iterations/neb0_image01_iter256_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:27:14
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.64
3 0.322 0.370 0.683- 7 1.64 5 1.64
4 0.272 0.632 0.622- 18 0.97 7 1.66
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.332 0.120 0.644- 5 1.48
10 0.209 0.258 0.483- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.747- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.407 0.681 0.306- 8 1.49
16 0.650 0.706 0.281- 8 1.49
17 0.552 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462493800 0.259631930 0.479716510
0.554824160 0.477998120 0.349599880
0.321596790 0.369572370 0.683365160
0.271818240 0.632448160 0.621917150
0.327291690 0.249180590 0.571721110
0.595488600 0.338770880 0.426286410
0.254007370 0.510833700 0.733028560
0.540361050 0.641467840 0.358703490
0.332025610 0.119602450 0.643992710
0.208505440 0.258096970 0.482656230
0.662508200 0.251491700 0.326918840
0.682760940 0.371786590 0.542337300
0.107351300 0.494232320 0.746619360
0.320965420 0.547154310 0.860700330
0.407148310 0.681487160 0.305540460
0.649798580 0.705729260 0.280838600
0.552398400 0.687147250 0.501126370
0.358742010 0.675886120 0.615989410
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)
0.46249380 0.25963193 0.47971651
0.55482416 0.47799812 0.34959988
0.32159679 0.36957237 0.68336516
0.27181824 0.63244816 0.62191715
0.32729169 0.24918059 0.57172111
0.59548860 0.33877088 0.42628641
0.25400737 0.51083370 0.73302856
0.54036105 0.64146784 0.35870349
0.33202561 0.11960245 0.64399271
0.20850544 0.25809697 0.48265623
0.66250820 0.25149170 0.32691884
0.68276094 0.37178659 0.54233730
0.10735130 0.49423232 0.74661936
0.32096542 0.54715431 0.86070033
0.40714831 0.68148716 0.30554046
0.64979858 0.70572926 0.28083860
0.55239840 0.68714725 0.50112637
0.35874201 0.67588612 0.61598941
position of ions in cartesian coordinates (Angst):
4.62493800 2.59631930 4.79716510
5.54824160 4.77998120 3.49599880
3.21596790 3.69572370 6.83365160
2.71818240 6.32448160 6.21917150
3.27291690 2.49180590 5.71721110
5.95488600 3.38770880 4.26286410
2.54007370 5.10833700 7.33028560
5.40361050 6.41467840 3.58703490
3.32025610 1.19602450 6.43992710
2.08505440 2.58096970 4.82656230
6.62508200 2.51491700 3.26918840
6.82760940 3.71786590 5.42337300
1.07351300 4.94232320 7.46619360
3.20965420 5.47154310 8.60700330
4.07148310 6.81487160 3.05540460
6.49798580 7.05729260 2.80838600
5.52398400 6.87147250 5.01126370
3.58742010 6.75886120 6.15989410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (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) : 0.3628783E+03 (-0.1433194E+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 = 838.04769894
-Hartree energ DENC = -2632.27674613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86341921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00991862
eigenvalues EBANDS = -275.49085587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.87825276 eV
energy without entropy = 362.86833414 energy(sigma->0) = 362.87494655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3597210E+03 (-0.3460536E+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 = 838.04769894
-Hartree energ DENC = -2632.27674613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86341921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00159115
eigenvalues EBANDS = -635.20355213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15722904 eV
energy without entropy = 3.15563788 energy(sigma->0) = 3.15669865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9874321E+02 (-0.9839283E+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 = 838.04769894
-Hartree energ DENC = -2632.27674613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86341921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02190993
eigenvalues EBANDS = -733.96707675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58597681 eV
energy without entropy = -95.60788674 energy(sigma->0) = -95.59328012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4662061E+01 (-0.4649609E+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 = 838.04769894
-Hartree energ DENC = -2632.27674613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86341921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03112711
eigenvalues EBANDS = -738.63835450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24803738 eV
energy without entropy = -100.27916449 energy(sigma->0) = -100.25841309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9121155E-01 (-0.9117404E-01)
