iterations/neb0_image05_iter50_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 22:48:19
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 0.470 0.224 0.482- 6 1.64 5 1.64
2 0.526 0.476 0.410- 6 1.64 8 1.66
3 0.334 0.365 0.666- 7 1.63 5 1.66
4 0.350 0.605 0.558- 18 1.06 7 1.68 8 2.02
5 0.332 0.229 0.570- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.590 0.329 0.442- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.287 0.520 0.689- 14 1.51 13 1.51 3 1.63 4 1.68
8 0.503 0.640 0.431- 16 1.47 17 1.48 15 1.64 2 1.66 4 2.02
9 0.331 0.116 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.655 0.265 0.325- 6 1.48
12 0.690 0.338 0.552- 6 1.49
13 0.136 0.534 0.691- 7 1.51
14 0.344 0.569 0.820- 7 1.51
15 0.393 0.760 0.422- 8 1.64
16 0.531 0.683 0.293- 8 1.47
17 0.596 0.692 0.533- 8 1.48
18 0.330 0.694 0.504- 4 1.06
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)
0.470399380 0.224335770 0.481553980
0.526443660 0.476380500 0.409722470
0.333938280 0.365379820 0.665550300
0.349624870 0.605149070 0.558328690
0.332067980 0.229433150 0.569940950
0.590444090 0.328780580 0.441696730
0.286590680 0.519587780 0.688988200
0.502797450 0.639825660 0.430630400
0.330535390 0.116298120 0.664982630
0.212772830 0.232850020 0.480596170
0.655125990 0.264886600 0.324990160
0.689581520 0.338142840 0.552127850
0.136052500 0.533796550 0.690846170
0.343715200 0.568785310 0.819671280
0.392517680 0.760448830 0.421819190
0.531140310 0.682827060 0.292685910
0.596416120 0.691939420 0.532823390
0.329922220 0.693670880 0.504103510
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)
0.47039938 0.22433577 0.48155398
0.52644366 0.47638050 0.40972247
0.33393828 0.36537982 0.66555030
0.34962487 0.60514907 0.55832869
0.33206798 0.22943315 0.56994095
0.59044409 0.32878058 0.44169673
0.28659068 0.51958778 0.68898820
0.50279745 0.63982566 0.43063040
0.33053539 0.11629812 0.66498263
0.21277283 0.23285002 0.48059617
0.65512599 0.26488660 0.32499016
0.68958152 0.33814284 0.55212785
0.13605250 0.53379655 0.69084617
0.34371520 0.56878531 0.81967128
0.39251768 0.76044883 0.42181919
0.53114031 0.68282706 0.29268591
0.59641612 0.69193942 0.53282339
0.32992222 0.69367088 0.50410351
position of ions in cartesian coordinates (Angst):
4.70399380 2.24335770 4.81553980
5.26443660 4.76380500 4.09722470
3.33938280 3.65379820 6.65550300
3.49624870 6.05149070 5.58328690
3.32067980 2.29433150 5.69940950
5.90444090 3.28780580 4.41696730
2.86590680 5.19587780 6.88988200
5.02797450 6.39825660 4.30630400
3.30535390 1.16298120 6.64982630
2.12772830 2.32850020 4.80596170
6.55125990 2.64886600 3.24990160
6.89581520 3.38142840 5.52127850
1.36052500 5.33796550 6.90846170
3.43715200 5.68785310 8.19671280
3.92517680 7.60448830 4.21819190
5.31140310 6.82827060 2.92685910
5.96416120 6.91939420 5.32823390
3.29922220 6.93670880 5.04103510
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3731454E+03 (-0.1431158E+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 = 1139.29059027
-Hartree energ DENC = -2931.69405337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69752569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00963723
eigenvalues EBANDS = -267.88312157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.14539625 eV
energy without entropy = 373.13575902 energy(sigma->0) = 373.14218384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689570E+03 (-0.3570394E+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 = 1139.29059027
-Hartree energ DENC = -2931.69405337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69752569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329143
eigenvalues EBANDS = -636.83375599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.18841602 eV
energy without entropy = 4.18512460 energy(sigma->0) = 4.18731888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9789941E+02 (-0.9755370E+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 = 1139.29059027
-Hartree energ DENC = -2931.69405337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69752569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01191738
