iterations/neb0_image06_iter203_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 05:57:54
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 0.226 0.486- 6 1.64 5 1.65
2 0.571 0.476 0.466- 8 1.63 6 1.63
3 0.303 0.353 0.653- 7 1.64 5 1.64
4 0.331 0.577 0.506- 7 1.66 8 1.70
5 0.331 0.217 0.566- 10 1.49 9 1.49 3 1.64 1 1.65
6 0.608 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.286 0.516 0.654- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.486 0.614 0.447- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.335 0.104 0.663- 5 1.49
10 0.224 0.201 0.464- 5 1.49
11 0.655 0.289 0.319- 6 1.49
12 0.712 0.295 0.563- 6 1.50
13 0.145 0.547 0.693- 7 1.49
14 0.380 0.579 0.750- 7 1.48
15 0.389 0.811 0.528- 18 0.76
16 0.469 0.657 0.306- 8 1.49
17 0.585 0.711 0.506- 8 1.50
18 0.323 0.783 0.503- 15 0.76
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)
0.474790380 0.225849030 0.485890500
0.571378780 0.476430130 0.465819150
0.302697880 0.353333600 0.652985100
0.330920510 0.576617730 0.506025490
0.331052640 0.217091510 0.566311050
0.608055270 0.317971180 0.457638270
0.285820890 0.516113180 0.653788510
0.486089810 0.613898360 0.447194650
0.335474420 0.103560480 0.662914260
0.223966100 0.201151780 0.464112550
0.655495900 0.289217920 0.319303150
0.712246060 0.294679050 0.562769980
0.145247680 0.546793880 0.693443630
0.380327120 0.578550400 0.749672560
0.389398750 0.810666850 0.528007760
0.469218460 0.657006470 0.305839110
0.585163910 0.710538010 0.505934460
0.322741370 0.783048310 0.503407910
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)
0.47479038 0.22584903 0.48589050
0.57137878 0.47643013 0.46581915
0.30269788 0.35333360 0.65298510
0.33092051 0.57661773 0.50602549
0.33105264 0.21709151 0.56631105
0.60805527 0.31797118 0.45763827
0.28582089 0.51611318 0.65378851
0.48608981 0.61389836 0.44719465
0.33547442 0.10356048 0.66291426
0.22396610 0.20115178 0.46411255
0.65549590 0.28921792 0.31930315
0.71224606 0.29467905 0.56276998
0.14524768 0.54679388 0.69344363
0.38032712 0.57855040 0.74967256
0.38939875 0.81066685 0.52800776
0.46921846 0.65700647 0.30583911
0.58516391 0.71053801 0.50593446
0.32274137 0.78304831 0.50340791
position of ions in cartesian coordinates (Angst):
4.74790380 2.25849030 4.85890500
5.71378780 4.76430130 4.65819150
3.02697880 3.53333600 6.52985100
3.30920510 5.76617730 5.06025490
3.31052640 2.17091510 5.66311050
6.08055270 3.17971180 4.57638270
2.85820890 5.16113180 6.53788510
4.86089810 6.13898360 4.47194650
3.35474420 1.03560480 6.62914260
2.23966100 2.01151780 4.64112550
6.55495900 2.89217920 3.19303150
7.12246060 2.94679050 5.62769980
1.45247680 5.46793880 6.93443630
3.80327120 5.78550400 7.49672560
3.89398750 8.10666850 5.28007760
4.69218460 6.57006470 3.05839110
5.85163910 7.10538010 5.05934460
3.22741370 7.83048310 5.03407910
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
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 : 640
total energy-change (2. order) : 0.3709903E+03 (-0.1434812E+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 = 1151.44238369
-Hartree energ DENC = -2942.73064003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43395383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00609575
eigenvalues EBANDS = -270.87414994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.99026979 eV
energy without entropy = 370.99636554 energy(sigma->0) = 370.99230171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3665675E+03 (-0.3545365E+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 = 1151.44238369
-Hartree energ DENC = -2942.73064003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43395383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00382996
eigenvalues EBANDS = -637.45158885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42275660 eV
