.01465564
eigenvalues EBANDS = -572.95427443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33370743 eV
energy without entropy = -91.34836307 energy(sigma->0) = -91.33859264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4501629E-02 (-0.1280784E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0622197 magnetization
Broyden mixing:
rms(total) = 0.14319E-01 rms(broyden)= 0.14311E-01
rms(prec ) = 0.29926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
2.8096 1.9550 1.9550 0.9515 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3039.02627139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68891768
PAW double counting = 5872.75454632 -5811.30079456
entropy T*S EENTRO = 0.01458992
eigenvalues EBANDS = -571.71770581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33820906 eV
energy without entropy = -91.35279898 energy(sigma->0) = -91.34307236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2985923E-02 (-0.2960535E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0626053 magnetization
Broyden mixing:
rms(total) = 0.11298E-01 rms(broyden)= 0.11297E-01
rms(prec ) = 0.19472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
3.6495 2.5682 1.9975 0.9828 1.0181 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3042.08000355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78963894
PAW double counting = 5890.57435839 -5829.11780186
entropy T*S EENTRO = 0.01454326
eigenvalues EBANDS = -568.77043892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34119498 eV
energy without entropy = -91.35573824 energy(sigma->0) = -91.34604273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3776048E-02 (-0.1533124E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0600480 magnetization
Broyden mixing:
rms(total) = 0.44629E-02 rms(broyden)= 0.44595E-02
rms(prec ) = 0.88789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
4.3375 2.5152 2.2015 1.4657 0.9533 1.0538 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3043.69739745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80556821
PAW double counting = 5891.43303790 -5829.97778499
entropy T*S EENTRO = 0.01458532
eigenvalues EBANDS = -567.17148879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34497103 eV
energy without entropy = -91.35955635 energy(sigma->0) = -91.34983280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3416798E-02 (-0.6319049E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0597302 magnetization
Broyden mixing:
rms(total) = 0.33910E-02 rms(broyden)= 0.33888E-02
rms(prec ) = 0.55320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
5.4459 2.6453 2.3613 1.5326 0.9165 1.0809 1.0809 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.31102797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81255974
PAW double counting = 5898.12876559 -5836.67442535
entropy T*S EENTRO = 0.01462130
eigenvalues EBANDS = -566.56738991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34838783 eV
energy without entropy = -91.36300912 energy(sigma->0) = -91.35326159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1363990E-02 (-0.1424718E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0592022 magnetization
Broyden mixing:
rms(total) = 0.35665E-02 rms(broyden)= 0.35660E-02
rms(prec ) = 0.49362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
6.0453 2.7264 2.3443 1.8904 1.2372 1.2372 0.9561 0.9561 1.1233 1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.52612872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81784740
PAW double counting = 5899.66246356 -5838.20990401
entropy T*S EENTRO = 0.01460123
eigenvalues EBANDS = -566.35714005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34975182 eV
energy without entropy = -91.36435304 energy(sigma->0) = -91.35461889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1349661E-02 (-0.3705222E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0604055 magnetization
Broyden mixing:
rms(total) = 0.20921E-02 rms(broyden)= 0.20893E-02
rms(prec ) = 0.28931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
6.8709 3.1905 2.5312 1.9813 1.1527 1.1527 1.1473 0.9518 0.9764 1.0230
1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.35898509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80273702
PAW double counting = 5891.59092728 -5830.13540409
entropy T*S EENTRO = 0.01456459
eigenvalues EBANDS = -566.51344996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35110148 eV
energy without entropy = -91.36566606 energy(sigma->0) = -91.35595634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2899972E-03 (-0.5374161E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0603923 magnetization
Broyden mixing:
rms(total) = 0.13290E-02 rms(broyden)= 0.13287E-02
rms(prec ) = 0.17530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.0010 3.2564 2.5161 2.1660 1.0471 1.0471 1.3759 1.1284 1.1284 0.9020
0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.36889343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80295791
PAW double counting = 5893.24588106 -5831.79101760
