./iterations/neb0_image07_iter88_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 00:34:52
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 0.471 0.221 0.489- 6 1.65 5 1.65
2 0.555 0.464 0.403- 6 1.63 8 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.369 0.587 0.547- 7 1.65 8 1.66
5 0.331 0.224 0.577- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.48 17 1.50 2 1.64 4 1.66
9 0.327 0.101 0.661- 5 1.49
10 0.216 0.231 0.482- 5 1.50
11 0.660 0.256 0.322- 6 1.48
12 0.693 0.322 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.805- 7 1.49
15 0.352 0.820 0.426- 18 0.74
16 0.483 0.683 0.325- 8 1.48
17 0.606 0.683 0.536- 8 1.50
18 0.310 0.778 0.471- 15 0.74
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)
0.470578040 0.220997080 0.489304550
0.554925040 0.464006550 0.402898100
0.327413590 0.353465440 0.679616200
0.369459600 0.586780690 0.547482100
0.331397110 0.223608360 0.577320190
0.599809140 0.312755790 0.444750580
0.298711770 0.515803110 0.678015860
0.503946760 0.611151010 0.453421900
0.326698080 0.100677440 0.661177960
0.216219860 0.231409760 0.482175510
0.660326270 0.256289740 0.321850610
0.693375190 0.321629650 0.560416330
0.152182010 0.540783600 0.668495940
0.354974990 0.569343260 0.804840830
0.351851360 0.819895650 0.426071400
0.482647180 0.682950190 0.325465440
0.605798730 0.682574060 0.536399260
0.309771390 0.778396590 0.471355160
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)
0.47057804 0.22099708 0.48930455
0.55492504 0.46400655 0.40289810
0.32741359 0.35346544 0.67961620
0.36945960 0.58678069 0.54748210
0.33139711 0.22360836 0.57732019
0.59980914 0.31275579 0.44475058
0.29871177 0.51580311 0.67801586
0.50394676 0.61115101 0.45342190
0.32669808 0.10067744 0.66117796
0.21621986 0.23140976 0.48217551
0.66032627 0.25628974 0.32185061
0.69337519 0.32162965 0.56041633
0.15218201 0.54078360 0.66849594
0.35497499 0.56934326 0.80484083
0.35185136 0.81989565 0.42607140
0.48264718 0.68295019 0.32546544
0.60579873 0.68257406 0.53639926
0.30977139 0.77839659 0.47135516
position of ions in cartesian coordinates (Angst):
4.70578040 2.20997080 4.89304550
5.54925040 4.64006550 4.02898100
3.27413590 3.53465440 6.79616200
3.69459600 5.86780690 5.47482100
3.31397110 2.23608360 5.77320190
5.99809140 3.12755790 4.44750580
2.98711770 5.15803110 6.78015860
5.03946760 6.11151010 4.53421900
3.26698080 1.00677440 6.61177960
2.16219860 2.31409760 4.82175510
6.60326270 2.56289740 3.21850610
6.93375190 3.21629650 5.60416330
1.52182010 5.40783600 6.68495940
3.54974990 5.69343260 8.04840830
3.51851360 8.19895650 4.26071400
4.82647180 6.82950190 3.25465440
6.05798730 6.82574060 5.36399260
3.09771390 7.78396590 4.71355160
--------------------------------------------------------------------------------------------------------
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 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 : 624
total energy-change (2. order) : 0.3767172E+03 (-0.1427627E+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 = 1108.64780511
-Hartree energ DENC = -2899.62853386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31757699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00267092
eigenvalues EBANDS = -265.34181875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.71717657 eV
energy without entropy = 376.71984748 energy(sigma->0) = 376.71806687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3732556E+03 (-0.3611982E+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 = 1108.64780511
-Hartree energ DENC = -2899.62853386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31757699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00650198
eigenvalues EBANDS = -638.60660294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46156527 eV
energy without entropy = 3.45506329 energy(sigma->0) = 3.45939794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9991092E+02 (-0.9958326E+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 = 1108.64780511
-Hartree energ DENC = -2899.62853386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31757699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521399
eigenvalues EBANDS = -738.52623950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44935928 eV
energy without entropy = -96.46457327 energy(sigma->0) = -96.45443061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4432824E+01 (-0.4422299E+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 = 1108.64780511
-Hartree energ DENC = -2899.62853386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31757699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02074355
eigenvalues EBANDS = -742.96459289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.88218311 eV
