iterations/neb0_image08_iter281_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 09:37:16
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 0.474 0.214 0.494- 5 1.64 6 1.64
2 0.586 0.453 0.429- 6 1.64 8 1.64
3 0.316 0.353 0.667- 7 1.64 5 1.64
4 0.363 0.576 0.521- 8 1.64 7 1.65
5 0.333 0.215 0.579- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.612 0.294 0.453- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.660- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.507 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.103 0.675- 5 1.48
10 0.222 0.205 0.481- 5 1.49
11 0.663 0.237 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.49
13 0.152 0.550 0.660- 7 1.49
14 0.368 0.575 0.777- 7 1.49
15 0.316 0.917 0.473- 18 0.75
16 0.476 0.650 0.309- 8 1.48
17 0.594 0.689 0.522- 8 1.49
18 0.285 0.853 0.497- 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)
0.474007760 0.214101430 0.493522710
0.585883230 0.453460770 0.428663410
0.315922190 0.352754370 0.667342070
0.362790600 0.576324000 0.521229100
0.333499390 0.215229740 0.578880670
0.612222740 0.293647420 0.453432100
0.297162850 0.515902960 0.659889310
0.506691470 0.596264370 0.444094940
0.335303250 0.102545550 0.675177930
0.222086870 0.204664110 0.480797660
0.663331640 0.236709160 0.326817510
0.710146230 0.278249220 0.564026130
0.152417720 0.549503450 0.659571350
0.367671750 0.574528230 0.776743610
0.316378120 0.916688710 0.473163490
0.476402090 0.650248590 0.309199510
0.593582820 0.689188820 0.521600510
0.284585460 0.852506930 0.496905750
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)
0.47400776 0.21410143 0.49352271
0.58588323 0.45346077 0.42866341
0.31592219 0.35275437 0.66734207
0.36279060 0.57632400 0.52122910
0.33349939 0.21522974 0.57888067
0.61222274 0.29364742 0.45343210
0.29716285 0.51590296 0.65988931
0.50669147 0.59626437 0.44409494
0.33530325 0.10254555 0.67517793
0.22208687 0.20466411 0.48079766
0.66333164 0.23670916 0.32681751
0.71014623 0.27824922 0.56402613
0.15241772 0.54950345 0.65957135
0.36767175 0.57452823 0.77674361
0.31637812 0.91668871 0.47316349
0.47640209 0.65024859 0.30919951
0.59358282 0.68918882 0.52160051
0.28458546 0.85250693 0.49690575
position of ions in cartesian coordinates (Angst):
4.74007760 2.14101430 4.93522710
5.85883230 4.53460770 4.28663410
3.15922190 3.52754370 6.67342070
3.62790600 5.76324000 5.21229100
3.33499390 2.15229740 5.78880670
6.12222740 2.93647420 4.53432100
2.97162850 5.15902960 6.59889310
5.06691470 5.96264370 4.44094940
3.35303250 1.02545550 6.75177930
2.22086870 2.04664110 4.80797660
6.63331640 2.36709160 3.26817510
7.10146230 2.78249220 5.64026130
1.52417720 5.49503450 6.59571350
3.67671750 5.74528230 7.76743610
3.16378120 9.16688710 4.73163490
4.76402090 6.50248590 3.09199510
5.93582820 6.89188820 5.21600510
2.84585460 8.52506930 4.96905750
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4065 (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) : 0.3744169E+03 (-0.1428469E+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 = 1077.87402470
-Hartree energ DENC = -2868.98705239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09383938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00228407
eigenvalues EBANDS = -267.29102206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.41689171 eV
energy without entropy = 374.41460763 energy(sigma->0) = 374.41613035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710443E+03 (-0.3596235E+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 = 1077.87402470
-Hartree energ DENC = -2868.98705239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09383938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00837962
eigenvalues EBANDS = -638.34139936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37260996 eV
energy without entropy = 3.36423033 energy(sigma->0) = 3.36981675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9981973E+02 (-0.9948954E+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 = 1077.87402470