eigenvalues EBANDS = -734.74179142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.71099345 eV
energy without entropy = -93.72291083 energy(sigma->0) = -93.71496591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4719244E+01 (-0.4705335E+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 = 1139.29059027
-Hartree energ DENC = -2931.69405337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69752569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159892
eigenvalues EBANDS = -739.46071657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.43023707 eV
energy without entropy = -98.44183599 energy(sigma->0) = -98.43410337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1007807E+00 (-0.1007418E+00)
number of electron 49.9999943 magnetization
augmentation part 2.6656768 magnetization
Broyden mixing:
rms(total) = 0.21866E+01 rms(broyden)= 0.21857E+01
rms(prec ) = 0.26848E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -2931.69405337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69752569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159866
eigenvalues EBANDS = -739.56149698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.53101772 eV
energy without entropy = -98.54261639 energy(sigma->0) = -98.53488395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8252254E+01 (-0.2883644E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1145480 magnetization
Broyden mixing:
rms(total) = 0.11260E+01 rms(broyden)= 0.11256E+01
rms(prec ) = 0.12622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3030.95903872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18942363
PAW double counting = 3069.57066393 -3007.90312452
entropy T*S EENTRO = 0.01164333
eigenvalues EBANDS = -637.11407278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27876366 eV
energy without entropy = -90.29040699 energy(sigma->0) = -90.28264477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8459249E+00 (-0.1741099E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0281238 magnetization
Broyden mixing:
rms(total) = 0.46540E+00 rms(broyden)= 0.46534E+00
rms(prec ) = 0.57259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1266 1.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3056.66628957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23448071
PAW double counting = 4628.27518812 -4566.71490371
entropy T*S EENTRO = 0.01161893
eigenvalues EBANDS = -612.49867473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43283878 eV
energy without entropy = -89.44445771 energy(sigma->0) = -89.43671176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3784336E+00 (-0.5973492E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0497804 magnetization
Broyden mixing:
rms(total) = 0.15785E+00 rms(broyden)= 0.15784E+00
rms(prec ) = 0.22113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1672 1.0981 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3071.82552694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45168462
PAW double counting = 5309.21433136 -5247.65155734
entropy T*S EENTRO = 0.01161541
eigenvalues EBANDS = -598.18069377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05440519 eV
energy without entropy = -89.06602061 energy(sigma->0) = -89.05827700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8630553E-01 (-0.1285723E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0512784 magnetization
Broyden mixing:
rms(total) = 0.43558E-01 rms(broyden)= 0.43536E-01
rms(prec ) = 0.90036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.3409 1.1015 1.1015 1.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3087.54971593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41388031
PAW double counting = 5585.98629397 -5524.47399982
entropy T*S EENTRO = 0.01161741
eigenvalues EBANDS = -583.28191708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96809966 eV
