iterations/neb0_image09_iter44_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:31:26
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 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.356 0.675- 7 1.64 5 1.65
4 0.367 0.586 0.539- 7 1.63 8 1.66
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.63 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.555- 6 1.49
13 0.149 0.538 0.657- 7 1.49
14 0.350 0.576 0.795- 7 1.49
15 0.324 0.878 0.412- 18 0.77
16 0.479 0.676 0.328- 8 1.48
17 0.610 0.665 0.536- 8 1.49
18 0.307 0.852 0.483- 15 0.77
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)
0.471851790 0.212147970 0.494339820
0.559646100 0.451156210 0.402076930
0.329598060 0.355590370 0.674570580
0.366994100 0.585667280 0.538763840
0.336156620 0.216054740 0.586162630
0.602710920 0.298918600 0.445003980
0.296527960 0.516216530 0.668821490
0.507499180 0.599344250 0.450630420
0.341181580 0.103715570 0.682678380
0.217733750 0.208670100 0.496232740
0.658413970 0.231101470 0.325475280
0.702471190 0.308107170 0.555381830
0.149445570 0.537799430 0.657228090
0.349609320 0.576320220 0.794533770
0.323674520 0.878264930 0.412258230
0.479052340 0.676190700 0.327715120
0.610278650 0.664766630 0.536485770
0.307240530 0.852485780 0.482699110
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)
0.47185179 0.21214797 0.49433982
0.55964610 0.45115621 0.40207693
0.32959806 0.35559037 0.67457058
0.36699410 0.58566728 0.53876384
0.33615662 0.21605474 0.58616263
0.60271092 0.29891860 0.44500398
0.29652796 0.51621653 0.66882149
0.50749918 0.59934425 0.45063042
0.34118158 0.10371557 0.68267838
0.21773375 0.20867010 0.49623274
0.65841397 0.23110147 0.32547528
0.70247119 0.30810717 0.55538183
0.14944557 0.53779943 0.65722809
0.34960932 0.57632022 0.79453377
0.32367452 0.87826493 0.41225823
0.47905234 0.67619070 0.32771512
0.61027865 0.66476663 0.53648577
0.30724053 0.85248578 0.48269911
position of ions in cartesian coordinates (Angst):
4.71851790 2.12147970 4.94339820
5.59646100 4.51156210 4.02076930
3.29598060 3.55590370 6.74570580
3.66994100 5.85667280 5.38763840
3.36156620 2.16054740 5.86162630
6.02710920 2.98918600 4.45003980
2.96527960 5.16216530 6.68821490
5.07499180 5.99344250 4.50630420
3.41181580 1.03715570 6.82678380
2.17733750 2.08670100 4.96232740
6.58413970 2.31101470 3.25475280
7.02471190 3.08107170 5.55381830
1.49445570 5.37799430 6.57228090
3.49609320 5.76320220 7.94533770
3.23674520 8.78264930 4.12258230
4.79052340 6.76190700 3.27715120
6.10278650 6.64766630 5.36485770
3.07240530 8.52485780 4.82699110
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4058 (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) : 0.3743867E+03 (-0.1427804E+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 = 1077.22786096
-Hartree energ DENC = -2869.17299757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01562280
eigenvalues EBANDS = -266.47287366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38667033 eV
energy without entropy = 374.37104753 energy(sigma->0) = 374.38146273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718272E+03 (-0.3594192E+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 = 1077.22786096
-Hartree energ DENC = -2869.17299757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00487703
eigenvalues EBANDS = -638.28936617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55943206 eV
energy without entropy = 2.55455502 energy(sigma->0) = 2.55780638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9919111E+02 (-0.9885667E+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 = 1077.22786096
-Hartree energ DENC = -2869.17299757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01465002
eigenvalues EBANDS = -737.49025233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63168112 eV
energy without entropy = -96.64633114 energy(sigma->0) = -96.63656446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4546298E+01 (-0.4537029E+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 = 1077.22786096
-Hartree energ DENC = -2869.17299757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01913704
eigenvalues EBANDS = -742.04103776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17797953 eV
energy without entropy = -101.19711657 energy(sigma->0) = -101.18435854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9023138E-01 (-0.9019215E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6964223 magnetization
Broyden mixing:
rms(total) = 0.22642E+01 rms(broyden)= 0.22633E+01