-Hartree energ DENC = -2868.98705239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09383938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01391005
eigenvalues EBANDS = -738.16666213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44712239 eV
energy without entropy = -96.46103244 energy(sigma->0) = -96.45175907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4778493E+01 (-0.4767402E+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 = 1077.87402470
-Hartree energ DENC = -2868.98705239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09383938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692521
eigenvalues EBANDS = -742.94817076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22561585 eV
energy without entropy = -101.24254107 energy(sigma->0) = -101.23125759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9463473E-01 (-0.9459483E-01)
number of electron 49.9999854 magnetization
augmentation part 2.7004421 magnetization
Broyden mixing:
rms(total) = 0.22709E+01 rms(broyden)= 0.22700E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -2868.98705239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09383938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01667205
eigenvalues EBANDS = -743.04255233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32025059 eV
energy without entropy = -101.33692264 energy(sigma->0) = -101.32580794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8662068E+01 (-0.3079144E+01)
number of electron 49.9999875 magnetization
augmentation part 2.1323509 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11889E+01
rms(prec ) = 0.13214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -2970.71856427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93236030
PAW double counting = 3159.27575439 -3097.66942124
entropy T*S EENTRO = 0.01791096
eigenvalues EBANDS = -638.00539868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65818264 eV
energy without entropy = -92.67609360 energy(sigma->0) = -92.66415296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8694302E+00 (-0.1692740E+00)
number of electron 49.9999878 magnetization
augmentation part 2.0471215 magnetization
Broyden mixing:
rms(total) = 0.47992E+00 rms(broyden)= 0.47985E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1121 1.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -2997.00531240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11706426
PAW double counting = 4878.65381017 -4817.17605344
entropy T*S EENTRO = 0.01541460
eigenvalues EBANDS = -612.90285154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78875245 eV
energy without entropy = -91.80416705 energy(sigma->0) = -91.79389065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3748116E+00 (-0.5511887E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0654626 magnetization
Broyden mixing:
rms(total) = 0.16055E+00 rms(broyden)= 0.16054E+00
rms(prec ) = 0.21879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1882 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3012.65636725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43281145
PAW double counting = 5661.45658687 -5599.99243176
entropy T*S EENTRO = 0.01377738
eigenvalues EBANDS = -598.17749343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41394085 eV
energy without entropy = -91.42771823 energy(sigma->0) = -91.41853331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7893958E-01 (-0.1283035E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0680704 magnetization
Broyden mixing:
rms(total) = 0.42027E-01 rms(broyden)= 0.42006E-01
rms(prec ) = 0.84524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.4468 1.1003 1.1003 1.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3028.14458032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42078782
PAW double counting = 5954.14513266 -5892.73399219
entropy T*S EENTRO = 0.01362526
eigenvalues EBANDS = -583.54515041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33500127 eV