energy without entropy = -100.90292666 energy(sigma->0) = -100.88909762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8816008E-01 (-0.8812176E-01)
number of electron 50.0000092 magnetization
augmentation part 2.6966116 magnetization
Broyden mixing:
rms(total) = 0.22639E+01 rms(broyden)= 0.22631E+01
rms(prec ) = 0.27666E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -2899.62853386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31757699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033344
eigenvalues EBANDS = -743.05234286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97034318 eV
energy without entropy = -100.99067663 energy(sigma->0) = -100.97712100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8605696E+01 (-0.3072800E+01)
number of electron 50.0000079 magnetization
augmentation part 2.1286757 magnetization
Broyden mixing:
rms(total) = 0.11863E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3001.40643680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08750487
PAW double counting = 3147.57158123 -3085.95259553
entropy T*S EENTRO = 0.01991158
eigenvalues EBANDS = -637.96756854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36464690 eV
energy without entropy = -92.38455848 energy(sigma->0) = -92.37128409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8656338E+00 (-0.1669038E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0420173 magnetization
Broyden mixing:
rms(total) = 0.48137E+00 rms(broyden)= 0.48130E+00
rms(prec ) = 0.58640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1126 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3027.95658894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23844183
PAW double counting = 4850.88889483 -4789.39097524
entropy T*S EENTRO = 0.01721258
eigenvalues EBANDS = -612.57895447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49901311 eV
energy without entropy = -91.51622569 energy(sigma->0) = -91.50475064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3821343E+00 (-0.5700775E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0618544 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.1817 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3043.81339809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53256468
PAW double counting = 5612.83415384 -5551.34483418
entropy T*S EENTRO = 0.01541860
eigenvalues EBANDS = -597.62374002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11687885 eV
energy without entropy = -91.13229745 energy(sigma->0) = -91.12201838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8420893E-01 (-0.1317101E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0632700 magnetization
Broyden mixing:
rms(total) = 0.42856E-01 rms(broyden)= 0.42835E-01
rms(prec ) = 0.86763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
2.4641 1.0923 1.0923 1.7065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3059.79127234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52936642
PAW double counting = 5908.15995421 -5846.72546173
entropy T*S EENTRO = 0.01530169
eigenvalues EBANDS = -582.50351448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03266992 eV
energy without entropy = -91.04797161 energy(sigma->0) = -91.03777048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9611511E-02 (-0.4665503E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0529562 magnetization
Broyden mixing:
rms(total) = 0.30521E-01 rms(broyden)= 0.30509E-01
rms(prec ) = 0.53387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
2.4627 2.4627 0.9347 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3070.07626850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93415668
PAW double counting = 5922.97173502 -5861.55103474
entropy T*S EENTRO = 0.01551411
eigenvalues EBANDS = -572.60011730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02305841 eV
energy without entropy = -91.03857253 energy(sigma->0) = -91.02822978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4594979E-02 (-0.1169930E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0595945 magnetization
Broyden mixing:
rms(total) = 0.13851E-01 rms(broyden)= 0.13843E-01
rms(prec ) = 0.29686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.7982 2.1266 1.7926 0.9338 1.1412 1.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3071.25403607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83758055
PAW double counting = 5836.74203749 -5775.27559353
entropy T*S EENTRO = 0.01538799
eigenvalues EBANDS = -571.37598613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02765339 eV
