./iterations/neb0_image07_iter231_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 07:16:45
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 0.475 0.225 0.498- 5 1.64 6 1.65
2 0.596 0.459 0.427- 6 1.64 8 1.64
3 0.310 0.349 0.674- 5 1.65 7 1.65
4 0.351 0.552 0.500- 8 1.65 7 1.65
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.298 0.454- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.291 0.511 0.648- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.496 0.590 0.432- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.343 0.099 0.676- 5 1.48
10 0.224 0.199 0.486- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.286 0.563- 6 1.49
13 0.147 0.550 0.646- 7 1.49
14 0.367 0.579 0.756- 7 1.49
15 0.341 0.929 0.506- 18 0.75
16 0.470 0.633 0.292- 8 1.48
17 0.560 0.694 0.516- 8 1.49
18 0.311 0.873 0.547- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475447300 0.224758620 0.497719420
0.595649520 0.458768050 0.427125950
0.310121240 0.348946770 0.674017180
0.351215630 0.552333330 0.499738110
0.335721570 0.214115480 0.582582130
0.616163100 0.298216080 0.454065470
0.291183800 0.510793610 0.647605950
0.496451620 0.589592450 0.431720180
0.342731640 0.099120290 0.675649280
0.223531810 0.199028860 0.486098110
0.658794100 0.233113790 0.327854000
0.717213260 0.285641330 0.562706780
0.147333210 0.549896310 0.645968410
0.366700830 0.579114150 0.756350980
0.340766950 0.928552050 0.506299920
0.470236450 0.633182830 0.292267030
0.559712130 0.694177750 0.516214780
0.311111740 0.873166080 0.547074080
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)
0.47544730 0.22475862 0.49771942
0.59564952 0.45876805 0.42712595
0.31012124 0.34894677 0.67401718
0.35121563 0.55233333 0.49973811
0.33572157 0.21411548 0.58258213
0.61616310 0.29821608 0.45406547
0.29118380 0.51079361 0.64760595
0.49645162 0.58959245 0.43172018
0.34273164 0.09912029 0.67564928
0.22353181 0.19902886 0.48609811
0.65879410 0.23311379 0.32785400
0.71721326 0.28564133 0.56270678
0.14733321 0.54989631 0.64596841
0.36670083 0.57911415 0.75635098
0.34076695 0.92855205 0.50629992
0.47023645 0.63318283 0.29226703
0.55971213 0.69417775 0.51621478
0.31111174 0.87316608 0.54707408
position of ions in cartesian coordinates (Angst):
4.75447300 2.24758620 4.97719420
5.95649520 4.58768050 4.27125950
3.10121240 3.48946770 6.74017180
3.51215630 5.52333330 4.99738110
3.35721570 2.14115480 5.82582130
6.16163100 2.98216080 4.54065470
2.91183800 5.10793610 6.47605950
4.96451620 5.89592450 4.31720180
3.42731640 0.99120290 6.75649280
2.23531810 1.99028860 4.86098110
6.58794100 2.33113790 3.27854000
7.17213260 2.85641330 5.62706780
1.47333210 5.49896310 6.45968410
3.66700830 5.79114150 7.56350980
3.40766950 9.28552050 5.06299920
4.70236450 6.33182830 2.92267030
5.59712130 6.94177750 5.16214780
3.11111740 8.73166080 5.47074080
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4062 (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) : 0.3713428E+03 (-0.1432447E+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 = 1094.93177726
-Hartree energ DENC = -2886.28206065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15811876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00231184
eigenvalues EBANDS = -270.18751375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.34282777 eV
energy without entropy = 371.34513961 energy(sigma->0) = 371.34359838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3676102E+03 (-0.3556505E+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 = 1094.93177726
-Hartree energ DENC = -2886.28206065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15811876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00854378
eigenvalues EBANDS = -637.80853936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73265777 eV
energy without entropy = 3.72411400 energy(sigma->0) = 3.72980985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1003398E+03 (-0.1000270E+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 = 1094.93177726
-Hartree energ DENC = -2886.28206065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15811876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01540387
eigenvalues EBANDS = -738.15516895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.60711172 eV
energy without entropy = -96.62251559 energy(sigma->0) = -96.61224634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4501203E+01 (-0.4489271E+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 = 1094.93177726
-Hartree energ DENC = -2886.28206065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15811876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01983268