energy without entropy = -88.97971708 energy(sigma->0) = -88.97197213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1073412E-01 (-0.3656322E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0415922 magnetization
Broyden mixing:
rms(total) = 0.30243E-01 rms(broyden)= 0.30231E-01
rms(prec ) = 0.57945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5911
2.3894 2.3894 0.9259 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3095.88097084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75101131
PAW double counting = 5620.75036071 -5559.24940078
entropy T*S EENTRO = 0.01161839
eigenvalues EBANDS = -575.26572580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95736554 eV
energy without entropy = -88.96898393 energy(sigma->0) = -88.96123833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2253578E-02 (-0.8824161E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0459070 magnetization
Broyden mixing:
rms(total) = 0.12284E-01 rms(broyden)= 0.12279E-01
rms(prec ) = 0.31841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
2.6983 2.2023 0.9888 1.1575 1.1456 1.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3098.70581952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74765899
PAW double counting = 5558.28753953 -5496.74782803
entropy T*S EENTRO = 0.01161825
eigenvalues EBANDS = -572.47852981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95961912 eV
energy without entropy = -88.97123737 energy(sigma->0) = -88.96349187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2433432E-02 (-0.2233726E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0452234 magnetization
Broyden mixing:
rms(total) = 0.96759E-02 rms(broyden)= 0.96747E-02
rms(prec ) = 0.21948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
2.9924 2.6324 1.4486 0.9448 1.2598 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3101.21137118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82654419
PAW double counting = 5563.96112727 -5502.41819411
entropy T*S EENTRO = 0.01161836
eigenvalues EBANDS = -570.05751856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96205255 eV
energy without entropy = -88.97367091 energy(sigma->0) = -88.96592534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5268971E-02 (-0.1752470E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0463822 magnetization
Broyden mixing:
rms(total) = 0.72681E-02 rms(broyden)= 0.72661E-02
rms(prec ) = 0.12747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
3.6079 2.3269 2.3269 0.9271 1.1059 1.1059 1.0887 1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3102.77165142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82085673
PAW double counting = 5548.66030808 -5487.10625930
entropy T*S EENTRO = 0.01161812
eigenvalues EBANDS = -568.50793520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96732152 eV
energy without entropy = -88.97893963 energy(sigma->0) = -88.97119422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2520789E-02 (-0.7372691E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0448031 magnetization
Broyden mixing:
rms(total) = 0.32430E-02 rms(broyden)= 0.32408E-02
rms(prec ) = 0.70418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
4.6189 2.5077 2.3300 1.1594 1.1594 1.1599 1.1599 0.9910 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3103.77037367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85140054
PAW double counting = 5559.16664747 -5497.61657100
entropy T*S EENTRO = 0.01161831
eigenvalues EBANDS = -567.53830543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96984231 eV
energy without entropy = -88.98146061 energy(sigma->0) = -88.97371508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2693992E-02 (-0.5173552E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0443244 magnetization
Broyden mixing:
rms(total) = 0.31610E-02 rms(broyden)= 0.31589E-02
rms(prec ) = 0.50708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
5.4456 2.6199 2.2621 1.5251 0.9582 0.9582 1.1046 1.1046 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.06346803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84734512