rms(prec ) = 0.27669E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -2869.17299757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01881624
eigenvalues EBANDS = -742.13094834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26821091 eV
energy without entropy = -101.28702715 energy(sigma->0) = -101.27448299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8626727E+01 (-0.3083551E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1282344 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11878E+01
rms(prec ) = 0.13200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -2970.98314723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87982847
PAW double counting = 3152.45677980 -3090.84348659
entropy T*S EENTRO = 0.01793803
eigenvalues EBANDS = -637.03240857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64148393 eV
energy without entropy = -92.65942196 energy(sigma->0) = -92.64746327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8574146E+00 (-0.1706376E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0419106 magnetization
Broyden mixing:
rms(total) = 0.47956E+00 rms(broyden)= 0.47950E+00
rms(prec ) = 0.58351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1156 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -2997.29777065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04506415
PAW double counting = 4863.00266448 -4801.51228316
entropy T*S EENTRO = 0.01615844
eigenvalues EBANDS = -611.90091478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78406936 eV
energy without entropy = -91.80022779 energy(sigma->0) = -91.78945550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3751568E+00 (-0.5473644E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0616852 magnetization
Broyden mixing:
rms(total) = 0.16295E+00 rms(broyden)= 0.16293E+00
rms(prec ) = 0.22244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1936 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3012.88540315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33923958
PAW double counting = 5630.50932938 -5569.02793740
entropy T*S EENTRO = 0.01501160
eigenvalues EBANDS = -597.22216471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40891254 eV
energy without entropy = -91.42392414 energy(sigma->0) = -91.41391641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8281851E-01 (-0.1289393E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0632957 magnetization
Broyden mixing:
rms(total) = 0.42226E-01 rms(broyden)= 0.42205E-01
rms(prec ) = 0.85736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
2.4465 1.0946 1.0946 1.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3028.76914852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34479619
PAW double counting = 5930.41048834 -5868.98348599
entropy T*S EENTRO = 0.01503348
eigenvalues EBANDS = -582.20678969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32609403 eV
energy without entropy = -91.34112751 energy(sigma->0) = -91.33110519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9019224E-02 (-0.4402657E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0530630 magnetization
Broyden mixing:
rms(total) = 0.29912E-01 rms(broyden)= 0.29900E-01
rms(prec ) = 0.53144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
2.5122 2.5122 0.9595 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3038.67137072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73243303
PAW double counting = 5945.01288452 -5883.59950805
entropy T*S EENTRO = 0.01538589
eigenvalues EBANDS = -572.66991163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31707480 eV
energy without entropy = -91.33246069 energy(sigma->0) = -91.32220343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4899430E-02 (-0.1355727E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0608154 magnetization
Broyden mixing:
rms(total) = 0.16006E-01 rms(broyden)= 0.15997E-01
rms(prec ) = 0.30687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
2.7688 1.9454 1.9454 0.9489 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3039.99136474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63208492
PAW double counting = 5857.49494903 -5796.03237699
entropy T*S EENTRO = 0.01533731
eigenvalues EBANDS = -571.30361592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32197423 eV
energy without entropy = -91.33731154 energy(sigma->0) = -91.32708667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2713810E-02 (-0.2718064E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0603795 magnetization
Broyden mixing:
rms(total) = 0.10662E-01 rms(broyden)= 0.10661E-01