eigenvalues EBANDS = -742.66080063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10831459 eV
energy without entropy = -101.12814727 energy(sigma->0) = -101.11492549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9027095E-01 (-0.9021210E-01)
number of electron 50.0000008 magnetization
augmentation part 2.6932606 magnetization
Broyden mixing:
rms(total) = 0.22661E+01 rms(broyden)= 0.22652E+01
rms(prec ) = 0.27681E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -2886.28206065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15811876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01949017
eigenvalues EBANDS = -742.75072908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19858554 eV
energy without entropy = -101.21807571 energy(sigma->0) = -101.20508227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8618125E+01 (-0.3073456E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1242329 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -2987.72769895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96979910
PAW double counting = 3153.06480748 -3091.44488590
entropy T*S EENTRO = 0.02024273
eigenvalues EBANDS = -638.02965388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58046097 eV
energy without entropy = -92.60070370 energy(sigma->0) = -92.58720855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8535622E+00 (-0.1733077E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0388651 magnetization
Broyden mixing:
rms(total) = 0.48012E+00 rms(broyden)= 0.48006E+00
rms(prec ) = 0.58372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.1149 1.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3014.04596646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13317555
PAW double counting = 4860.75066357 -4799.25148029
entropy T*S EENTRO = 0.01829805
eigenvalues EBANDS = -612.89851767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72689879 eV
energy without entropy = -91.74519684 energy(sigma->0) = -91.73299814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3746996E+00 (-0.5471033E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0589883 magnetization
Broyden mixing:
rms(total) = 0.16089E+00 rms(broyden)= 0.16087E+00
rms(prec ) = 0.21983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1937 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3029.63823746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43038178
PAW double counting = 5635.40067788 -5573.91132035
entropy T*S EENTRO = 0.01607924
eigenvalues EBANDS = -598.21670873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35219919 eV
energy without entropy = -91.36827843 energy(sigma->0) = -91.35755893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8064048E-01 (-0.1301288E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0600623 magnetization
Broyden mixing:
rms(total) = 0.42018E-01 rms(broyden)= 0.41996E-01
rms(prec ) = 0.84726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
2.4342 1.0931 1.0931 1.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3045.33754559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42700732
PAW double counting = 5933.56626276 -5872.13208683
entropy T*S EENTRO = 0.01559633
eigenvalues EBANDS = -583.37772116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27155870 eV
energy without entropy = -91.28715504 energy(sigma->0) = -91.27675748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8725683E-02 (-0.3970670E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0504616 magnetization
Broyden mixing:
rms(total) = 0.28519E-01 rms(broyden)= 0.28508E-01
rms(prec ) = 0.52053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4880 2.4880 0.9586 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3054.89269406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79896040
PAW double counting = 5946.23550339 -5884.81294241
entropy T*S EENTRO = 0.01618166
eigenvalues EBANDS = -574.17477045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26283302 eV
energy without entropy = -91.27901468 energy(sigma->0) = -91.26822691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4374345E-02 (-0.1124468E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0570616 magnetization
Broyden mixing:
rms(total) = 0.14136E-01 rms(broyden)= 0.14127E-01
rms(prec ) = 0.29632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
2.7608 1.8822 1.8822 0.9687 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3056.55568937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72533430
PAW double counting = 5867.79722133 -5806.33024059
