./iterations/neb0_image07_iter238_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:36:25
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 0.476 0.225 0.498- 6 1.64 5 1.64
2 0.594 0.458 0.427- 8 1.64 6 1.64
3 0.311 0.350 0.673- 7 1.64 5 1.65
4 0.350 0.553 0.501- 7 1.64 8 1.66
5 0.335 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.298 0.454- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.648- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.497 0.590 0.432- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.343 0.100 0.676- 5 1.48
10 0.224 0.198 0.485- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.285 0.562- 6 1.49
13 0.147 0.548 0.647- 7 1.48
14 0.366 0.580 0.756- 7 1.49
15 0.340 0.927 0.504- 18 0.75
16 0.470 0.635 0.293- 8 1.48
17 0.561 0.694 0.516- 8 1.49
18 0.312 0.873 0.548- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475774640 0.224755810 0.497899970
0.593700540 0.457880830 0.427055750
0.310663170 0.350101430 0.672813500
0.350421690 0.553351120 0.500704370
0.335494020 0.214498060 0.582713320
0.615639340 0.297547420 0.454071830
0.291084300 0.511289530 0.647712380
0.496735170 0.589889800 0.431537510
0.342934060 0.100323670 0.676410470
0.224072580 0.198367190 0.485420580
0.659922730 0.232973120 0.328141590
0.716936770 0.284823700 0.562374310
0.147230670 0.548076980 0.647180320
0.366154300 0.579919440 0.756427060
0.340371250 0.927070570 0.504361100
0.469545370 0.634763350 0.293081410
0.561369260 0.694210600 0.515546040
0.312036030 0.872675180 0.547606240
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)
0.47577464 0.22475581 0.49789997
0.59370054 0.45788083 0.42705575
0.31066317 0.35010143 0.67281350
0.35042169 0.55335112 0.50070437
0.33549402 0.21449806 0.58271332
0.61563934 0.29754742 0.45407183
0.29108430 0.51128953 0.64771238
0.49673517 0.58988980 0.43153751
0.34293406 0.10032367 0.67641047
0.22407258 0.19836719 0.48542058
0.65992273 0.23297312 0.32814159
0.71693677 0.28482370 0.56237431
0.14723067 0.54807698 0.64718032
0.36615430 0.57991944 0.75642706
0.34037125 0.92707057 0.50436110
0.46954537 0.63476335 0.29308141
0.56136926 0.69421060 0.51554604
0.31203603 0.87267518 0.54760624
position of ions in cartesian coordinates (Angst):
4.75774640 2.24755810 4.97899970
5.93700540 4.57880830 4.27055750
3.10663170 3.50101430 6.72813500
3.50421690 5.53351120 5.00704370
3.35494020 2.14498060 5.82713320
6.15639340 2.97547420 4.54071830
2.91084300 5.11289530 6.47712380
4.96735170 5.89889800 4.31537510
3.42934060 1.00323670 6.76410470
2.24072580 1.98367190 4.85420580
6.59922730 2.32973120 3.28141590
7.16936770 2.84823700 5.62374310
1.47230670 5.48076980 6.47180320
3.66154300 5.79919440 7.56427060
3.40371250 9.27070570 5.04361100
4.69545370 6.34763350 2.93081410
5.61369260 6.94210600 5.15546040
3.12036030 8.72675180 5.47606240
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1349
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3718874E+03 (-0.1432731E+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 = 1100.25107448
-Hartree energ DENC = -2890.78692001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19009123
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00436888
eigenvalues EBANDS = -270.48731010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.88738471 eV
energy without entropy = 371.89175359 energy(sigma->0) = 371.88884101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680187E+03 (-0.3561412E+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 = 1100.25107448
-Hartree energ DENC = -2890.78692001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19009123
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00845284
eigenvalues EBANDS = -638.51887290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86864364 eV
energy without entropy = 3.86019080 energy(sigma->0) = 3.86582603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1004253E+03 (-0.1000938E+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 = 1100.25107448
-Hartree energ DENC = -2890.78692001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19009123
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523686
eigenvalues EBANDS = -738.95100218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55670162 eV
energy without entropy = -96.57193849 energy(sigma->0) = -96.56178058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4599254E+01 (-0.4586598E+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 = 1100.25107448
-Hartree energ DENC = -2890.78692001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19009123
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01910432
eigenvalues EBANDS = -743.55412346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15595545 eV