energy without entropy = 4.41892664 energy(sigma->0) = 4.42147995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001219E+03 (-0.9979068E+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 = 1151.44238369
-Hartree energ DENC = -2942.73064003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43395383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01581080
eigenvalues EBANDS = -737.58544031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69911402 eV
energy without entropy = -95.71492483 energy(sigma->0) = -95.70438429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4725857E+01 (-0.4712136E+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 = 1151.44238369
-Hartree energ DENC = -2942.73064003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43395383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02167623
eigenvalues EBANDS = -742.31716267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42497096 eV
energy without entropy = -100.44664719 energy(sigma->0) = -100.43219637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9660378E-01 (-0.9654227E-01)
number of electron 49.9999842 magnetization
augmentation part 2.6958699 magnetization
Broyden mixing:
rms(total) = 0.22577E+01 rms(broyden)= 0.22568E+01
rms(prec ) = 0.27593E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -2942.73064003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43395383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132468
eigenvalues EBANDS = -742.41341490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52157474 eV
energy without entropy = -100.54289941 energy(sigma->0) = -100.52868296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8580466E+01 (-0.3064023E+01)
number of electron 49.9999866 magnetization
augmentation part 2.1303609 magnetization
Broyden mixing:
rms(total) = 0.11803E+01 rms(broyden)= 0.11800E+01
rms(prec ) = 0.13115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3044.49226153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15407178
PAW double counting = 3139.91425709 -3078.28571700
entropy T*S EENTRO = 0.01835501
eigenvalues EBANDS = -637.32734925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.94110902 eV
energy without entropy = -91.95946403 energy(sigma->0) = -91.94722736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8241096E+00 (-0.1757615E+00)
number of electron 49.9999868 magnetization
augmentation part 2.0394571 magnetization
Broyden mixing:
rms(total) = 0.48022E+00 rms(broyden)= 0.48015E+00
rms(prec ) = 0.58519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
1.1253 1.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3071.44730828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28047644
PAW double counting = 4833.60450216 -4772.10021689
entropy T*S EENTRO = 0.01617065
eigenvalues EBANDS = -611.54815843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11699946 eV
energy without entropy = -91.13317011 energy(sigma->0) = -91.12238968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3755350E+00 (-0.5400075E-01)
number of electron 49.9999867 magnetization
augmentation part 2.0616053 magnetization
Broyden mixing:
rms(total) = 0.16712E+00 rms(broyden)= 0.16710E+00
rms(prec ) = 0.22859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1903 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3086.87740313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50959572
PAW double counting = 5560.99055866 -5499.48614718
entropy T*S EENTRO = 0.01456456
eigenvalues EBANDS = -596.97016797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74146444 eV
energy without entropy = -90.75602900 energy(sigma->0) = -90.74631929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9087269E-01 (-0.1294585E-01)
number of electron 49.9999867 magnetization
augmentation part 2.0624699 magnetization
Broyden mixing:
rms(total) = 0.42240E-01 rms(broyden)= 0.42218E-01