entropy T*S EENTRO = 0.01641006
eigenvalues EBANDS = -572.48717155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26720737 eV
energy without entropy = -91.28361743 energy(sigma->0) = -91.27267739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3108983E-02 (-0.2619235E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0561456 magnetization
Broyden mixing:
rms(total) = 0.85481E-02 rms(broyden)= 0.85473E-02
rms(prec ) = 0.17848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7932
3.6604 2.5443 2.0681 1.1463 1.1463 0.9692 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3059.53547245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83082670
PAW double counting = 5890.38669711 -5828.92040921
entropy T*S EENTRO = 0.01621820
eigenvalues EBANDS = -569.61510516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27031635 eV
energy without entropy = -91.28653455 energy(sigma->0) = -91.27572242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3685578E-02 (-0.1298204E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0555315 magnetization
Broyden mixing:
rms(total) = 0.54227E-02 rms(broyden)= 0.54212E-02
rms(prec ) = 0.97833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
3.7175 2.4116 2.1572 0.9373 1.1593 1.1593 1.2271 1.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.08848963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83288120
PAW double counting = 5881.64085018 -5820.16960145
entropy T*S EENTRO = 0.01624882
eigenvalues EBANDS = -568.07281951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27400193 eV
energy without entropy = -91.29025075 energy(sigma->0) = -91.27941820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3422981E-02 (-0.1098234E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0560370 magnetization
Broyden mixing:
rms(total) = 0.53357E-02 rms(broyden)= 0.53333E-02
rms(prec ) = 0.78915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
5.1242 2.5642 2.3289 1.1278 1.1278 1.2805 0.9049 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.52594168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83195455
PAW double counting = 5885.86582425 -5824.39597990
entropy T*S EENTRO = 0.01662182
eigenvalues EBANDS = -567.63683239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27742491 eV
energy without entropy = -91.29404673 energy(sigma->0) = -91.28296551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1200446E-02 (-0.3815054E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0549283 magnetization
Broyden mixing:
rms(total) = 0.39531E-02 rms(broyden)= 0.39520E-02
rms(prec ) = 0.56200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
5.7950 2.7447 2.0720 2.0720 1.1391 1.1391 0.9507 0.9507 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.89296311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84296784
PAW double counting = 5891.48668456 -5830.02005673
entropy T*S EENTRO = 0.01652786
eigenvalues EBANDS = -567.27871423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27862536 eV
energy without entropy = -91.29515322 energy(sigma->0) = -91.28413464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9878158E-03 (-0.2267259E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0549656 magnetization
Broyden mixing:
rms(total) = 0.13984E-02 rms(broyden)= 0.13962E-02
rms(prec ) = 0.24842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
6.8295 3.1293 2.5516 1.9841 1.1679 1.1679 1.1673 1.0087 0.9337 0.9778
0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.86167409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83562422
PAW double counting = 5888.66127144 -5827.19389377
entropy T*S EENTRO = 0.01643491
eigenvalues EBANDS = -567.30430433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27961317 eV
energy without entropy = -91.29604808 energy(sigma->0) = -91.28509147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8644091E-03 (-0.1300624E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0552890 magnetization
Broyden mixing:
rms(total) = 0.15194E-02 rms(broyden)= 0.15186E-02
rms(prec ) = 0.20112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0034
7.1325 3.4711 2.5775 2.1133 1.7077 0.9593 0.9593 1.1508 1.1508 0.9581
0.9581 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.82406946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83312136
PAW double counting = 5888.24283522 -5826.77443717
entropy T*S EENTRO = 0.01637693
eigenvalues EBANDS = -567.34123292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28047758 eV