number of electron 50.0000137 magnetization
augmentation part 2.6709262 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2632.27674613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86341921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03070052
eigenvalues EBANDS = -738.72913947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33924894 eV
energy without entropy = -100.36994946 energy(sigma->0) = -100.34948244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8634582E+01 (-0.3092080E+01)
number of electron 50.0000116 magnetization
augmentation part 2.1079763 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2735.34633681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63788646
PAW double counting = 3108.81879097 -3047.23394364
entropy T*S EENTRO = 0.02180333
eigenvalues EBANDS = -632.28571742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70466697 eV
energy without entropy = -91.72647030 energy(sigma->0) = -91.71193475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8114398E+00 (-0.1834136E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0208324 magnetization
Broyden mixing:
rms(total) = 0.48470E+00 rms(broyden)= 0.48463E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1413 1.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2761.52567079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73139615
PAW double counting = 4740.30278748 -4678.82812480
entropy T*S EENTRO = 0.01986287
eigenvalues EBANDS = -607.27632821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89322717 eV
energy without entropy = -90.91309003 energy(sigma->0) = -90.89984812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3791601E+00 (-0.5570519E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0443007 magnetization
Broyden mixing:
rms(total) = 0.16778E+00 rms(broyden)= 0.16776E+00
rms(prec ) = 0.22739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2053 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2776.39513611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96977500
PAW double counting = 5457.96798262 -5396.49418439
entropy T*S EENTRO = 0.01882239
eigenvalues EBANDS = -593.26417667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51406703 eV
energy without entropy = -90.53288942 energy(sigma->0) = -90.52034116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8359914E-01 (-0.1348461E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0474992 magnetization
Broyden mixing:
rms(total) = 0.42480E-01 rms(broyden)= 0.42457E-01
rms(prec ) = 0.83918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
2.3856 1.1089 1.1089 1.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2792.31745862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00275280
PAW double counting = 5769.15479257 -5707.73697615
entropy T*S EENTRO = 0.01829521
eigenvalues EBANDS = -578.23472383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43046789 eV
energy without entropy = -90.44876310 energy(sigma->0) = -90.43656629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4808920E-02 (-0.4604848E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0363783 magnetization
Broyden mixing:
rms(total) = 0.31798E-01 rms(broyden)= 0.31785E-01
rms(prec ) = 0.53494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.2943 2.2943 0.9127 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2801.07574786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37582438
PAW double counting = 5807.50339887 -5746.09974880
entropy T*S EENTRO = 0.01802541
eigenvalues EBANDS = -569.83026108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42565897 eV
energy without entropy = -90.44368437 energy(sigma->0) = -90.43166744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3904728E-02 (-0.6602170E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0388768 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13430E-01
rms(prec ) = 0.31629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.6736 1.9618 1.0332 1.1673 1.2311 1.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2801.91463325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31969919
PAW double counting = 5753.75092269 -5692.31365610
entropy T*S EENTRO = 0.01771505
eigenvalues EBANDS = -568.97246141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42956369 eV
energy without entropy = -90.44727875 energy(sigma->0) = -90.43546871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3623025E-02 (-0.7042655E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0435998 magnetization
Broyden mixing:
rms(total) = 0.13210E-01 rms(broyden)= 0.13199E-01
rms(prec ) = 0.23124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.6066 2.6066 0.9545 1.1232 1.1232 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2804.24197428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38732633
PAW double counting = 5751.52075910 -5690.07061319
entropy T*S EENTRO = 0.01732839
eigenvalues EBANDS = -566.72886320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43318672 eV
energy without entropy = -90.45051511 energy(sigma->0) = -90.43896285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.2538569E-02 (-0.1618025E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0418359 magnetization
Broyden mixing:
rms(total) = 0.73833E-02 rms(broyden)= 0.73818E-02
rms(prec ) = 0.14438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
3.3035 2.5879 1.9880 0.9249 1.0881 1.0881 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2805.15813037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37997558
PAW double counting = 5734.99203441 -5673.54089862
entropy T*S EENTRO = 0.01736334
eigenvalues EBANDS = -565.80891976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43572529 eV
energy without entropy = -90.45308863 energy(sigma->0) = -90.44151307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3040820E-02 (-0.1293173E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0406177 magnetization
Broyden mixing:
rms(total) = 0.59416E-02 rms(broyden)= 0.59385E-02
rms(prec ) = 0.92473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
4.3885 2.4211 2.4211 1.1417 1.1417 1.0529 0.8946 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2806.53915686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41195953
PAW double counting = 5743.24283801 -5681.79198369
entropy T*S EENTRO = 0.01725086
eigenvalues EBANDS = -564.46252409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43876611 eV
energy without entropy = -90.45601696 energy(sigma->0) = -90.44451639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1941212E-02 (-0.3742965E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0394840 magnetization
Broyden mixing:
rms(total) = 0.48357E-02 rms(broyden)= 0.48346E-02
rms(prec ) = 0.70177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7739
5.1486 2.6320 2.3871 1.4339 1.0715 1.0715 1.0757 1.0757 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.09463283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42857714
PAW double counting = 5748.87687063 -5687.42934109
entropy T*S EENTRO = 0.01714877
eigenvalues EBANDS = -563.92218008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44070732 eV
energy without entropy = -90.45785609 energy(sigma->0) = -90.44642358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1434766E-02 (-0.8160635E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0415120 magnetization
Broyden mixing:
rms(total) = 0.33107E-02 rms(broyden)= 0.33059E-02
rms(prec ) = 0.46535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
6.1000 2.9874 2.5545 1.8672 1.0215 1.0215 1.1315 1.1315 1.0410 0.9332
0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.00048093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41234418
PAW double counting = 5742.83401946 -5681.38180424
entropy T*S EENTRO = 0.01709951
eigenvalues EBANDS = -564.00617020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44214209 eV
energy without entropy = -90.45924159 energy(sigma->0) = -90.44784192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7352319E-03 (-0.1196298E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0415853 magnetization
Broyden mixing:
rms(total) = 0.27615E-02 rms(broyden)= 0.27613E-02
rms(prec ) = 0.34843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
6.6098 3.1873 2.4975 2.2087 1.0437 1.0437 1.1407 1.1407 1.1136 0.9070
0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.03475674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41047399
PAW double counting = 5744.07955465 -5682.62738077
entropy T*S EENTRO = 0.01712828
eigenvalues EBANDS = -563.97074686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44287732 eV
energy without entropy = -90.46000560 energy(sigma->0) = -90.44858674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2950812E-03 (-0.1170304E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0412567 magnetization
Broyden mixing:
rms(total) = 0.94419E-03 rms(broyden)= 0.94196E-03
rms(prec ) = 0.12615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9571
6.9811 3.5795 2.4869 2.4869 1.7480 1.0558 1.0558 1.1499 1.1499 0.9865