rms(prec ) = 0.87061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
2.3977 1.0886 1.0886 1.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3103.38031845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52840546
PAW double counting = 5866.14470949 -5804.69655943
entropy T*S EENTRO = 0.01421425
eigenvalues EBANDS = -581.33857796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65059175 eV
energy without entropy = -90.66480600 energy(sigma->0) = -90.65532983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1021834E-01 (-0.3796366E-02)
number of electron 49.9999867 magnetization
augmentation part 2.0537541 magnetization
Broyden mixing:
rms(total) = 0.28592E-01 rms(broyden)= 0.28582E-01
rms(prec ) = 0.53998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
2.5126 2.5126 0.9544 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3112.67580512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88768895
PAW double counting = 5880.14104411 -5818.70374066
entropy T*S EENTRO = 0.01437576
eigenvalues EBANDS = -572.38147133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64037341 eV
energy without entropy = -90.65474917 energy(sigma->0) = -90.64516533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4297230E-02 (-0.9681376E-03)
number of electron 49.9999867 magnetization
augmentation part 2.0595037 magnetization
Broyden mixing:
rms(total) = 0.14590E-01 rms(broyden)= 0.14583E-01
rms(prec ) = 0.30312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
2.7222 1.9777 1.6587 0.9719 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3115.20459906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84454988
PAW double counting = 5798.24089083 -5736.76078785
entropy T*S EENTRO = 0.01445722
eigenvalues EBANDS = -569.85671656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64467064 eV
energy without entropy = -90.65912786 energy(sigma->0) = -90.64948971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2725136E-02 (-0.2159811E-03)
number of electron 49.9999867 magnetization
augmentation part 2.0581738 magnetization
Broyden mixing:
rms(total) = 0.84980E-02 rms(broyden)= 0.84970E-02
rms(prec ) = 0.19197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
3.6237 2.5463 2.0375 1.1280 1.1280 0.9954 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3117.87057433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94048447
PAW double counting = 5821.35960648 -5759.88037236
entropy T*S EENTRO = 0.01437041
eigenvalues EBANDS = -567.28844534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64739577 eV
energy without entropy = -90.66176618 energy(sigma->0) = -90.65218591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4110359E-02 (-0.1561846E-03)
number of electron 49.9999867 magnetization
augmentation part 2.0583148 magnetization
Broyden mixing:
rms(total) = 0.61396E-02 rms(broyden)= 0.61380E-02
rms(prec ) = 0.10742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
3.6173 2.3483 2.3483 0.9393 1.1269 1.1269 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3119.62174651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94341531
PAW double counting = 5811.43424090 -5749.94655240
entropy T*S EENTRO = 0.01435475
eigenvalues EBANDS = -565.55275308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65150613 eV
energy without entropy = -90.66586089 energy(sigma->0) = -90.65629105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3208796E-02 (-0.9166556E-04)
number of electron 49.9999867 magnetization
augmentation part 2.0575886 magnetization
Broyden mixing:
rms(total) = 0.37063E-02 rms(broyden)= 0.37031E-02
rms(prec ) = 0.66945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
5.2850 2.6631 2.2606 1.4417 1.1024 1.1024 0.9085 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.27416790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95630158