energy without entropy = -101.17505977 energy(sigma->0) = -101.16232356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9239730E-01 (-0.9233700E-01)
number of electron 50.0000010 magnetization
augmentation part 2.6964555 magnetization
Broyden mixing:
rms(total) = 0.22735E+01 rms(broyden)= 0.22726E+01
rms(prec ) = 0.27753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -2890.78692001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19009123
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01878982
eigenvalues EBANDS = -743.64620627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24835276 eV
energy without entropy = -101.26714258 energy(sigma->0) = -101.25461603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8649173E+01 (-0.3071907E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1289918 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11897E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -2992.52143737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01210263
PAW double counting = 3163.27469127 -3101.66410797
entropy T*S EENTRO = 0.02044604
eigenvalues EBANDS = -638.60710005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59917977 eV
energy without entropy = -92.61962581 energy(sigma->0) = -92.60599512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8599502E+00 (-0.1747127E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0422856 magnetization
Broyden mixing:
rms(total) = 0.48035E+00 rms(broyden)= 0.48029E+00
rms(prec ) = 0.58386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1164 1.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3019.20549546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19736410
PAW double counting = 4891.85053539 -4830.36835601
entropy T*S EENTRO = 0.01878743
eigenvalues EBANDS = -613.11829067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73922954 eV
energy without entropy = -91.75801697 energy(sigma->0) = -91.74549202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3749400E+00 (-0.5428096E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0623569 magnetization
Broyden mixing:
rms(total) = 0.16168E+00 rms(broyden)= 0.16167E+00
rms(prec ) = 0.22071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1950 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3034.79633792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49119117
PAW double counting = 5670.14207768 -5608.67113956
entropy T*S EENTRO = 0.01667873
eigenvalues EBANDS = -598.43298527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36428949 eV
energy without entropy = -91.38096823 energy(sigma->0) = -91.36984907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8137408E-01 (-0.1307701E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0636777 magnetization
Broyden mixing:
rms(total) = 0.42005E-01 rms(broyden)= 0.41984E-01
rms(prec ) = 0.84922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
2.4309 1.0948 1.0948 1.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3050.54704332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49039208
PAW double counting = 5972.77222746 -5911.35661010
entropy T*S EENTRO = 0.01617332
eigenvalues EBANDS = -583.54428053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28291542 eV
energy without entropy = -91.29908874 energy(sigma->0) = -91.28830653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8872091E-02 (-0.3989392E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0539910 magnetization
Broyden mixing:
rms(total) = 0.28665E-01 rms(broyden)= 0.28654E-01
rms(prec ) = 0.52326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.4955 2.4955 0.9617 1.1651 1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3060.12105791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86205876
PAW double counting = 5985.52847912 -5924.12488537
entropy T*S EENTRO = 0.01674721
eigenvalues EBANDS = -574.32161082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27404333 eV
energy without entropy = -91.29079054 energy(sigma->0) = -91.27962573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4499202E-02 (-0.1207552E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0610070 magnetization
Broyden mixing:
rms(total) = 0.14795E-01 rms(broyden)= 0.14786E-01
rms(prec ) = 0.30004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
2.7540 1.8989 1.8177 0.9698 1.1682 1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3061.82088387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78684567
PAW double counting = 5905.77401585 -5844.32446336
entropy T*S EENTRO = 0.01703311
eigenvalues EBANDS = -572.59731560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27854253 eV
energy without entropy = -91.29557564 energy(sigma->0) = -91.28422023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2886361E-02 (-0.2610160E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0595941 magnetization