rms(prec ) = 0.19204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
3.6362 2.5207 2.0702 1.1468 1.1468 0.9730 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3042.92236342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73656717
PAW double counting = 5880.85233630 -5819.38982274
entropy T*S EENTRO = 0.01527565
eigenvalues EBANDS = -568.47969317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32468804 eV
energy without entropy = -91.33996369 energy(sigma->0) = -91.32977993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3762597E-02 (-0.1755404E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0577424 magnetization
Broyden mixing:
rms(total) = 0.47086E-02 rms(broyden)= 0.47045E-02
rms(prec ) = 0.91824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
3.9179 2.3558 2.3558 0.9553 1.2229 1.2229 1.1541 1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3044.69006873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76024892
PAW double counting = 5882.62739931 -5821.16555326
entropy T*S EENTRO = 0.01528674
eigenvalues EBANDS = -566.73877577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32845064 eV
energy without entropy = -91.34373738 energy(sigma->0) = -91.33354622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3446005E-02 (-0.7154646E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0581845 magnetization
Broyden mixing:
rms(total) = 0.31069E-02 rms(broyden)= 0.31048E-02
rms(prec ) = 0.55051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
5.4344 2.6138 2.4059 1.5665 0.9082 1.0450 1.0450 1.0775 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.14919438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75893833
PAW double counting = 5885.50558027 -5824.04354991
entropy T*S EENTRO = 0.01533471
eigenvalues EBANDS = -566.28201781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33189665 eV
energy without entropy = -91.34723135 energy(sigma->0) = -91.33700821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1296779E-02 (-0.1663504E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0575845 magnetization
Broyden mixing:
rms(total) = 0.30367E-02 rms(broyden)= 0.30362E-02
rms(prec ) = 0.45031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8753
5.8195 2.7028 2.2738 1.7556 1.1123 1.1123 0.9177 0.9177 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.40267233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76398326
PAW double counting = 5887.82605764 -5826.36629259
entropy T*S EENTRO = 0.01531166
eigenvalues EBANDS = -566.03259322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33319342 eV
energy without entropy = -91.34850508 energy(sigma->0) = -91.33829731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1039425E-02 (-0.2175609E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0578994 magnetization
Broyden mixing:
rms(total) = 0.16582E-02 rms(broyden)= 0.16566E-02
rms(prec ) = 0.26666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
6.7605 3.0863 2.4937 1.9320 1.1549 1.1549 1.1433 0.9478 1.0244 0.9884
0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.32960917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75573044
PAW double counting = 5883.81813800 -5822.35692903
entropy T*S EENTRO = 0.01527031
eigenvalues EBANDS = -566.09984555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33423285 eV
energy without entropy = -91.34950315 energy(sigma->0) = -91.33932295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6648815E-03 (-0.7054527E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0582057 magnetization
Broyden mixing:
rms(total) = 0.12786E-02 rms(broyden)= 0.12783E-02
rms(prec ) = 0.17481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9559
6.9237 3.2450 2.4995 2.2029 1.4175 1.1130 1.1130 0.9329 1.0193 1.0193
0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.28895157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75210378
PAW double counting = 5883.44581844 -5821.98421351
entropy T*S EENTRO = 0.01527472
eigenvalues EBANDS = -566.13794174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33489773 eV
energy without entropy = -91.35017245 energy(sigma->0) = -91.33998930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2593715E-03 (-0.4545799E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0583974 magnetization
Broyden mixing:
rms(total) = 0.11356E-02 rms(broyden)= 0.11350E-02
rms(prec ) = 0.14343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
7.2691 3.9991 2.4669 2.4669 1.7829 1.1538 1.1538 0.9426 0.9426 1.0917