energy without entropy = -91.34862653 energy(sigma->0) = -91.33954302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8368369E-02 (-0.4498238E-02)
number of electron 49.9999878 magnetization
augmentation part 2.0571579 magnetization
Broyden mixing:
rms(total) = 0.30496E-01 rms(broyden)= 0.30484E-01
rms(prec ) = 0.53053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
2.5049 2.5049 0.9503 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3038.06858695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81691091
PAW double counting = 5971.29475147 -5909.89987499
entropy T*S EENTRO = 0.01395090
eigenvalues EBANDS = -573.99296014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32663290 eV
energy without entropy = -91.34058380 energy(sigma->0) = -91.33128320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4823445E-02 (-0.1411204E-02)
number of electron 49.9999877 magnetization
augmentation part 2.0650795 magnetization
Broyden mixing:
rms(total) = 0.15350E-01 rms(broyden)= 0.15342E-01
rms(prec ) = 0.30022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
2.8558 2.0184 2.0184 0.9366 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3039.20949592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71267910
PAW double counting = 5884.29830840 -5822.85441406
entropy T*S EENTRO = 0.01395091
eigenvalues EBANDS = -572.80166067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33145634 eV
energy without entropy = -91.34540725 energy(sigma->0) = -91.33610665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3000241E-02 (-0.2913211E-03)
number of electron 49.9999877 magnetization
augmentation part 2.0651581 magnetization
Broyden mixing:
rms(total) = 0.11191E-01 rms(broyden)= 0.11191E-01
rms(prec ) = 0.18992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
3.8165 2.5244 2.1626 1.1680 1.1680 0.9308 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3042.27513161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82033156
PAW double counting = 5908.17366637 -5846.72831969
entropy T*S EENTRO = 0.01392048
eigenvalues EBANDS = -569.84809959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33445658 eV
energy without entropy = -91.34837707 energy(sigma->0) = -91.33909674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3780785E-02 (-0.2588543E-03)
number of electron 49.9999877 magnetization
augmentation part 2.0613018 magnetization
Broyden mixing:
rms(total) = 0.56029E-02 rms(broyden)= 0.55970E-02
rms(prec ) = 0.93510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
4.3003 2.4777 2.2277 1.5319 0.9519 1.0444 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.15909247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85025834
PAW double counting = 5912.93707246 -5851.49604441
entropy T*S EENTRO = 0.01399638
eigenvalues EBANDS = -567.99360357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33823737 eV
energy without entropy = -91.35223374 energy(sigma->0) = -91.34290283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3280227E-02 (-0.9168966E-04)
number of electron 49.9999877 magnetization
augmentation part 2.0631609 magnetization
Broyden mixing:
rms(total) = 0.27759E-02 rms(broyden)= 0.27732E-02
rms(prec ) = 0.48840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9748
5.7393 2.6939 2.4035 1.7688 1.1185 1.1185 0.9128 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.29297514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83182081
PAW double counting = 5910.29627603 -5848.85168278
entropy T*S EENTRO = 0.01405611
eigenvalues EBANDS = -567.84818853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34151760 eV
energy without entropy = -91.35557371 energy(sigma->0) = -91.34620297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1254146E-02 (-0.1655712E-04)
number of electron 49.9999877 magnetization
augmentation part 2.0626492 magnetization
Broyden mixing:
rms(total) = 0.19775E-02 rms(broyden)= 0.19769E-02
rms(prec ) = 0.32945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