PAW double counting = 5819.05022525 -5757.56637676
entropy T*S EENTRO = 0.01448172
eigenvalues EBANDS = -564.91271370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65471493 eV
energy without entropy = -90.66919665 energy(sigma->0) = -90.65954217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1939452E-02 (-0.3112163E-04)
number of electron 49.9999867 magnetization
augmentation part 2.0570462 magnetization
Broyden mixing:
rms(total) = 0.39531E-02 rms(broyden)= 0.39523E-02
rms(prec ) = 0.56240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8885
5.8809 2.7430 2.3007 1.8510 1.1102 1.1102 0.9456 0.9456 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.59378760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95804954
PAW double counting = 5821.63338895 -5760.15100319
entropy T*S EENTRO = 0.01447454
eigenvalues EBANDS = -564.59531151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65665438 eV
energy without entropy = -90.67112892 energy(sigma->0) = -90.66147923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1267437E-02 (-0.3089961E-04)
number of electron 49.9999867 magnetization
augmentation part 2.0572376 magnetization
Broyden mixing:
rms(total) = 0.17360E-02 rms(broyden)= 0.17340E-02
rms(prec ) = 0.27244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
6.8102 3.1712 2.5787 1.9504 1.1566 1.1566 1.1985 0.9706 0.9006 1.0225
1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.59064262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95265572
PAW double counting = 5820.17948319 -5758.69647239
entropy T*S EENTRO = 0.01442586
eigenvalues EBANDS = -564.59490646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65792182 eV
energy without entropy = -90.67234767 energy(sigma->0) = -90.66273044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.7187475E-03 (-0.1186420E-04)
number of electron 49.9999867 magnetization
augmentation part 2.0577745 magnetization
Broyden mixing:
rms(total) = 0.13853E-02 rms(broyden)= 0.13845E-02
rms(prec ) = 0.18272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9963
7.0447 3.4994 2.5591 2.1166 1.5421 1.1430 1.1430 0.9293 1.0208 1.0208
0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.48043403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94591606
PAW double counting = 5818.74590113 -5757.26165810
entropy T*S EENTRO = 0.01443043
eigenvalues EBANDS = -564.70033095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65864056 eV
energy without entropy = -90.67307100 energy(sigma->0) = -90.66345071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2595746E-03 (-0.2251444E-05)
number of electron 49.9999867 magnetization
augmentation part 2.0577404 magnetization
Broyden mixing:
rms(total) = 0.85363E-03 rms(broyden)= 0.85357E-03
rms(prec ) = 0.11121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0798
7.5460 4.2050 2.6689 2.4795 1.7860 1.0286 1.0286 1.1562 1.1562 1.0611
1.0611 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.45941262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94468248
PAW double counting = 5817.85022757 -5756.36582495
entropy T*S EENTRO = 0.01443236
eigenvalues EBANDS = -564.72053988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65890014 eV
energy without entropy = -90.67333250 energy(sigma->0) = -90.66371093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1322454E-03 (-0.2090324E-05)
number of electron 49.9999867 magnetization
augmentation part 2.0575700 magnetization
Broyden mixing:
rms(total) = 0.23070E-03 rms(broyden)= 0.23025E-03
rms(prec ) = 0.34078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0155
7.5825 4.3311 2.5996 2.5167 1.8339 1.0343 1.0343 1.1465 1.1465 1.0051
1.0051 0.8921 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.44936239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94476463
PAW double counting = 5818.18705996 -5756.70270759