energy without entropy = -91.04304138 energy(sigma->0) = -91.03278272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3268990E-02 (-0.3662024E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0617626 magnetization
Broyden mixing:
rms(total) = 0.14540E-01 rms(broyden)= 0.14538E-01
rms(prec ) = 0.22429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
3.4229 2.6482 1.8309 1.0146 1.0146 1.1300 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3074.06120327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91951013
PAW double counting = 5850.04585588 -5788.57150486
entropy T*S EENTRO = 0.01535327
eigenvalues EBANDS = -568.66188984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03092238 eV
energy without entropy = -91.04627565 energy(sigma->0) = -91.03604014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3601406E-02 (-0.2436796E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0576283 magnetization
Broyden mixing:
rms(total) = 0.53113E-02 rms(broyden)= 0.53047E-02
rms(prec ) = 0.98505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
4.2300 2.5422 2.2158 1.1286 1.1286 0.9952 1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3075.71451016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94420986
PAW double counting = 5855.22306050 -5793.75366005
entropy T*S EENTRO = 0.01541159
eigenvalues EBANDS = -567.03199183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03452379 eV
energy without entropy = -91.04993538 energy(sigma->0) = -91.03966098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2620016E-02 (-0.6557895E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0567751 magnetization
Broyden mixing:
rms(total) = 0.57309E-02 rms(broyden)= 0.57299E-02
rms(prec ) = 0.81006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8702
5.2008 2.6219 2.3912 1.5015 1.0880 1.0880 0.9147 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.54992647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96747708
PAW double counting = 5866.41906303 -5804.95139475
entropy T*S EENTRO = 0.01540229
eigenvalues EBANDS = -566.22072128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03714380 eV
energy without entropy = -91.05254609 energy(sigma->0) = -91.04227790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2486494E-02 (-0.2661785E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0571125 magnetization
Broyden mixing:
rms(total) = 0.35156E-02 rms(broyden)= 0.35153E-02
rms(prec ) = 0.48873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
6.3405 2.8057 2.4511 2.0441 1.1097 1.1097 0.9499 0.9499 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.72948413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96418817
PAW double counting = 5863.67617037 -5802.20946725
entropy T*S EENTRO = 0.01539249
eigenvalues EBANDS = -566.03938626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03963030 eV
energy without entropy = -91.05502279 energy(sigma->0) = -91.04476113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1160840E-02 (-0.3886817E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0588444 magnetization
Broyden mixing:
rms(total) = 0.26782E-02 rms(broyden)= 0.26759E-02
rms(prec ) = 0.35220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0349
6.7402 3.2549 2.5831 2.0354 1.1252 1.1252 1.3982 1.1415 1.1415 0.9191
0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.52724988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94644797
PAW double counting = 5855.74359647 -5794.27364540
entropy T*S EENTRO = 0.01537389
eigenvalues EBANDS = -566.22827050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04079114 eV
energy without entropy = -91.05616503 energy(sigma->0) = -91.04591577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5520806E-03 (-0.1154179E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0582596 magnetization
Broyden mixing:
rms(total) = 0.10394E-02 rms(broyden)= 0.10383E-02
rms(prec ) = 0.13503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.1682 3.5946 2.6214 2.1608 1.7986 1.1072 1.1072 1.1068 1.1068 0.9185
0.9185 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.58045094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94947519
PAW double counting = 5858.80400812 -5797.33516363
entropy T*S EENTRO = 0.01537309
eigenvalues EBANDS = -566.17754135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04134322 eV
energy without entropy = -91.05671631 energy(sigma->0) = -91.04646758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1483283E-03 (-0.2500033E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0581409 magnetization
Broyden mixing:
rms(total) = 0.78517E-03 rms(broyden)= 0.78502E-03
rms(prec ) = 0.10217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0462
7.4110 4.0007 2.5582 2.3436 1.9298 1.0934 1.0934 1.1433 1.1433 1.0204