6.0276 2.7418 2.0845 2.0845 1.1456 1.1456 0.9430 0.9430 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.54699682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83947691
PAW double counting = 5913.71561635 -5852.27369529
entropy T*S EENTRO = 0.01405017
eigenvalues EBANDS = -567.60039897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34277174 eV
energy without entropy = -91.35682191 energy(sigma->0) = -91.34745513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.9860516E-03 (-0.1657046E-04)
number of electron 49.9999877 magnetization
augmentation part 2.0627889 magnetization
Broyden mixing:
rms(total) = 0.12653E-02 rms(broyden)= 0.12639E-02
rms(prec ) = 0.20726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
6.8622 3.1953 2.5137 2.0285 1.1614 1.1614 1.2249 0.9491 0.9491 1.0442
1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.44398961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83096419
PAW double counting = 5909.73343159 -5848.28983760
entropy T*S EENTRO = 0.01400706
eigenvalues EBANDS = -567.69750932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34375779 eV
energy without entropy = -91.35776485 energy(sigma->0) = -91.34842681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4544152E-03 (-0.4010688E-05)
number of electron 49.9999877 magnetization
augmentation part 2.0626951 magnetization
Broyden mixing:
rms(total) = 0.11661E-02 rms(broyden)= 0.11660E-02
rms(prec ) = 0.15738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
7.0604 3.3525 2.5490 2.0381 1.6426 1.1481 1.1481 0.9708 0.9708 0.9428
0.9428 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.48260713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83282170
PAW double counting = 5911.22216261 -5849.77913294
entropy T*S EENTRO = 0.01401902
eigenvalues EBANDS = -567.66065137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34421221 eV
energy without entropy = -91.35823123 energy(sigma->0) = -91.34888521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1403540E-03 (-0.1537246E-05)
number of electron 49.9999877 magnetization
augmentation part 2.0627240 magnetization
Broyden mixing:
rms(total) = 0.60673E-03 rms(broyden)= 0.60653E-03
rms(prec ) = 0.85580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0790
7.4634 4.1923 2.5549 2.5549 1.8155 1.0791 1.0791 1.1539 1.1539 1.0771
1.0293 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.45935876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83174791
PAW double counting = 5910.28697458 -5848.84372337
entropy T*S EENTRO = 0.01403001
eigenvalues EBANDS = -567.68319883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34435256 eV
energy without entropy = -91.35838257 energy(sigma->0) = -91.34902923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.1541489E-03 (-0.2564336E-05)
number of electron 49.9999877 magnetization
augmentation part 2.0626689 magnetization
Broyden mixing:
rms(total) = 0.41016E-03 rms(broyden)= 0.40967E-03
rms(prec ) = 0.53744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0369
7.5757 4.4535 2.5926 2.5311 1.8455 1.0782 1.0782 1.1624 1.1624 1.2821
0.9937 0.9330 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.43481905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83076177
PAW double counting = 5909.77139872 -5848.32814384
entropy T*S EENTRO = 0.01403812
eigenvalues EBANDS = -567.70691833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34450671 eV
energy without entropy = -91.35854483 energy(sigma->0) = -91.34918609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1935708E-04 (-0.1934610E-06)
number of electron 49.9999877 magnetization
augmentation part 2.0626332 magnetization
Broyden mixing:
rms(total) = 0.22220E-03 rms(broyden)= 0.22217E-03
rms(prec ) = 0.30484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0608
7.7984 4.6306 2.7240 2.4986 1.9864 1.1540 1.1540 1.3684 1.3684 1.1781
1.1781 1.0789 0.9492 0.9492 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.44700006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83151386