Broyden mixing:
rms(total) = 0.84633E-02 rms(broyden)= 0.84624E-02
rms(prec ) = 0.18058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
3.7521 2.5647 2.0668 1.1489 1.1489 0.9618 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3064.76299558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89407091
PAW double counting = 5930.09824404 -5868.65128058
entropy T*S EENTRO = 0.01686438
eigenvalues EBANDS = -569.76255774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28142889 eV
energy without entropy = -91.29829328 energy(sigma->0) = -91.28705035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3893988E-02 (-0.1593955E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0588237 magnetization
Broyden mixing:
rms(total) = 0.55129E-02 rms(broyden)= 0.55109E-02
rms(prec ) = 0.97428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
3.7476 2.4490 2.1486 0.9358 1.1095 1.1095 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3066.44688591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89931989
PAW double counting = 5921.99189855 -5860.53938809
entropy T*S EENTRO = 0.01685376
eigenvalues EBANDS = -568.09334677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28532288 eV
energy without entropy = -91.30217664 energy(sigma->0) = -91.29094080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2701952E-02 (-0.7312430E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0597300 magnetization
Broyden mixing:
rms(total) = 0.42869E-02 rms(broyden)= 0.42850E-02
rms(prec ) = 0.71205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
5.1252 2.4611 2.4611 1.1271 1.1271 0.9064 1.2222 1.2222 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3066.70598989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89614086
PAW double counting = 5924.18589901 -5862.73406744
entropy T*S EENTRO = 0.01717114
eigenvalues EBANDS = -567.83340419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28802483 eV
energy without entropy = -91.30519597 energy(sigma->0) = -91.29374855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2038551E-02 (-0.4503470E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0586032 magnetization
Broyden mixing:
rms(total) = 0.37387E-02 rms(broyden)= 0.37371E-02
rms(prec ) = 0.53614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
5.8482 2.7331 2.2193 1.9511 1.1310 1.1310 0.9434 0.9434 0.8929 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.18057606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90683897
PAW double counting = 5930.62465734 -5869.17701977
entropy T*S EENTRO = 0.01717719
eigenvalues EBANDS = -567.36736673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29006338 eV
energy without entropy = -91.30724057 energy(sigma->0) = -91.29578911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8463724E-03 (-0.1480342E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0585095 magnetization
Broyden mixing:
rms(total) = 0.15794E-02 rms(broyden)= 0.15783E-02
rms(prec ) = 0.26576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
6.7943 3.1137 2.5161 1.9369 1.1765 1.1765 1.2004 0.9423 1.0417 1.0032
1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.15464016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90041461
PAW double counting = 5928.61830389 -5867.16981468
entropy T*S EENTRO = 0.01707012
eigenvalues EBANDS = -567.38846921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29090975 eV
energy without entropy = -91.30797988 energy(sigma->0) = -91.29659980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8958473E-03 (-0.1924136E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0589093 magnetization
Broyden mixing:
rms(total) = 0.18637E-02 rms(broyden)= 0.18624E-02
rms(prec ) = 0.24234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
7.0871 3.5088 2.5604 2.1633 1.5341 1.1417 1.1417 0.9260 0.9667 0.9667
0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.08843187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89634322
PAW double counting = 5927.66546417 -5866.21548944
entropy T*S EENTRO = 0.01696913
eigenvalues EBANDS = -567.45288651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29180560 eV
energy without entropy = -91.30877474 energy(sigma->0) = -91.29746198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1965907E-03 (-0.2765438E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0587660 magnetization
Broyden mixing:
rms(total) = 0.98390E-03 rms(broyden)= 0.98377E-03
rms(prec ) = 0.12351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9994
7.2072 3.7237 2.4770 2.4770 1.6646 1.0782 1.0782 1.1202 1.1202 1.1101
1.1101 0.9413 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.08647054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89548574
PAW double counting = 5926.75113889 -5865.30118995