0.9865 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.01024469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40851565
PAW double counting = 5745.19995646 -5683.74759186
entropy T*S EENTRO = 0.01713328
eigenvalues EBANDS = -563.99379137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44317240 eV
energy without entropy = -90.46030568 energy(sigma->0) = -90.44888349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1432868E-03 (-0.3357313E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0408501 magnetization
Broyden mixing:
rms(total) = 0.73644E-03 rms(broyden)= 0.73581E-03
rms(prec ) = 0.90651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
7.2997 4.1333 2.7264 2.2086 1.9641 1.0475 1.0475 1.1486 1.1486 1.0842
1.0842 0.9753 0.8431 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.04273544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41118355
PAW double counting = 5747.14905258 -5685.69747721
entropy T*S EENTRO = 0.01712237
eigenvalues EBANDS = -563.96331167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44331569 eV
energy without entropy = -90.46043805 energy(sigma->0) = -90.44902314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3020850E-04 (-0.4758809E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0407921 magnetization
Broyden mixing:
rms(total) = 0.80365E-03 rms(broyden)= 0.80359E-03
rms(prec ) = 0.98398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
7.6106 4.3064 2.5133 2.3264 2.3264 1.6473 1.0645 1.0645 1.1501 1.1501
1.0589 1.0589 0.9045 0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.04654824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41157110
PAW double counting = 5747.11169938 -5685.66024978
entropy T*S EENTRO = 0.01713173
eigenvalues EBANDS = -563.95980021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44334589 eV
energy without entropy = -90.46047763 energy(sigma->0) = -90.44905647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3078194E-04 (-0.6441614E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0408539 magnetization
Broyden mixing:
rms(total) = 0.39275E-03 rms(broyden)= 0.39264E-03
rms(prec ) = 0.50130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
7.6856 4.5366 2.7878 2.7878 2.1185 1.6358 1.0563 1.0563 1.0670 1.0670
1.0632 1.0632 0.9080 0.8286 0.8279 0.8279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.02524149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41055150
PAW double counting = 5745.62954965 -5684.17802055
entropy T*S EENTRO = 0.01713113
eigenvalues EBANDS = -563.98019705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44337668 eV
energy without entropy = -90.46050780 energy(sigma->0) = -90.44908705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5488130E-05 (-0.5211649E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0408539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.04769894
-Hartree energ DENC = -2807.01860250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41017191
PAW double counting = 5745.45031348 -5683.99865748
entropy T*S EENTRO = 0.01712442
eigenvalues EBANDS = -563.98658212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44338216 eV
energy without entropy = -90.46050659 energy(sigma->0) = -90.44909031
--------------------------------------------------------------------------------------------------------
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 -79.7179 2 -79.7227 3 -79.6697 4 -79.5892 5 -93.1182
6 -93.1206 7 -92.9534 8 -92.8658 9 -39.6581 10 -39.6504
11 -39.6690 12 -39.6598 13 -39.6245 14 -39.6142 15 -39.7847
16 -39.7962 17 -39.9218 18 -43.8507
E-fermi : -5.8296 XC(G=0): -2.6574 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -24.0068 2.00000
3 -23.6838 2.00000
4 -23.3689 2.00000
5 -14.1322 2.00000
6 -13.3813 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.769 20.578 0.043 0.024 -0.001 -0.054 -0.030 0.002
-0.034 0.043 -10.248 0.018 -0.041 12.660 -0.024 0.054
-0.019 0.024 0.018 -10.263 0.067 -0.024 12.678 -0.090
0.001 -0.001 -0.041 0.067 -10.348 0.054 -0.090 12.793
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total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.117 0.064 -0.003 0.047 0.026 -0.001
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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 -17.70817 853.94791 1.80593 -30.22985 -86.94592 -596.37090
Hartree 713.63688 1308.86420 784.52589 -41.26676 -48.97660 -425.30775
E(xc) -204.16443 -203.64087 -204.41091 0.09983 -0.08910 -0.34193
Local -1270.27802 -2721.09000 -1379.70033 79.70222 131.49309 1007.77857