PAW double counting = 5910.20511704 -5848.76203464
entropy T*S EENTRO = 0.01403269
eigenvalues EBANDS = -567.69533086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34452607 eV
energy without entropy = -91.35855876 energy(sigma->0) = -91.34920363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2033136E-04 (-0.5269220E-06)
number of electron 49.9999877 magnetization
augmentation part 2.0625616 magnetization
Broyden mixing:
rms(total) = 0.25732E-03 rms(broyden)= 0.25701E-03
rms(prec ) = 0.32810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
7.9362 4.9206 3.0083 2.5694 2.0422 1.9382 1.1515 1.1515 1.1401 1.1401
1.0796 1.0796 0.9421 0.9421 0.8709 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.45561866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83207360
PAW double counting = 5910.33785958 -5848.89492176
entropy T*S EENTRO = 0.01402547
eigenvalues EBANDS = -567.68714053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34454640 eV
energy without entropy = -91.35857187 energy(sigma->0) = -91.34922156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2861288E-05 (-0.9187962E-07)
number of electron 49.9999877 magnetization
augmentation part 2.0625616 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.87402470
-Hartree energ DENC = -3044.45005914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83171567
PAW double counting = 5910.21431375 -5848.77131157
entropy T*S EENTRO = 0.01402843
eigenvalues EBANDS = -567.69241229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34454926 eV
energy without entropy = -91.35857769 energy(sigma->0) = -91.34922540
--------------------------------------------------------------------------------------------------------
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 -79.7225 2 -79.7457 3 -79.7560 4 -79.7601 5 -93.1466
6 -93.1445 7 -93.1864 8 -93.1559 9 -39.6774 10 -39.6574
11 -39.6820 12 -39.6473 13 -39.7539 14 -39.7181 15 -40.4170
16 -39.6709 17 -39.6474 18 -40.4191
E-fermi : -5.6959 XC(G=0): -2.5931 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3425 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.686 -16.769 -0.038 -0.022 0.001 0.048 0.028 -0.001
-16.769 20.577 0.049 0.028 -0.001 -0.062 -0.035 0.002
-0.038 0.049 -10.253 0.009 -0.036 12.666 -0.012 0.049
-0.022 0.028 0.009 -10.255 0.061 -0.012 12.669 -0.081
0.001 -0.001 -0.036 0.061 -10.358 0.049 -0.081 12.807
0.048 -0.062 12.666 -0.012 0.049 -15.567 0.016 -0.065
0.028 -0.035 -0.012 12.669 -0.081 0.016 -15.570 0.109
-0.001 0.002 0.049 -0.081 12.807 -0.065 0.109 -15.756
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.134 0.075 -0.005 0.054 0.030 -0.002
0.574 0.140 0.126 0.071 -0.004 0.025 0.014 -0.001
0.134 0.126 2.255 -0.024 0.072 0.275 -0.014 0.050
0.075 0.071 -0.024 2.285 -0.114 -0.014 0.283 -0.082
-0.005 -0.004 0.072 -0.114 2.478 0.050 -0.082 0.422
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0.030 0.014 -0.014 0.283 -0.082 -0.004 0.041 -0.023
-0.002 -0.001 0.050 -0.082 0.422 0.014 -0.023 0.080
------------------------ 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 254.04044 1256.93496 -433.10346 -67.72434 -75.57408 -691.34842
Hartree 923.77763 1696.99992 423.66395 -50.43128 -48.74242 -449.00901
E(xc) -204.54572 -203.92527 -204.97453 0.02402 -0.09974 -0.59983
Local -1754.58119 -3509.36451 -584.27992 119.04678 120.39498 1117.15891
n-local 14.98780 13.68238 15.73311 -0.34211 0.14946 0.77939
augment 7.53444 6.96490 8.04839 0.04072 0.09363 0.74390
Kinetic 748.28992 728.47460 764.58454 -0.65870 3.97927 22.27502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9636210 -2.6999724 -2.7948706 -0.0449006 0.2011060 -0.0000494
in kB -4.7482464 -4.3258345 -4.4778784 -0.0719388 0.3222075 -0.0000791
external PRESSURE = -4.5173197 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.182E+03 0.636E+02 0.340E+02 -.198E+03 -.726E+02 -.418E+00 0.158E+02 0.898E+01 0.653E-04 -.444E-03 -.328E-03
-.163E+03 -.518E+02 0.108E+03 0.174E+03 0.553E+02 -.116E+03 -.106E+02 -.338E+01 0.820E+01 0.858E-04 0.109E-03 -.246E-03