1.0917 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.23869065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74901439
PAW double counting = 5882.31427820 -5820.85207912
entropy T*S EENTRO = 0.01528377
eigenvalues EBANDS = -566.18597584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33515710 eV
energy without entropy = -91.35044087 energy(sigma->0) = -91.34025169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1279223E-03 (-0.1851978E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0581551 magnetization
Broyden mixing:
rms(total) = 0.35550E-03 rms(broyden)= 0.35514E-03
rms(prec ) = 0.48574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
7.6726 4.3013 2.7115 2.3548 1.8896 1.0081 1.0081 1.1694 1.1694 1.0920
1.0920 0.9835 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.26007867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75101444
PAW double counting = 5883.62080820 -5822.15921880
entropy T*S EENTRO = 0.01528505
eigenvalues EBANDS = -566.16610740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33528502 eV
energy without entropy = -91.35057008 energy(sigma->0) = -91.34038004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3570027E-04 (-0.7056699E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0580156 magnetization
Broyden mixing:
rms(total) = 0.20666E-03 rms(broyden)= 0.20635E-03
rms(prec ) = 0.28609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
7.7533 4.6588 2.6647 2.6647 1.8485 1.7260 1.0110 1.0110 1.1768 1.1768
1.0971 1.0971 0.9458 0.9458 0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.26973625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75180843
PAW double counting = 5884.01168577 -5822.55022273
entropy T*S EENTRO = 0.01528278
eigenvalues EBANDS = -566.15715088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33532072 eV
energy without entropy = -91.35060351 energy(sigma->0) = -91.34041499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2463443E-04 (-0.3781637E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0580166 magnetization
Broyden mixing:
rms(total) = 0.15510E-03 rms(broyden)= 0.15501E-03
rms(prec ) = 0.20014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0573
7.9090 4.9409 2.9814 2.7087 2.1594 1.8582 1.0108 1.0108 1.1733 1.1733
1.0809 1.0809 0.9482 0.9482 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.25952389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75127944
PAW double counting = 5883.61828644 -5822.15673589
entropy T*S EENTRO = 0.01527998
eigenvalues EBANDS = -566.16694360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33534536 eV
energy without entropy = -91.35062534 energy(sigma->0) = -91.34043869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4369989E-05 (-0.1129823E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0580166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.22786096
-Hartree energ DENC = -3045.25944931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75124697
PAW double counting = 5883.51730969 -5822.05572484
entropy T*S EENTRO = 0.01528029
eigenvalues EBANDS = -566.16702468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33534973 eV
energy without entropy = -91.35063002 energy(sigma->0) = -91.34044316
--------------------------------------------------------------------------------------------------------
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 -79.7035 2 -79.7444 3 -79.6905 4 -79.7010 5 -93.1415
6 -93.1397 7 -93.0867 8 -93.2138 9 -39.6982 10 -39.6900
11 -39.6922 12 -39.6434 13 -39.6125 14 -39.5995 15 -40.2949
16 -39.7774 17 -39.7429 18 -40.3049
E-fermi : -5.7310 XC(G=0): -2.5976 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7947 2.00000
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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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-16.764 20.571 0.054 0.027 -0.004 -0.069 -0.034 0.005
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total augmentation occupancy for first ion, spin component: 1
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0.149 0.139 2.265 -0.027 0.071 0.280 -0.018 0.050
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 74.52882 1261.89659 -259.19967 -79.42321 -62.68345 -724.06970
Hartree 786.14197 1707.24922 551.86545 -58.71360 -40.88915 -469.76045
E(xc) -204.54463 -203.96351 -204.64190 -0.05271 -0.08271 -0.63306
Local -1441.54371 -3528.99766 -878.05915 137.02160 99.85552 1169.62385
n-local 15.11603 14.63460 15.27035 0.03294 0.07618 0.69437
augment 7.61944 6.94468 7.87205 0.04050 0.06553 0.77483