entropy T*S EENTRO = 0.01458437
eigenvalues EBANDS = -566.50341255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35139147 eV
energy without entropy = -91.36597584 energy(sigma->0) = -91.35625293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2385351E-03 (-0.4951668E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0604215 magnetization
Broyden mixing:
rms(total) = 0.12259E-02 rms(broyden)= 0.12253E-02
rms(prec ) = 0.15388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.3054 3.9901 2.4821 2.4821 1.8099 1.1436 1.1436 1.0558 1.0558 0.9208
0.9208 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.32294089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80056790
PAW double counting = 5892.76499657 -5831.30977235
entropy T*S EENTRO = 0.01459153
eigenvalues EBANDS = -566.54758154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35163001 eV
energy without entropy = -91.36622154 energy(sigma->0) = -91.35649385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1176751E-03 (-0.1404404E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0601930 magnetization
Broyden mixing:
rms(total) = 0.53590E-03 rms(broyden)= 0.53570E-03
rms(prec ) = 0.69842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0125
7.5988 4.2936 2.7071 2.4325 1.8997 0.9877 0.9877 1.1573 1.1573 0.9470
0.9958 0.9958 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.33710496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80200651
PAW double counting = 5893.90975186 -5832.45507272
entropy T*S EENTRO = 0.01459017
eigenvalues EBANDS = -566.53442731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35174768 eV
energy without entropy = -91.36633785 energy(sigma->0) = -91.35661107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3696083E-04 (-0.9815943E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0600540 magnetization
Broyden mixing:
rms(total) = 0.18098E-03 rms(broyden)= 0.18021E-03
rms(prec ) = 0.26508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0414
7.7738 4.6334 2.7295 2.7295 1.8438 1.8438 0.9819 0.9819 1.1262 1.1262
1.0657 1.0657 0.9116 0.9116 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.34741982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80279988
PAW double counting = 5894.19506441 -5832.74049528
entropy T*S EENTRO = 0.01458544
eigenvalues EBANDS = -566.52482805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35178465 eV
energy without entropy = -91.36637008 energy(sigma->0) = -91.35664646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2502969E-04 (-0.4760421E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0600771 magnetization
Broyden mixing:
rms(total) = 0.23865E-03 rms(broyden)= 0.23857E-03
rms(prec ) = 0.29882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0187
7.8868 4.8712 2.7480 2.7480 2.1304 1.8462 0.9853 0.9853 1.1623 1.1623
1.0545 1.0545 0.9138 0.9138 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.33836423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80230457
PAW double counting = 5894.04570965 -5832.59101754
entropy T*S EENTRO = 0.01458374
eigenvalues EBANDS = -566.53353464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35180967 eV
energy without entropy = -91.36639342 energy(sigma->0) = -91.35667092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3184616E-05 (-0.8095264E-07)
number of electron 50.0000010 magnetization
augmentation part 2.0600771 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.61335758
-Hartree energ DENC = -3044.34168168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80251225
PAW double counting = 5894.11614416 -5832.66146412
entropy T*S EENTRO = 0.01458471
eigenvalues EBANDS = -566.53041695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35181286 eV
energy without entropy = -91.36639757 energy(sigma->0) = -91.35667443
--------------------------------------------------------------------------------------------------------
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 -79.6924 2 -79.7202 3 -79.7130 4 -79.7341 5 -93.1419
6 -93.1352 7 -93.1400 8 -93.1624 9 -39.6987 10 -39.6689
11 -39.6910 12 -39.6370 13 -39.6745 14 -39.6648 15 -40.3892
16 -39.7226 17 -39.6789 18 -40.3983
E-fermi : -5.7267 XC(G=0): -2.5960 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3200 2.00000
2 -23.7964 2.00000
3 -23.7909 2.00000
4 -23.2445 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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--------------------------------------------------------------------------------------------------------
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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-16.763 20.569 0.053 0.026 -0.004 -0.067 -0.032 0.005
-0.042 0.053 -10.249 0.013 -0.037 12.660 -0.018 0.049
-0.020 0.026 0.013 -10.255 0.066 -0.018 12.669 -0.088
0.003 -0.004 -0.037 0.066 -10.343 0.049 -0.088 12.786
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0.025 -0.032 -0.018 12.669 -0.088 0.024 -15.570 0.118
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.069 -0.011 0.059 0.028 -0.004