PAW double counting = 5559.03917928 -5497.48964778
entropy T*S EENTRO = 0.01161844
eigenvalues EBANDS = -567.24330480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97253630 eV
energy without entropy = -88.98415474 energy(sigma->0) = -88.97640911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1195755E-02 (-0.1251174E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0447449 magnetization
Broyden mixing:
rms(total) = 0.14427E-02 rms(broyden)= 0.14422E-02
rms(prec ) = 0.27736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
6.3193 2.8384 2.4958 1.9692 1.1159 1.1159 0.9227 1.1243 1.1243 1.1086
1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.03937469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84014744
PAW double counting = 5558.49244131 -5496.94231024
entropy T*S EENTRO = 0.01161836
eigenvalues EBANDS = -567.26199569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97373205 eV
energy without entropy = -88.98535041 energy(sigma->0) = -88.97760484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1113432E-02 (-0.1676142E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0450150 magnetization
Broyden mixing:
rms(total) = 0.15105E-02 rms(broyden)= 0.15098E-02
rms(prec ) = 0.20967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
6.8621 3.3753 2.5302 2.0588 1.4028 1.0532 1.0532 1.1247 1.1247 0.9113
0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.02502079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83562037
PAW double counting = 5558.63974103 -5497.08935361
entropy T*S EENTRO = 0.01161834
eigenvalues EBANDS = -567.27319230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97484549 eV
energy without entropy = -88.98646382 energy(sigma->0) = -88.97871827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2351846E-03 (-0.3011584E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0449814 magnetization
Broyden mixing:
rms(total) = 0.97292E-03 rms(broyden)= 0.97257E-03
rms(prec ) = 0.13300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.0833 3.4865 2.4732 2.2500 1.1371 1.1371 1.1806 0.9358 0.9358 1.1570
1.1570 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.01527961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83488571
PAW double counting = 5558.39308671 -5496.84264878
entropy T*S EENTRO = 0.01161838
eigenvalues EBANDS = -567.28248455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97508067 eV
energy without entropy = -88.98669905 energy(sigma->0) = -88.97895346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1634483E-03 (-0.5882706E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0448805 magnetization
Broyden mixing:
rms(total) = 0.11135E-02 rms(broyden)= 0.11127E-02
rms(prec ) = 0.14499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8862
7.0178 3.5570 2.4636 2.4636 1.0776 1.0776 1.4487 1.2126 1.2126 1.1257
1.1257 0.9308 0.9308 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.00279669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83429420
PAW double counting = 5558.19771026 -5496.64719762
entropy T*S EENTRO = 0.01161837
eigenvalues EBANDS = -567.29461410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97524412 eV
energy without entropy = -88.98686249 energy(sigma->0) = -88.97911691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.6922947E-04 (-0.1107807E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0448337 magnetization
Broyden mixing:
rms(total) = 0.84242E-03 rms(broyden)= 0.84233E-03
rms(prec ) = 0.10750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9689
7.5364 4.2355 2.8032 2.4741 1.9740 1.3404 1.1223 1.1223 0.9949 0.9949
0.9031 1.0518 1.0518 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.00133654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83455515
PAW double counting = 5558.30461590 -5496.75416745
entropy T*S EENTRO = 0.01161835
eigenvalues EBANDS = -567.29634023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97531335 eV