n-local 17.22657 16.79193 15.89986 0.34259 -0.34533 -0.18368
augment 6.86409 6.69281 8.13222 -0.57478 0.26841 0.52872
Kinetic 743.93809 728.32815 763.28216 -8.12583 4.48564 13.84523
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9519289 -2.5728040 -2.9321188 -0.0525892 -0.1098154 -0.0517286
in kB -4.7295136 -4.1220882 -4.6977743 -0.0842573 -0.1759437 -0.0828784
external PRESSURE = -4.5164587 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.160E+03 0.557E+02 0.271E+02 -.174E+03 -.634E+02 -.419E+00 0.138E+02 0.772E+01 -.404E-03 -.102E-02 0.238E-03
-.507E+02 -.339E+02 0.143E+03 0.457E+02 0.284E+02 -.160E+03 0.501E+01 0.548E+01 0.173E+02 0.624E-03 0.336E-03 -.115E-02
0.135E+02 0.637E+02 -.142E+03 -.154E+01 -.677E+02 0.154E+03 -.119E+02 0.387E+01 -.125E+02 -.301E-03 -.300E-03 0.369E-03
0.101E+03 -.159E+03 0.349E+02 -.133E+03 0.165E+03 -.539E+02 0.326E+02 -.606E+01 0.190E+02 -.131E-02 0.915E-03 -.543E-04
0.104E+03 0.136E+03 0.159E+01 -.107E+03 -.138E+03 -.188E+01 0.293E+01 0.251E+01 0.318E+00 -.540E-03 -.669E-03 0.202E-03
-.156E+03 0.666E+02 0.157E+02 0.159E+03 -.674E+02 -.151E+02 -.368E+01 0.879E+00 -.589E+00 0.638E-03 -.216E-03 -.413E-04
0.862E+02 -.354E+02 -.141E+03 -.878E+02 0.371E+02 0.143E+03 0.158E+01 -.144E+01 -.248E+01 -.362E-03 0.115E-02 -.344E-03
-.210E+02 -.145E+03 0.396E+02 0.207E+02 0.148E+03 -.397E+02 0.258E+00 -.301E+01 0.924E-01 0.537E-04 0.536E-03 -.228E-03
0.727E+01 0.449E+02 -.222E+02 -.716E+01 -.477E+02 0.238E+02 -.100E+00 0.279E+01 -.156E+01 -.706E-04 -.129E-03 0.501E-04
0.444E+02 0.136E+02 0.271E+02 -.469E+02 -.134E+02 -.290E+02 0.253E+01 -.185E+00 0.190E+01 -.829E-04 -.764E-04 0.594E-04
-.318E+02 0.307E+02 0.311E+02 0.333E+02 -.326E+02 -.332E+02 -.145E+01 0.189E+01 0.217E+01 0.101E-03 -.121E-03 -.952E-04
-.419E+02 -.880E+00 -.305E+02 0.438E+02 0.156E+01 0.330E+02 -.185E+01 -.690E+00 -.246E+01 0.167E-03 -.148E-04 0.122E-03
0.488E+02 0.560E+00 -.175E+02 -.520E+02 -.922E+00 0.178E+02 0.319E+01 0.339E+00 -.291E+00 -.542E-04 0.546E-04 0.992E-05
-.955E+01 -.144E+02 -.459E+02 0.110E+02 0.152E+02 0.487E+02 -.142E+01 -.774E+00 -.273E+01 -.896E-05 0.791E-04 0.667E-04
0.283E+02 -.240E+02 0.241E+02 -.311E+02 0.248E+02 -.253E+02 0.283E+01 -.833E+00 0.112E+01 -.139E-04 0.851E-04 -.629E-04
-.293E+02 -.266E+02 0.233E+02 0.316E+02 0.279E+02 -.249E+02 -.231E+01 -.135E+01 0.164E+01 0.164E-04 0.779E-04 -.631E-04
-.166E+02 -.288E+02 -.246E+02 0.169E+02 0.297E+02 0.275E+02 -.325E+00 -.930E+00 -.280E+01 0.171E-04 0.135E-03 0.709E-04
-.704E+02 -.607E+02 0.883E+00 0.776E+02 0.645E+02 -.159E+01 -.722E+01 -.382E+01 0.679E+00 -.807E-03 -.229E-03 0.894E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.124E+02 -.265E+02 0.000E+00 0.142E-13 -.313E-13 0.203E+02 0.124E+02 0.265E+02 -.234E-02 0.595E-03 -.766E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62494 2.59632 4.79717 -0.026641 -0.008819 0.005553
5.54824 4.77998 3.49600 -0.008992 -0.034813 -0.004619
3.21597 3.69572 6.83365 0.083512 -0.108951 -0.043457
2.71818 6.32448 6.21917 0.081197 -0.025810 0.039322
3.27292 2.49181 5.71721 -0.000274 0.026495 0.030272
5.95489 3.38771 4.26286 0.005487 0.018745 -0.017372
2.54007 5.10834 7.33029 -0.028348 0.183543 -0.064149
5.40361 6.41468 3.58703 -0.017931 0.066455 0.002888
3.32026 1.19602 6.43993 0.005229 -0.027561 0.020463
2.08505 2.58097 4.82656 -0.027353 -0.000083 -0.038977
6.62508 2.51492 3.26919 0.015714 -0.033496 0.011736
6.82761 3.71787 5.42337 0.029323 -0.012686 0.028731
1.07351 4.94232 7.46619 -0.054432 -0.023450 0.018225
3.20965 5.47154 8.60700 0.011478 -0.029590 0.051020
4.07148 6.81487 3.05540 0.021683 0.018056 -0.009127
6.49799 7.05729 2.80839 0.001720 0.020362 -0.035883
5.52398 6.87147 5.01126 -0.032813 -0.003370 0.028849
3.58742 6.75886 6.15989 -0.058561 -0.025029 -0.023476
-----------------------------------------------------------------------------------
total drift: 0.013606 0.001256 0.004800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4433821647 eV
energy without entropy= -90.4605065869 energy(sigma->0) = -90.44909031
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.234 2.976 0.005 4.215
3 1.236 2.975 0.005 4.216
4 1.246 2.941 0.010 4.198
5 0.671 0.958 0.309 1.937
6 0.671 0.960 0.311 1.941
7 0.675 0.964 0.300 1.939
8 0.687 0.979 0.206 1.872
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.016
User time (sec): 157.212
System time (sec): 0.804
Elapsed time (sec): 158.513
Maximum memory used (kb): 895316.
Average memory used (kb): N/A
Minor page faults: 110636
Major page faults: 0
Voluntary context switches: 4062