entropy T*S EENTRO = 0.01444142
eigenvalues EBANDS = -564.73076330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65903238 eV
energy without entropy = -90.67347380 energy(sigma->0) = -90.66384619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2506994E-04 (-0.3886631E-06)
number of electron 49.9999867 magnetization
augmentation part 2.0575617 magnetization
Broyden mixing:
rms(total) = 0.17773E-03 rms(broyden)= 0.17760E-03
rms(prec ) = 0.25131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0799
7.8317 4.7529 2.7225 2.7225 2.1772 1.7640 1.0340 1.0340 1.1621 1.1621
1.0774 1.0774 0.9190 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.44872281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94487771
PAW double counting = 5818.43259524 -5756.94825835
entropy T*S EENTRO = 0.01444077
eigenvalues EBANDS = -564.73152491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65905745 eV
energy without entropy = -90.67349823 energy(sigma->0) = -90.66387105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2449352E-04 (-0.3602397E-06)
number of electron 49.9999867 magnetization
augmentation part 2.0575629 magnetization
Broyden mixing:
rms(total) = 0.19243E-03 rms(broyden)= 0.19240E-03
rms(prec ) = 0.24226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
7.9169 4.8916 2.9005 2.7630 2.1102 1.8506 1.0733 1.0733 1.1348 1.1348
0.9184 0.9184 1.0209 1.0209 0.9614 0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.45233424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94512784
PAW double counting = 5818.46352879 -5756.97926944
entropy T*S EENTRO = 0.01443978
eigenvalues EBANDS = -564.72810957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65908195 eV
energy without entropy = -90.67352173 energy(sigma->0) = -90.66389521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1780854E-05 (-0.4962122E-07)
number of electron 49.9999867 magnetization
augmentation part 2.0575629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.44238369
-Hartree energ DENC = -3120.45512368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94521282
PAW double counting = 5818.45711693 -5756.97287210
entropy T*S EENTRO = 0.01443936
eigenvalues EBANDS = -564.72539195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65908373 eV
energy without entropy = -90.67352309 energy(sigma->0) = -90.66389685
--------------------------------------------------------------------------------------------------------
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 -79.6391 2 -79.6377 3 -79.7173 4 -79.5496 5 -93.1350
6 -93.0830 7 -93.1497 8 -93.2621 9 -39.6583 10 -39.6204
11 -39.6119 12 -39.5902 13 -39.8245 14 -39.6311 15 -40.6899
16 -39.6999 17 -39.6479 18 -40.7981
E-fermi : -5.6649 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2884 2.00000
2 -23.7832 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 369.87279 1315.15505 -533.58760 -71.81042 -83.14699 -605.94588
Hartree 1018.96905 1743.85989 357.62693 -53.91723 -59.63720 -404.17092
E(xc) -204.35261 -203.88797 -205.03660 -0.07279 0.03177 -0.44000
Local -1961.66928 -3617.71423 -418.23233 125.00604 142.95117 994.87500
n-local 15.10704 14.14275 14.60865 1.18735 -1.13709 0.09243
augment 7.32865 7.02835 8.10075 -0.12730 0.12359 0.52559
Kinetic 741.54497 734.89153 765.71065 -2.22207 1.62554 15.89532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6663196 1.0084139 -3.2764985 -1.9564182 0.8107921 0.8315446
in kB -9.0784488 1.6156579 -5.2495317 -3.1345289 1.2990327 1.3322820
external PRESSURE = -4.2374408 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.191E+03 0.774E+02 0.480E+02 -.207E+03 -.877E+02 -.151E+01 0.157E+02 0.104E+02 0.193E-03 -.584E-03 -.209E-03
-.180E+03 -.615E+02 0.418E+02 0.190E+03 0.662E+02 -.359E+02 -.103E+02 -.488E+01 -.611E+01 0.114E-03 0.290E-03 -.344E-04
0.110E+03 0.685E+02 -.178E+03 -.112E+03 -.741E+02 0.195E+03 0.222E+01 0.549E+01 -.165E+02 -.269E-03 -.409E-04 0.824E-03