Kinetic 751.71130 732.29883 755.96756 0.78860 3.18987 23.54837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4377059 -2.4041958 -3.3922595 -0.3058927 -0.4682118 0.1782096
in kB -5.5078145 -3.8519480 -5.4350012 -0.4900943 -0.7501583 0.2855234
external PRESSURE = -4.9315879 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 0.189E+03 0.593E+02 0.370E+02 -.207E+03 -.680E+02 -.118E+01 0.175E+02 0.861E+01 0.108E-03 0.642E-04 0.155E-03
-.117E+03 -.411E+02 0.166E+03 0.119E+03 0.422E+02 -.185E+03 -.164E+01 -.910E+00 0.184E+02 0.156E-03 0.164E-03 -.391E-03
0.700E+02 0.542E+02 -.189E+03 -.647E+02 -.592E+02 0.208E+03 -.528E+01 0.470E+01 -.184E+02 -.275E-04 -.979E-04 0.670E-03
0.947E+02 -.158E+03 0.238E+02 -.107E+03 0.170E+03 -.334E+02 0.129E+02 -.110E+02 0.912E+01 -.751E-05 0.277E-03 0.103E-04
0.114E+03 0.140E+03 -.270E+02 -.117E+03 -.142E+03 0.271E+02 0.227E+01 0.251E+01 0.742E-01 -.577E-03 0.432E-03 0.785E-03
-.168E+03 0.777E+02 0.405E+02 0.172E+03 -.786E+02 -.404E+02 -.347E+01 0.746E+00 0.834E-02 0.443E-03 0.630E-03 -.265E-03
0.112E+03 -.879E+02 -.131E+03 -.114E+03 0.895E+02 0.133E+03 0.146E+01 -.157E+01 -.182E+01 0.171E-03 -.447E-03 0.633E-04
-.793E+02 -.151E+03 0.566E+02 0.813E+02 0.154E+03 -.575E+02 -.247E+01 -.311E+01 0.121E+01 -.391E-04 -.205E-03 -.501E-04
0.800E+01 0.400E+02 -.333E+02 -.789E+01 -.425E+02 0.354E+02 -.119E+00 0.244E+01 -.211E+01 -.471E-04 -.191E-04 0.562E-04
0.460E+02 0.168E+02 0.246E+02 -.485E+02 -.170E+02 -.265E+02 0.252E+01 0.164E+00 0.192E+01 -.546E-04 0.197E-05 0.379E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.269E+02 -.421E+02 -.121E+01 0.148E+01 0.261E+01 0.408E-04 0.707E-05 -.507E-04
-.461E+02 0.681E+01 -.280E+02 0.482E+02 -.667E+01 0.304E+02 -.212E+01 -.199E+00 -.232E+01 0.499E-04 0.343E-04 0.261E-04
0.514E+02 -.141E+02 -.908E+01 -.544E+02 0.146E+02 0.881E+01 0.312E+01 -.463E+00 0.239E+00 -.175E-05 -.189E-04 0.449E-04
-.464E+01 -.247E+02 -.485E+02 0.577E+01 0.259E+02 0.511E+02 -.112E+01 -.127E+01 -.267E+01 0.110E-05 -.765E-05 0.249E-04
0.542E+01 -.122E+02 0.287E+02 -.453E+01 0.137E+02 -.326E+02 -.102E+01 -.160E+01 0.443E+01 0.241E-04 -.108E-04 0.365E-04
0.235E+00 -.318E+02 0.433E+02 -.911E+00 0.336E+02 -.461E+02 0.627E+00 -.169E+01 0.273E+01 0.140E-04 0.124E-04 -.156E-04
-.396E+02 -.319E+02 -.195E+02 0.418E+02 0.333E+02 0.213E+02 -.217E+01 -.140E+01 -.182E+01 -.217E-04 0.277E-05 -.196E-05
0.159E+02 -.439E+01 -.127E+02 -.168E+02 0.295E+01 0.166E+02 0.105E+01 0.164E+01 -.442E+01 0.356E-04 0.749E-05 -.977E-06
-----------------------------------------------------------------------------------------------
-.219E+01 -.803E+01 -.158E+02 0.107E-13 0.671E-13 -.533E-13 0.217E+01 0.801E+01 0.158E+02 0.268E-03 0.826E-03 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71852 2.12148 4.94340 0.155758 0.046350 -0.073553
5.59646 4.51156 4.02077 -0.037758 0.167738 -0.009025
3.29598 3.55590 6.74571 0.008953 -0.255906 -0.086030
3.66994 5.85667 5.38764 0.535490 0.162310 -0.495588
3.36157 2.16055 5.86163 -0.068657 0.177166 0.178565
6.02711 2.98919 4.45004 0.017475 -0.130928 0.032887
2.96528 5.16217 6.68821 -0.206457 0.043723 0.293351
5.07499 5.99344 4.50630 -0.383856 -0.175357 0.275518
3.41182 1.03716 6.82678 -0.015084 -0.056722 0.014437
2.17734 2.08670 4.96233 -0.005207 -0.018147 -0.006144
6.58414 2.31101 3.25475 -0.000840 -0.002055 -0.014622
7.02471 3.08107 5.55382 -0.013943 -0.052307 0.029291
1.49446 5.37799 6.57228 0.055385 -0.019290 -0.033432
3.49609 5.76320 7.94534 0.012839 -0.023040 -0.051227
3.23675 8.78265 4.12258 -0.126543 -0.125008 0.499360
4.79052 6.76191 3.27715 -0.048178 0.074279 -0.033128
6.10279 6.64767 5.36486 0.023524 -0.023813 -0.018030
3.07241 8.52486 4.82699 0.097099 0.211004 -0.502631
-----------------------------------------------------------------------------------
total drift: -0.014785 -0.020272 -0.010866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3353497283 eV
energy without entropy= -91.3506300204 energy(sigma->0) = -91.34044316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
3 1.237 2.970 0.005 4.212
4 1.236 2.970 0.005 4.211
5 0.673 0.956 0.304 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.961 0.312 1.946
8 0.672 0.948 0.297 1.917
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 0.153
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 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.496
User time (sec): 157.677
System time (sec): 0.820
Elapsed time (sec): 158.665
Maximum memory used (kb): 889944.
Average memory used (kb): N/A
Minor page faults: 173035
Major page faults: 0
Voluntary context switches: 2587