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0.145 0.135 2.264 -0.029 0.072 0.279 -0.019 0.050
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-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 81.00200 1248.44682 -252.83758 -72.33133 -62.75973 -729.72333
Hartree 790.61492 1697.92595 555.79709 -54.25840 -40.47364 -472.27088
E(xc) -204.60852 -204.02769 -204.69414 -0.04086 -0.09633 -0.64320
Local -1452.38052 -3506.51866 -887.99197 125.94653 99.28839 1177.13796
n-local 15.14990 14.49764 14.96677 -0.04919 0.09132 0.74230
augment 7.62929 6.96685 7.88065 0.03797 0.08476 0.79133
Kinetic 751.94682 732.64026 756.27561 0.54418 3.75954 23.92564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1130480 -2.5357722 -3.0705086 -0.1510954 -0.1057000 -0.0401707
in kB -4.9876550 -4.0627567 -4.9194993 -0.2420816 -0.1693501 -0.0643605
external PRESSURE = -4.6566370 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.188E+03 0.586E+02 0.369E+02 -.205E+03 -.669E+02 -.110E+01 0.170E+02 0.824E+01 0.478E-04 0.312E-03 0.333E-03
-.119E+03 -.414E+02 0.167E+03 0.121E+03 0.425E+02 -.186E+03 -.238E+01 -.107E+01 0.187E+02 0.196E-03 0.239E-03 -.523E-03
0.725E+02 0.548E+02 -.191E+03 -.679E+02 -.598E+02 0.209E+03 -.461E+01 0.490E+01 -.189E+02 -.215E-04 -.467E-04 0.731E-03
0.940E+02 -.157E+03 0.206E+02 -.106E+03 0.167E+03 -.294E+02 0.127E+02 -.104E+02 0.860E+01 0.268E-05 0.184E-03 0.665E-04
0.113E+03 0.141E+03 -.247E+02 -.116E+03 -.143E+03 0.247E+02 0.247E+01 0.232E+01 0.822E-01 -.772E-03 0.535E-03 0.989E-03
-.168E+03 0.776E+02 0.405E+02 0.171E+03 -.787E+02 -.404E+02 -.342E+01 0.967E+00 -.769E-01 0.558E-03 0.102E-02 -.421E-03
0.111E+03 -.888E+02 -.130E+03 -.113E+03 0.904E+02 0.132E+03 0.160E+01 -.168E+01 -.199E+01 0.185E-03 -.573E-03 0.968E-04
-.784E+02 -.152E+03 0.580E+02 0.804E+02 0.155E+03 -.587E+02 -.215E+01 -.301E+01 0.737E+00 0.890E-04 -.447E-03 -.154E-03
0.829E+01 0.403E+02 -.324E+02 -.821E+01 -.429E+02 0.344E+02 -.885E-01 0.248E+01 -.205E+01 -.605E-04 -.191E-04 0.715E-04
0.458E+02 0.166E+02 0.252E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.137E+00 0.195E+01 -.690E-04 0.115E-04 0.474E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.269E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.543E-04 0.245E-04 -.740E-04
-.458E+02 0.732E+01 -.283E+02 0.479E+02 -.719E+01 0.306E+02 -.209E+01 -.135E+00 -.235E+01 0.607E-04 0.561E-04 0.303E-04
0.514E+02 -.146E+02 -.866E+01 -.544E+02 0.151E+02 0.837E+01 0.312E+01 -.490E+00 0.286E+00 -.775E-05 -.289E-04 0.521E-04
-.512E+01 -.248E+02 -.484E+02 0.627E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.489E-05 -.102E-04 0.344E-04
0.495E+01 -.127E+02 0.283E+02 -.381E+01 0.146E+02 -.328E+02 -.116E+01 -.189E+01 0.451E+01 0.242E-04 -.167E-04 0.443E-04
0.899E+00 -.322E+02 0.427E+02 -.160E+01 0.339E+02 -.454E+02 0.674E+00 -.174E+01 0.265E+01 0.283E-04 0.386E-05 -.257E-04
-.399E+02 -.320E+02 -.192E+02 0.421E+02 0.334E+02 0.210E+02 -.222E+01 -.138E+01 -.178E+01 -.189E-04 -.115E-04 -.103E-04
0.164E+02 -.318E+01 -.125E+02 -.176E+02 0.130E+01 0.169E+02 0.119E+01 0.193E+01 -.450E+01 0.415E-04 0.152E-04 -.529E-05
-----------------------------------------------------------------------------------------------
-.271E+01 -.818E+01 -.141E+02 0.107E-12 0.220E-13 -.888E-13 0.270E+01 0.814E+01 0.141E+02 0.343E-03 0.124E-02 0.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71962 2.13909 4.94685 0.060297 0.015322 -0.037746
5.61307 4.52163 4.01017 -0.028196 0.020218 -0.007982
3.27792 3.53887 6.76165 -0.002308 -0.064772 -0.024001
3.68927 5.83593 5.39576 0.205225 0.067660 -0.223695
3.35509 2.16084 5.85900 -0.016758 0.063776 0.056041
6.03185 2.99500 4.44845 0.004394 -0.053264 0.014414
2.96841 5.15291 6.69922 -0.079941 -0.014249 0.134425
5.07254 5.99113 4.50797 -0.104886 -0.045217 0.100567
3.39382 1.01581 6.80169 0.001195 -0.018839 0.003223
2.18202 2.10003 4.94426 -0.014564 -0.017051 -0.002485
6.59059 2.32298 3.25018 -0.009327 -0.022914 -0.001793
7.01988 3.06263 5.56338 0.001218 -0.001014 -0.002547
1.50302 5.38166 6.56600 0.031645 -0.004050 -0.002723
3.51445 5.75391 7.94725 -0.012942 -0.018175 -0.014090
3.23152 8.80667 4.14381 -0.023809 0.030129 0.051760
4.76462 6.78723 3.29769 -0.023000 -0.006638 -0.017021
6.11726 6.63716 5.34936 0.019458 0.017729 0.025219
3.05590 8.52170 4.81790 -0.007702 0.051349 -0.051566
-----------------------------------------------------------------------------------
total drift: -0.015620 -0.034305 -0.004538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3518128595 eV
energy without entropy= -91.3663975709 energy(sigma->0) = -91.35667443
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.304 1.933
6 0.672 0.957 0.306 1.935
7 0.673 0.958 0.308 1.939
8 0.673 0.955 0.303 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.584
User time (sec): 156.672
System time (sec): 0.912
Elapsed time (sec): 157.677
Maximum memory used (kb): 893720.
Average memory used (kb): N/A
Minor page faults: 173772
Major page faults: 0
Voluntary context switches: 3924