0.151E+03 -.119E+03 0.885E+02 -.168E+03 0.123E+03 -.106E+03 0.181E+02 -.431E+01 0.177E+02 0.511E-03 0.316E-03 0.341E-03
0.104E+03 0.154E+03 -.110E+02 -.106E+03 -.156E+03 0.107E+02 0.252E+01 0.222E+01 0.140E+00 -.230E-05 0.406E-03 0.407E-03
-.173E+03 0.798E+02 0.506E+02 0.176E+03 -.799E+02 -.515E+02 -.260E+01 0.656E-02 0.881E+00 -.682E-04 -.285E-03 -.199E-04
0.101E+03 -.905E+02 -.143E+03 -.999E+02 0.926E+02 0.146E+03 -.465E+00 -.198E+01 -.279E+01 -.654E-04 -.903E-03 0.871E-03
-.550E+02 -.158E+03 0.812E+02 0.594E+02 0.159E+03 -.845E+02 -.475E+01 -.144E+01 0.321E+01 0.548E-03 0.402E-03 -.239E-03
0.774E+01 0.403E+02 -.316E+02 -.764E+01 -.427E+02 0.335E+02 -.928E-01 0.241E+01 -.206E+01 -.105E-04 -.423E-04 0.518E-04
0.419E+02 0.205E+02 0.303E+02 -.441E+02 -.209E+02 -.325E+02 0.227E+01 0.329E+00 0.219E+01 -.219E-04 -.256E-04 0.452E-06
-.284E+02 0.158E+02 0.459E+02 0.294E+02 -.165E+02 -.488E+02 -.991E+00 0.581E+00 0.295E+01 0.307E-04 -.447E-04 -.688E-04
-.445E+02 0.147E+02 -.263E+02 0.465E+02 -.152E+02 0.284E+02 -.217E+01 0.445E+00 -.220E+01 0.362E-04 -.213E-04 0.299E-04
0.467E+02 -.164E+02 -.233E+02 -.496E+02 0.171E+02 0.239E+02 0.297E+01 -.623E+00 -.912E+00 -.241E-05 -.360E-04 0.105E-03
-.158E+02 -.256E+02 -.488E+02 0.179E+02 0.269E+02 0.511E+02 -.202E+01 -.136E+01 -.204E+01 -.590E-05 -.673E-06 0.888E-04
-.131E+02 -.344E+02 -.986E+01 0.169E+02 0.368E+02 0.115E+02 -.422E+01 -.188E+01 -.168E+01 0.222E-04 0.797E-04 0.521E-05
-.158E+01 -.240E+02 0.504E+02 0.106E+01 0.248E+02 -.535E+02 0.314E+00 -.961E+00 0.302E+01 0.477E-04 0.803E-04 -.604E-04
-.358E+02 -.384E+02 -.976E+01 0.373E+02 0.404E+02 0.112E+02 -.217E+01 -.189E+01 -.109E+01 -.376E-04 0.580E-04 -.268E-04
0.311E+02 -.268E+02 0.876E+01 -.352E+02 0.256E+02 -.102E+02 0.443E+01 0.180E+01 0.154E+01 0.638E-04 0.148E-03 0.206E-04
-----------------------------------------------------------------------------------------------
-.153E+01 -.971E+01 -.673E+01 -.924E-13 0.355E-13 0.249E-13 0.152E+01 0.969E+01 0.672E+01 0.108E-02 -.203E-03 0.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74790 2.25849 4.85890 -0.033752 -0.060651 0.132180
5.71379 4.76430 4.65819 0.207233 -0.214231 -0.153825
3.02698 3.53334 6.52985 -0.048446 -0.081964 0.193606
3.30921 5.76618 5.06025 0.615367 -0.088858 -0.117979
3.31053 2.17092 5.66311 0.135739 -0.070601 -0.120671
6.08055 3.17971 4.57638 0.051072 -0.094634 -0.017475
2.85821 5.16113 6.53789 0.272773 0.079893 -0.077818
4.86090 6.13898 4.47195 -0.341078 -0.252535 -0.049987
3.35474 1.03560 6.62914 0.010944 0.056081 -0.087186
2.23966 2.01152 4.64113 -0.000002 -0.055228 0.024157
6.55496 2.89218 3.19303 0.034386 -0.120796 0.095146
7.12246 2.94679 5.62770 -0.122656 -0.115959 -0.160162
1.45248 5.46794 6.93444 0.065594 0.069619 -0.314095
3.80327 5.78550 7.49673 0.044271 -0.099494 0.271622
3.89399 8.10667 5.28008 -0.333061 0.536101 -0.083626
4.69218 6.57006 3.05839 -0.200595 -0.159533 -0.009952
5.85164 7.10538 5.05934 -0.632725 0.086912 0.378392
3.22741 7.83048 5.03408 0.274936 0.585878 0.097672
-----------------------------------------------------------------------------------
total drift: -0.011935 -0.021407 -0.009776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6590837293 eV
energy without entropy= -90.6735230920 energy(sigma->0) = -90.66389685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.212
2 1.233 2.994 0.004 4.232
3 1.235 2.981 0.005 4.220
4 1.244 2.941 0.006 4.190
5 0.672 0.952 0.305 1.928
6 0.671 0.956 0.312 1.939
7 0.673 0.959 0.303 1.934
8 0.671 0.934 0.290 1.894
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.779
User time (sec): 157.963
System time (sec): 0.816
Elapsed time (sec): 158.885
Maximum memory used (kb): 887476.
Average memory used (kb): N/A
Minor page faults: 177614
Major page faults: 0
Voluntary context switches: 2050