0.934E+02 0.532E+02 -.185E+03 -.931E+02 -.585E+02 0.204E+03 -.230E+00 0.534E+01 -.189E+02 -.123E-03 0.419E-04 -.369E-04
0.111E+03 -.146E+03 0.510E+02 -.126E+03 0.154E+03 -.629E+02 0.153E+02 -.789E+01 0.120E+02 0.142E-03 0.279E-03 -.483E-04
0.110E+03 0.139E+03 -.192E+02 -.113E+03 -.142E+03 0.192E+02 0.258E+01 0.255E+01 -.377E-01 0.409E-03 -.439E-03 -.447E-03
-.163E+03 0.845E+02 0.398E+02 0.166E+03 -.861E+02 -.401E+02 -.348E+01 0.162E+01 0.265E+00 -.529E-03 0.448E-03 -.757E-04
0.101E+03 -.953E+02 -.131E+03 -.103E+03 0.973E+02 0.134E+03 0.117E+01 -.198E+01 -.244E+01 0.140E-04 0.513E-03 0.578E-04
-.681E+02 -.153E+03 0.751E+02 0.692E+02 0.156E+03 -.760E+02 -.992E+00 -.327E+01 0.914E+00 0.267E-03 -.535E-03 -.907E-04
0.869E+01 0.397E+02 -.333E+02 -.865E+01 -.422E+02 0.354E+02 -.399E-01 0.245E+01 -.210E+01 0.228E-05 -.709E-04 -.974E-05
0.440E+02 0.170E+02 0.280E+02 -.464E+02 -.173E+02 -.301E+02 0.237E+01 0.228E+00 0.210E+01 0.258E-04 -.297E-04 -.963E-05
-.286E+02 0.236E+02 0.418E+02 0.297E+02 -.249E+02 -.446E+02 -.112E+01 0.124E+01 0.278E+01 -.311E-04 0.597E-05 -.212E-04
-.439E+02 0.131E+02 -.287E+02 0.460E+02 -.134E+02 0.312E+02 -.210E+01 0.335E+00 -.237E+01 -.241E-04 0.251E-04 0.287E-05
0.497E+02 -.176E+02 -.122E+02 -.528E+02 0.183E+02 0.122E+02 0.312E+01 -.723E+00 0.202E-02 0.747E-05 0.261E-04 0.500E-04
-.996E+01 -.251E+02 -.483E+02 0.115E+02 0.264E+02 0.509E+02 -.151E+01 -.126E+01 -.251E+01 -.593E-06 0.607E-04 0.396E-04
0.943E+00 -.141E+02 0.128E+02 0.111E+01 0.182E+02 -.144E+02 -.210E+01 -.423E+01 0.158E+01 0.387E-04 -.156E-04 0.268E-04
0.218E+01 -.269E+02 0.476E+02 -.284E+01 0.281E+02 -.506E+02 0.663E+00 -.118E+01 0.292E+01 0.291E-04 0.602E-06 -.967E-05
-.339E+02 -.378E+02 -.158E+02 0.357E+02 0.397E+02 0.175E+02 -.185E+01 -.198E+01 -.163E+01 -.489E-04 -.148E-04 -.260E-04
0.207E+02 0.750E+01 -.231E+01 -.227E+02 -.117E+02 0.382E+01 0.212E+01 0.426E+01 -.157E+01 0.662E-04 0.288E-04 0.170E-04
-----------------------------------------------------------------------------------------------
-.288E+01 -.795E+01 -.816E+01 0.568E-13 0.373E-13 0.719E-13 0.287E+01 0.794E+01 0.816E+01 0.396E-03 -.103E-04 -.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74008 2.14101 4.93523 0.008173 0.100309 0.015661
5.85883 4.53461 4.28663 -0.068341 0.053785 0.012669
3.15922 3.52754 6.67342 0.047072 0.058887 -0.027706
3.62791 5.76324 5.21229 -0.074086 -0.071900 0.090286
3.33499 2.15230 5.78881 -0.020755 -0.034180 -0.011056
6.12223 2.93647 4.53432 -0.039621 -0.004412 0.014895
2.97163 5.15903 6.59889 0.015643 0.043478 -0.029505
5.06691 5.96264 4.44095 0.101480 0.042125 -0.063651
3.35303 1.02546 6.75178 0.002930 -0.034117 0.009143
2.22087 2.04664 4.80798 -0.027799 -0.025133 0.002649
6.63332 2.36709 3.26818 0.010130 -0.082641 -0.079968
7.10146 2.78249 5.64026 0.048825 0.007453 0.059279
1.52418 5.49503 6.59571 0.000336 -0.001472 -0.028792
3.67672 5.74528 7.76744 0.008038 0.001375 0.065131
3.16378 9.16689 4.73163 -0.048252 -0.105449 0.018752
4.76402 6.50249 3.09200 0.005811 -0.026752 -0.024021
5.93583 6.89189 5.21601 -0.017149 -0.018018 0.028436
2.84585 8.52507 4.96906 0.047564 0.096661 -0.052202
-----------------------------------------------------------------------------------
total drift: -0.012380 -0.010776 -0.000621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3445492615 eV
energy without entropy= -91.3585776884 energy(sigma->0) = -91.34922540
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.233 2.983 0.004 4.220
3 1.237 2.973 0.005 4.214
4 1.238 2.969 0.005 4.212
5 0.673 0.956 0.306 1.935
6 0.671 0.957 0.310 1.938
7 0.673 0.957 0.304 1.935
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 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 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.912
User time (sec): 158.124
System time (sec): 0.788
Elapsed time (sec): 159.076
Maximum memory used (kb): 889612.
Average memory used (kb): N/A
Minor page faults: 157322
Major page faults: 0
Voluntary context switches: 2599