1.0204 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.55868519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94871562
PAW double counting = 5859.23325448 -5797.76428127
entropy T*S EENTRO = 0.01537518
eigenvalues EBANDS = -566.19882667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04149154 eV
energy without entropy = -91.05686672 energy(sigma->0) = -91.04661660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8432227E-04 (-0.1648748E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0580361 magnetization
Broyden mixing:
rms(total) = 0.27808E-03 rms(broyden)= 0.27733E-03
rms(prec ) = 0.40074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
7.5845 4.2739 2.5940 2.5940 1.7750 1.4844 1.1344 1.1344 1.1588 1.1588
0.9219 0.9219 0.8906 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.54584759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94838414
PAW double counting = 5859.36510039 -5797.89629619
entropy T*S EENTRO = 0.01538129
eigenvalues EBANDS = -566.21125422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04157587 eV
energy without entropy = -91.05695715 energy(sigma->0) = -91.04670296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3603847E-04 (-0.7103423E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0581167 magnetization
Broyden mixing:
rms(total) = 0.42599E-03 rms(broyden)= 0.42588E-03
rms(prec ) = 0.53769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
7.7669 4.6070 2.6472 2.6472 1.7736 1.7736 1.0116 1.0116 1.1127 1.1127
0.9856 0.9856 0.9357 0.9357 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.52623989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94725474
PAW double counting = 5859.15334876 -5797.68436628
entropy T*S EENTRO = 0.01537897
eigenvalues EBANDS = -566.22994452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04161190 eV
energy without entropy = -91.05699088 energy(sigma->0) = -91.04673823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1117588E-04 (-0.1273767E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0581387 magnetization
Broyden mixing:
rms(total) = 0.31579E-03 rms(broyden)= 0.31577E-03
rms(prec ) = 0.39860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
7.9043 4.8513 2.8473 2.6713 1.9549 1.9549 1.1634 1.1634 1.1642 1.1642
1.1192 1.1192 0.9258 0.9258 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.52690900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94731416
PAW double counting = 5859.32382158 -5797.85483674
entropy T*S EENTRO = 0.01537644
eigenvalues EBANDS = -566.22934583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04162308 eV
energy without entropy = -91.05699952 energy(sigma->0) = -91.04674856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.9881956E-05 (-0.4571180E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0581387 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.64780511
-Hartree energ DENC = -3076.53895776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94799781
PAW double counting = 5859.76503998 -5798.29618038
entropy T*S EENTRO = 0.01537409
eigenvalues EBANDS = -566.21786300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04163296 eV
energy without entropy = -91.05700705 energy(sigma->0) = -91.04675766
--------------------------------------------------------------------------------------------------------
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 -79.6794 2 -79.6502 3 -79.7062 4 -79.7413 5 -93.1624
6 -93.0758 7 -93.1804 8 -93.1967 9 -39.6861 10 -39.6447
11 -39.6731 12 -39.6363 13 -39.6938 14 -39.6993 15 -40.4357
16 -39.7115 17 -39.7067 18 -40.5244
E-fermi : -5.7331 XC(G=0): -2.5792 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7865 2.00000
3 -23.7672 2.00000
4 -23.2214 2.00000
5 -14.2717 2.00000
6 -13.0643 2.00000
7 -12.9940 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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-16.759 20.564 0.056 0.026 -0.006 -0.071 -0.033 0.007
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-0.021 0.026 0.012 -10.250 0.062 -0.016 12.662 -0.083
0.005 -0.006 -0.038 0.062 -10.342 0.051 -0.083 12.784
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total augmentation occupancy for first ion, spin component: 1
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0.155 0.144 2.268 -0.029 0.077 0.282 -0.017 0.053
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-0.007 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 61.49990 1250.58882 -203.44303 -57.98948 -65.68994 -729.35416
Hartree 779.27475 1694.62287 602.63590 -50.84231 -44.88881 -474.52141
E(xc) -204.62217 -204.00991 -204.88968 -0.04752 -0.11607 -0.66063
Local -1419.62135 -3504.03180 -987.40892 110.62151 107.21535 1179.38570