energy without entropy = -91.29685451 energy(sigma->0) = -91.28593656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2638442E-03 (-0.2053185E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0552530 magnetization
Broyden mixing:
rms(total) = 0.96276E-03 rms(broyden)= 0.96272E-03
rms(prec ) = 0.12298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0846
7.4741 4.2432 2.7104 2.4654 1.8400 1.0219 1.0219 1.1574 1.1574 1.0827
1.0827 0.9489 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.79331050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83135476
PAW double counting = 5886.83926372 -5825.37045112
entropy T*S EENTRO = 0.01640561
eigenvalues EBANDS = -567.37093236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28074142 eV
energy without entropy = -91.29714704 energy(sigma->0) = -91.28620996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1265942E-03 (-0.3338439E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0551063 magnetization
Broyden mixing:
rms(total) = 0.40691E-03 rms(broyden)= 0.40593E-03
rms(prec ) = 0.53464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0332
7.5172 4.3869 2.5763 2.5763 1.8397 1.0307 1.0307 1.4562 1.1494 1.1494
0.9084 0.9084 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.78037776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83088595
PAW double counting = 5886.93047289 -5825.46167936
entropy T*S EENTRO = 0.01644300
eigenvalues EBANDS = -567.38354119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28086802 eV
energy without entropy = -91.29731102 energy(sigma->0) = -91.28634902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2584869E-04 (-0.3101503E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0551405 magnetization
Broyden mixing:
rms(total) = 0.22049E-03 rms(broyden)= 0.22043E-03
rms(prec ) = 0.28322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
7.8832 4.6181 2.8031 2.4032 1.9472 1.0487 1.0487 1.3293 1.1842 1.1842
1.0925 1.0925 1.0678 0.9044 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.77929101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83088330
PAW double counting = 5887.20770075 -5825.73900934
entropy T*S EENTRO = 0.01642560
eigenvalues EBANDS = -567.38453163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28089387 eV
energy without entropy = -91.29731947 energy(sigma->0) = -91.28636907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1146878E-04 (-0.1447419E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0551463 magnetization
Broyden mixing:
rms(total) = 0.11696E-03 rms(broyden)= 0.11691E-03
rms(prec ) = 0.15587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0488
7.9269 4.8086 2.6762 2.6762 1.9178 1.7036 1.7036 1.0429 1.0429 1.1477
1.1477 1.1426 1.0048 1.0048 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.78494034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83128976
PAW double counting = 5887.38417419 -5825.91556597
entropy T*S EENTRO = 0.01642449
eigenvalues EBANDS = -567.37921592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28090534 eV
energy without entropy = -91.29732983 energy(sigma->0) = -91.28638017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.7178377E-05 (-0.8781524E-07)
number of electron 50.0000006 magnetization
augmentation part 2.0551463 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.93177726
-Hartree energ DENC = -3061.78486770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83126007
PAW double counting = 5887.33916883 -5825.87062913
entropy T*S EENTRO = 0.01642212
eigenvalues EBANDS = -567.37919517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28091251 eV
energy without entropy = -91.29733463 energy(sigma->0) = -91.28638655
--------------------------------------------------------------------------------------------------------
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 -79.7487 2 -79.7400 3 -79.6710 4 -79.7561 5 -93.0991
6 -93.1820 7 -93.1661 8 -93.1587 9 -39.6521 10 -39.6268
11 -39.6903 12 -39.6899 13 -39.7190 14 -39.7028 15 -40.5775
16 -39.7375 17 -39.7000 18 -40.5576
E-fermi : -5.7248 XC(G=0): -2.5787 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3447 2.00000
2 -23.8147 2.00000
3 -23.7991 2.00000
4 -23.2649 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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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 325.74743 1164.58802 -395.40578 -78.26179 -147.80516 -678.49965
Hartree 979.90982 1633.38792 448.48610 -56.87059 -94.09090 -441.30035
E(xc) -204.47683 -204.03544 -204.88042 0.02936 -0.18151 -0.60645
Local -1880.63697 -3358.28246 -644.00322 135.87702 234.23120 1096.53219