energy without entropy = -88.98693170 energy(sigma->0) = -88.97918613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3227072E-04 (-0.9554472E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0447945 magnetization
Broyden mixing:
rms(total) = 0.34693E-03 rms(broyden)= 0.34669E-03
rms(prec ) = 0.44747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.7748 4.6246 2.6756 2.6756 1.9018 1.5717 1.0385 1.0385 1.0883 1.0883
1.1047 1.1047 0.9356 0.9356 0.9071 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.00905557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83523590
PAW double counting = 5558.48875872 -5496.93834240
entropy T*S EENTRO = 0.01161837
eigenvalues EBANDS = -567.28930211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97534562 eV
energy without entropy = -88.98696399 energy(sigma->0) = -88.97921841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.9943555E-05 (-0.4257182E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0447945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.29059027
-Hartree energ DENC = -3104.00264012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83482040
PAW double counting = 5558.25563764 -5496.70515619
entropy T*S EENTRO = 0.01161837
eigenvalues EBANDS = -567.29537714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97535556 eV
energy without entropy = -88.98697393 energy(sigma->0) = -88.97922835
--------------------------------------------------------------------------------------------------------
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 -79.5969 2 -79.3500 3 -79.8592 4 -80.4267 5 -93.2257
6 -92.9226 7 -93.5519 8 -92.9909 9 -39.7717 10 -39.8366
11 -39.4787 12 -39.4836 13 -39.9473 14 -39.8930 15 -39.2138
16 -38.9402 17 -39.5379 18 -43.3027
E-fermi : -5.0730 XC(G=0): -2.5852 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7419 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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--------------------------------------------------------------------------------------------------------
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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-16.739 20.538 0.065 0.031 -0.013 -0.082 -0.039 0.016
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-0.024 0.031 0.012 -10.232 0.058 -0.016 12.636 -0.077
0.010 -0.013 -0.041 0.058 -10.320 0.055 -0.077 12.754
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total augmentation occupancy for first ion, spin component: 1
3.009 0.571 0.181 0.080 -0.031 0.073 0.033 -0.013
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0.181 0.166 2.291 -0.028 0.079 0.295 -0.017 0.056
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-0.013 -0.006 0.056 -0.080 0.401 0.016 -0.022 0.074
------------------------ 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 -17.15348 1325.90608 -169.46418 -84.92520 -92.62782 -708.11620
Hartree 736.94618 1719.61303 647.44284 -52.13480 -54.48873 -488.09663
E(xc) -204.30824 -203.42945 -204.47513 -0.04044 -0.33782 -0.68052
Local -1303.05984 -3594.54415 -1070.62243 132.83567 139.46621 1180.24111
n-local 13.51131 14.73549 16.02782 -1.82075 1.27688 1.65409
augment 7.90208 6.39303 7.88550 0.53556 0.22891 0.40985
Kinetic 755.94545 720.63463 763.18566 6.84961 5.64361 13.14711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6834835 -3.1582854 -2.4868647 1.2996517 -0.8387690 -1.4411920
in kB -4.2994165 -5.0601333 -3.9843982 2.0822724 -1.3438567 -2.3090451
external PRESSURE = -4.4479827 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
-----------------------------------------------------------------------------------------------
-.450E+02 0.207E+03 0.714E+02 0.490E+02 -.228E+03 -.812E+02 -.449E+01 0.207E+02 0.100E+02 0.236E-03 -.679E-03 -.547E-03
-.831E+02 -.327E+02 0.151E+03 0.761E+02 0.321E+02 -.162E+03 0.709E+01 0.287E+00 0.113E+02 -.107E-03 0.406E-05 -.538E-03
0.536E+02 0.700E+02 -.178E+03 -.432E+02 -.764E+02 0.192E+03 -.105E+02 0.632E+01 -.134E+02 0.145E-03 -.399E-03 0.517E-03