n-local 13.79124 14.34650 16.16029 0.37431 0.12585 0.49809
augment 7.71110 6.92413 7.76483 -0.10109 0.07131 0.77518
Kinetic 751.64171 733.37888 757.53761 -3.68802 3.20762 24.35621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7917712 -0.6474584 -4.1099395 -1.6726100 -0.0746910 0.4789689
in kB -4.4729125 -1.0373432 -6.5848519 -2.6798178 -0.1196683 0.7673932
external PRESSURE = -4.0317025 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.195E+03 0.652E+02 0.392E+02 -.213E+03 -.736E+02 -.188E+01 0.181E+02 0.842E+01 -.806E-04 -.427E-03 -.161E-03
-.117E+03 -.408E+02 0.168E+03 0.118E+03 0.419E+02 -.187E+03 -.835E+00 -.105E+01 0.194E+02 -.136E-03 0.153E-03 -.726E-04
0.698E+02 0.674E+02 -.195E+03 -.650E+02 -.741E+02 0.215E+03 -.480E+01 0.652E+01 -.203E+02 -.331E-03 0.429E-03 -.107E-02
0.912E+02 -.146E+03 0.293E+01 -.103E+03 0.155E+03 -.102E+02 0.117E+02 -.867E+01 0.715E+01 -.112E-03 0.116E-03 -.599E-05
0.118E+03 0.140E+03 -.111E+02 -.121E+03 -.142E+03 0.108E+02 0.265E+01 0.217E+01 0.319E+00 0.534E-03 -.787E-03 -.104E-02
-.170E+03 0.787E+02 0.382E+02 0.174E+03 -.786E+02 -.384E+02 -.322E+01 -.264E+00 0.181E+00 -.600E-03 -.227E-03 0.586E-04
0.107E+03 -.855E+02 -.136E+03 -.109E+03 0.868E+02 0.138E+03 0.191E+01 -.134E+01 -.268E+01 0.116E-03 0.135E-02 -.669E-03
-.773E+02 -.157E+03 0.550E+02 0.805E+02 0.159E+03 -.567E+02 -.320E+01 -.199E+01 0.185E+01 -.640E-03 -.264E-03 0.354E-03
0.114E+02 0.420E+02 -.276E+02 -.115E+02 -.446E+02 0.294E+02 0.979E-01 0.263E+01 -.180E+01 -.158E-05 -.983E-04 -.380E-04
0.457E+02 0.141E+02 0.276E+02 -.481E+02 -.140E+02 -.295E+02 0.240E+01 -.152E+00 0.199E+01 0.681E-05 -.295E-04 -.326E-04
-.315E+02 0.233E+02 0.403E+02 0.328E+02 -.247E+02 -.429E+02 -.131E+01 0.118E+01 0.271E+01 -.769E-06 -.428E-04 -.349E-04
-.458E+02 0.690E+01 -.298E+02 0.478E+02 -.679E+01 0.322E+02 -.197E+01 -.197E+00 -.244E+01 0.145E-04 -.118E-04 0.263E-04
0.514E+02 -.148E+02 -.106E+02 -.545E+02 0.153E+02 0.104E+02 0.312E+01 -.528E+00 0.193E+00 -.452E-05 0.403E-04 0.882E-05
-.600E+01 -.229E+02 -.492E+02 0.724E+01 0.241E+02 0.519E+02 -.120E+01 -.113E+01 -.273E+01 -.447E-05 0.900E-04 0.192E-04
-.152E+00 -.310E+02 0.238E+02 0.294E+01 0.344E+02 -.271E+02 -.286E+01 -.290E+01 0.316E+01 0.287E-04 0.148E-04 0.349E-04
-.179E+01 -.310E+02 0.447E+02 0.119E+01 0.325E+02 -.474E+02 0.398E+00 -.153E+01 0.283E+01 -.958E-05 0.286E-04 -.898E-05
-.394E+02 -.329E+02 -.187E+02 0.415E+02 0.344E+02 0.204E+02 -.212E+01 -.151E+01 -.172E+01 -.426E-04 0.165E-04 0.944E-05
0.299E+02 -.170E+02 -.195E+01 -.332E+02 0.143E+02 0.521E+01 0.298E+01 0.292E+01 -.316E+01 0.411E-04 -.449E-04 0.654E-04
-----------------------------------------------------------------------------------------------
-.188E+01 -.123E+02 -.134E+02 0.142E-13 -.888E-13 0.151E-13 0.189E+01 0.123E+02 0.134E+02 -.122E-02 0.307E-03 -.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70578 2.20997 4.89305 -0.016978 0.041456 0.014620
5.54925 4.64007 4.02898 0.128407 0.093027 0.020993
3.27414 3.53465 6.79616 0.014864 -0.089530 -0.162062
3.69460 5.86781 5.47482 0.164652 -0.051647 -0.079439
3.31397 2.23608 5.77320 -0.026014 -0.002018 0.022781
5.99809 3.12756 4.44751 0.041286 -0.145504 0.028264
2.98712 5.15803 6.78016 0.014815 -0.033555 -0.020507
5.03947 6.11151 4.53422 -0.013601 -0.215729 0.145231
3.26698 1.00677 6.61178 0.006855 0.060918 -0.049609
2.16220 2.31410 4.82176 0.066884 -0.012406 0.069853
6.60326 2.56290 3.21851 0.040558 -0.214325 0.071165
6.93375 3.21630 5.60416 0.069978 -0.082426 -0.023305
1.52182 5.40784 6.68496 0.038841 0.007061 -0.039220
3.54975 5.69343 8.04841 0.035026 0.044848 -0.044522
3.51851 8.19896 4.26071 -0.077036 0.462550 -0.162877
4.82647 6.82950 3.25465 -0.211769 0.029107 0.118206
6.05799 6.82574 5.36399 -0.033332 -0.101853 -0.018749
3.09771 7.78397 4.71355 -0.243437 0.210027 0.109179
-----------------------------------------------------------------------------------
total drift: 0.008686 0.005146 0.008646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0416329626 eV
energy without entropy= -91.0570070527 energy(sigma->0) = -91.04675766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.212
2 1.237 2.981 0.005 4.224
3 1.239 2.964 0.005 4.208
4 1.234 2.974 0.005 4.213
5 0.672 0.950 0.299 1.921
6 0.673 0.962 0.310 1.946
7 0.672 0.953 0.303 1.928
8 0.673 0.950 0.301 1.924
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.23 26.12
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): 157.248
User time (sec): 156.440
System time (sec): 0.808
Elapsed time (sec): 157.601
Maximum memory used (kb): 892472.
Average memory used (kb): N/A
Minor page faults: 132089
Major page faults: 0
Voluntary context switches: 4123