n-local 14.78186 14.66595 15.85552 -0.65442 0.65886 1.06898
augment 7.42360 6.96042 7.90318 0.07239 0.17294 0.69926
Kinetic 746.80234 732.92638 761.60658 -0.14195 7.18810 21.73763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9156907 -2.2561559 -2.9049831 0.0500185 0.1735302 -0.3683852
in kB -4.6714536 -3.6147619 -4.6542981 0.0801384 0.2780262 -0.5902185
external PRESSURE = -4.3135045 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.175E+03 0.581E+02 0.394E+02 -.188E+03 -.668E+02 -.827E-01 0.123E+02 0.869E+01 0.576E-04 -.200E-03 -.632E-04
-.184E+03 -.653E+02 0.959E+02 0.199E+03 0.711E+02 -.102E+03 -.154E+02 -.583E+01 0.615E+01 0.128E-03 0.469E-04 -.130E-03
0.962E+02 0.508E+02 -.204E+03 -.970E+02 -.561E+02 0.227E+03 0.809E+00 0.547E+01 -.227E+02 -.129E-03 -.620E-04 0.298E-03
0.130E+03 -.125E+03 0.836E+02 -.146E+03 0.126E+03 -.989E+02 0.167E+02 -.125E+01 0.154E+02 0.636E-04 0.145E-03 0.565E-04
0.102E+03 0.146E+03 -.208E+02 -.105E+03 -.149E+03 0.210E+02 0.253E+01 0.267E+01 -.118E+00 -.271E-04 0.136E-03 0.216E-03
-.164E+03 0.884E+02 0.377E+02 0.167E+03 -.900E+02 -.382E+02 -.330E+01 0.148E+01 0.520E+00 -.278E-04 0.186E-04 -.234E-04
0.102E+03 -.106E+03 -.124E+03 -.103E+03 0.109E+03 0.126E+03 0.743E+00 -.235E+01 -.189E+01 -.128E-04 -.222E-03 0.284E-03
-.540E+02 -.158E+03 0.822E+02 0.544E+02 0.162E+03 -.827E+02 -.387E+00 -.315E+01 0.529E+00 0.124E-03 0.580E-04 -.641E-04
0.650E+01 0.398E+02 -.331E+02 -.630E+01 -.423E+02 0.352E+02 -.139E+00 0.253E+01 -.203E+01 -.800E-05 -.341E-04 0.314E-04
0.438E+02 0.196E+02 0.276E+02 -.462E+02 -.200E+02 -.297E+02 0.240E+01 0.321E+00 0.205E+01 -.114E-04 -.397E-05 0.955E-05
-.268E+02 0.259E+02 0.418E+02 0.278E+02 -.273E+02 -.446E+02 -.904E+00 0.142E+01 0.275E+01 0.162E-05 -.150E-04 -.353E-04
-.438E+02 0.125E+02 -.283E+02 0.459E+02 -.128E+02 0.306E+02 -.216E+01 0.245E+00 -.231E+01 0.122E-04 0.637E-05 0.231E-04
0.491E+02 -.195E+02 -.113E+02 -.521E+02 0.202E+02 0.113E+02 0.306E+01 -.853E+00 0.510E-01 -.506E-05 -.493E-05 0.488E-04
-.108E+02 -.288E+02 -.462E+02 0.124E+02 0.303E+02 0.485E+02 -.160E+01 -.143E+01 -.233E+01 -.452E-05 0.186E-04 0.462E-04
-.881E+00 -.775E+01 0.148E+02 0.292E+01 0.114E+02 -.177E+02 -.201E+01 -.374E+01 0.276E+01 0.195E-04 -.191E-04 0.256E-04
0.271E+01 -.254E+02 0.491E+02 -.328E+01 0.264E+02 -.521E+02 0.574E+00 -.931E+00 0.303E+01 0.160E-04 0.249E-04 -.355E-04
-.277E+02 -.414E+02 -.166E+02 0.292E+02 0.437E+02 0.183E+02 -.134E+01 -.224E+01 -.183E+01 -.201E-04 0.274E-04 -.133E-05
0.169E+02 0.107E+02 -.120E+02 -.189E+02 -.145E+02 0.148E+02 0.201E+01 0.374E+01 -.277E+01 0.360E-04 0.167E-04 0.149E-04
-----------------------------------------------------------------------------------------------
-.147E+01 -.842E+01 -.584E+01 -.355E-14 -.995E-13 0.142E-13 0.144E+01 0.841E+01 0.586E+01 0.213E-03 -.622E-04 0.702E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75447 2.24759 4.97719 0.183887 0.064112 -0.005022
5.95650 4.58768 4.27126 -0.089223 0.030639 0.014597
3.10121 3.48947 6.74017 -0.047119 0.183057 -0.110871
3.51216 5.52333 4.99738 -0.036720 -0.052624 0.055490
3.35722 2.14115 5.82582 -0.138774 0.045293 0.131837
6.16163 2.98216 4.54065 -0.125919 -0.078940 0.014187
2.91184 5.10794 6.47606 -0.078270 -0.032614 0.110374
4.96452 5.89592 4.31720 0.031362 -0.013569 -0.040264
3.42732 0.99120 6.75649 0.058274 0.043807 0.064180
2.23532 1.99029 4.86098 0.010489 -0.036958 -0.072208
6.58794 2.33114 3.27854 0.087675 0.004372 -0.033107
7.17213 2.85641 5.62707 -0.021395 -0.083689 -0.002204
1.47333 5.49896 6.45968 0.060843 -0.119548 0.047406
3.66701 5.79114 7.56351 -0.015710 0.063005 -0.034576
3.40767 9.28552 5.06300 0.022592 -0.049140 -0.075454
4.70236 6.33183 2.92267 0.009737 0.055613 0.008335
5.59712 6.94178 5.16215 0.117266 0.050118 -0.059529
3.11112 8.73166 5.47074 -0.028995 -0.072933 -0.013173
-----------------------------------------------------------------------------------
total drift: -0.030148 -0.009402 0.022898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2809125143 eV
energy without entropy= -91.2973346329 energy(sigma->0) = -91.28638655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.977 0.005 4.217
3 1.240 2.963 0.006 4.208
4 1.240 2.965 0.006 4.211
5 0.674 0.959 0.307 1.940
6 0.671 0.953 0.307 1.931
7 0.674 0.956 0.300 1.930
8 0.674 0.958 0.306 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 158.594
User time (sec): 157.974
System time (sec): 0.620
Elapsed time (sec): 158.751
Maximum memory used (kb): 888752.
Average memory used (kb): N/A
Minor page faults: 114226
Major page faults: 0
Voluntary context switches: 2904