0.827E+02 -.127E+03 -.260E+02 -.741E+02 0.119E+03 0.221E+02 -.895E+01 0.764E+01 0.415E+01 0.918E-04 0.430E-03 -.313E-03
0.123E+03 0.143E+03 -.130E+02 -.124E+03 -.146E+03 0.133E+02 0.204E+01 0.281E+01 0.259E-01 0.196E-03 -.221E-04 -.297E-04
-.178E+03 0.588E+02 0.451E+02 0.181E+03 -.603E+02 -.449E+02 -.340E+01 0.178E+01 -.294E+00 -.412E-04 -.461E-03 -.139E-03
0.111E+03 -.770E+02 -.148E+03 -.113E+03 0.767E+02 0.151E+03 0.196E+01 0.413E+00 -.295E+01 0.167E-03 -.283E-04 -.156E-03
-.579E+02 -.147E+03 0.604E+02 0.675E+02 0.152E+03 -.650E+02 -.942E+01 -.548E+01 0.438E+01 -.102E-03 0.335E-03 -.117E-03
0.105E+02 0.416E+02 -.307E+02 -.105E+02 -.443E+02 0.328E+02 0.958E-02 0.246E+01 -.212E+01 -.240E-04 -.124E-03 0.428E-04
0.464E+02 0.157E+02 0.260E+02 -.488E+02 -.157E+02 -.279E+02 0.253E+01 -.668E-01 0.190E+01 -.111E-03 -.335E-04 -.690E-04
-.333E+02 0.227E+02 0.391E+02 0.347E+02 -.239E+02 -.419E+02 -.141E+01 0.145E+01 0.252E+01 0.909E-04 -.128E-03 -.121E-03
-.472E+02 0.547E+01 -.276E+02 0.493E+02 -.520E+01 0.300E+02 -.212E+01 -.174E+00 -.232E+01 0.121E-03 -.332E-04 0.416E-04
0.502E+02 -.104E+02 -.143E+02 -.529E+02 0.106E+02 0.143E+02 0.304E+01 -.270E+00 -.748E-01 -.152E-03 -.140E-04 0.444E-04
-.551E+01 -.198E+02 -.487E+02 0.662E+01 0.206E+02 0.510E+02 -.116E+01 -.992E+00 -.270E+01 0.484E-04 0.581E-04 0.153E-03
0.120E+02 -.447E+02 0.240E+02 -.128E+02 0.466E+02 -.247E+02 0.777E+00 -.203E+01 0.805E+00 0.315E-04 0.112E-03 -.311E-04
-.134E+02 -.259E+02 0.449E+02 0.145E+02 0.268E+02 -.483E+02 -.512E+00 -.979E+00 0.295E+01 0.621E-04 0.118E-03 -.862E-04
-.396E+02 -.302E+02 -.219E+02 0.417E+02 0.314E+02 0.241E+02 -.200E+01 -.114E+01 -.219E+01 0.162E-04 0.102E-03 -.188E-04
0.390E+02 -.789E+02 0.324E+02 -.407E+02 0.831E+02 -.343E+02 0.136E+01 -.425E+01 0.240E+01 0.329E-04 -.167E-03 0.159E-03
-----------------------------------------------------------------------------------------------
0.252E+02 -.285E+02 -.144E+02 0.213E-13 -.171E-12 0.497E-13 -.252E+02 0.285E+02 0.144E+02 0.700E-03 -.928E-03 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70399 2.24336 4.81554 -0.482901 -0.217337 0.231492
5.26444 4.76380 4.09722 0.054481 -0.313618 0.076368
3.33938 3.65380 6.65550 -0.165732 -0.160604 0.008125
3.49625 6.05149 5.58329 -0.348469 -0.214333 0.264834
3.32068 2.29433 5.69941 0.193739 0.331729 0.252090
5.90444 3.28781 4.41697 0.046870 0.258541 -0.094135
2.86591 5.19588 6.88988 -0.161642 0.079920 0.144954
5.02797 6.39826 4.30630 0.167219 0.381453 -0.282136
3.30535 1.16298 6.64983 -0.039141 -0.203719 -0.040659
2.12773 2.32850 4.80596 0.050317 -0.021730 -0.002450
6.55126 2.64887 3.24990 0.039181 0.187009 -0.247438
6.89582 3.38143 5.52128 -0.009887 0.097069 0.134005
1.36052 5.33797 6.90846 0.386755 -0.002155 -0.134676
3.43715 5.68785 8.19671 -0.045064 -0.104310 -0.411999
3.92518 7.60449 4.21819 -0.037001 -0.109994 0.043955
5.31140 6.82827 2.92686 0.530889 -0.068013 -0.481908
5.96416 6.91939 5.32823 0.098581 0.080850 -0.006082
3.29922 6.93671 5.04104 -0.278196 -0.000757 0.545662
-----------------------------------------------------------------------------------
total drift: -0.004276 -0.004584 -0.001618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9753555637 eV
energy without entropy= -88.9869739299 energy(sigma->0) = -88.97922835
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.970 0.006 4.215
2 1.233 2.974 0.004 4.211
3 1.235 2.974 0.005 4.214
4 1.247 2.951 0.007 4.204
5 0.674 0.952 0.298 1.923
6 0.671 0.961 0.311 1.943
7 0.672 0.938 0.285 1.896
8 0.661 0.908 0.245 1.814
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.149 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.155 0.001 0.000 0.156
17 0.152 0.001 0.000 0.153
18 0.125 0.006 0.000 0.131
--------------------------------------------------
tot 9.12 15.64 1.16 25.92
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): 158.230
User time (sec): 157.422
System time (sec): 0.808
Elapsed time (sec): 158.319
Maximum memory used (kb): 886856.
Average memory used (kb): N/A
Minor page faults: 147677
Major page faults: 0
Voluntary context switches: 2298