entropy T*S EENTRO = 0.01702654
eigenvalues EBANDS = -567.45421855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29200219 eV
energy without entropy = -91.30902873 energy(sigma->0) = -91.29767771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1309877E-03 (-0.2815804E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0587421 magnetization
Broyden mixing:
rms(total) = 0.31127E-03 rms(broyden)= 0.30999E-03
rms(prec ) = 0.42903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
7.5540 4.3308 2.5614 2.5614 1.9615 1.0767 1.0767 1.1386 1.1386 1.1406
1.0136 1.0136 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.06063273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89434605
PAW double counting = 5926.33127724 -5864.88097526
entropy T*S EENTRO = 0.01704935
eigenvalues EBANDS = -567.47942351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29213318 eV
energy without entropy = -91.30918253 energy(sigma->0) = -91.29781630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3672563E-04 (-0.3197616E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0587076 magnetization
Broyden mixing:
rms(total) = 0.28055E-03 rms(broyden)= 0.28049E-03
rms(prec ) = 0.35985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
7.7105 4.5266 2.6827 2.5666 1.9511 1.0813 1.0813 1.1590 1.1590 1.0411
1.0411 1.1706 0.9894 0.9894 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.06484392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89501772
PAW double counting = 5926.76556880 -5865.31545047
entropy T*S EENTRO = 0.01704813
eigenvalues EBANDS = -567.47573583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29216991 eV
energy without entropy = -91.30921803 energy(sigma->0) = -91.29785261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1519229E-04 (-0.1535140E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0586682 magnetization
Broyden mixing:
rms(total) = 0.22817E-03 rms(broyden)= 0.22813E-03
rms(prec ) = 0.29093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0095
7.8568 4.7668 2.7591 2.5157 2.0091 1.6446 1.1001 1.1001 1.1806 1.1806
1.1058 1.1058 1.0140 1.0140 0.8995 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.07041289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89539707
PAW double counting = 5926.77024379 -5865.32025933
entropy T*S EENTRO = 0.01704577
eigenvalues EBANDS = -567.47042519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29218510 eV
energy without entropy = -91.30923087 energy(sigma->0) = -91.29786702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.8573695E-05 (-0.9681839E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0586682 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.25107448
-Hartree energ DENC = -3067.06907926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89537127
PAW double counting = 5926.72333060 -5865.27336214
entropy T*S EENTRO = 0.01703700
eigenvalues EBANDS = -567.47171682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29219367 eV
energy without entropy = -91.30923067 energy(sigma->0) = -91.29787267
--------------------------------------------------------------------------------------------------------
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 -79.7545 2 -79.7545 3 -79.6745 4 -79.7128 5 -93.1203
6 -93.1606 7 -93.0912 8 -93.1828 9 -39.6835 10 -39.6531
11 -39.6778 12 -39.6694 13 -39.6847 14 -39.6567 15 -40.5690
16 -39.7822 17 -39.7123 18 -40.5532
E-fermi : -5.7330 XC(G=0): -2.5766 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3531 2.00000
2 -23.8253 2.00000
3 -23.7985 2.00000
4 -23.2615 2.00000
5 -14.2743 2.00000
6 -13.0812 2.00000
7 -13.0219 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
13.692 -16.778 -0.030 -0.020 -0.001 0.038 0.025 0.001
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-0.020 0.026 0.013 -10.261 0.062 -0.018 12.677 -0.082
-0.001 0.001 -0.040 0.062 -10.366 0.053 -0.082 12.817
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0.001 -0.001 0.053 -0.082 12.817 -0.072 0.111 -15.770
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.108 0.067 0.003 0.043 0.027 0.001
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0.001 0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 320.92740 1175.33008 -396.00848 -82.91635 -148.68370 -679.98655
Hartree 978.26094 1640.45111 448.35151 -59.66536 -94.17095 -442.92163
E(xc) -204.55727 -204.12182 -204.95798 0.02232 -0.18041 -0.60752
Local -1874.67109 -3375.83730 -643.04738 142.94125 235.08605 1099.80449
n-local 14.72634 14.81237 15.82634 -0.65513 0.57110 1.08788
augment 7.45542 6.97606 7.92138 0.07967 0.16865 0.69070
Kinetic 747.38152 733.14517 761.85414 0.16704 7.18520 21.66550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9436815 -1.7112635 -2.5274165 -0.0265508 -0.0240514 -0.2671137
in kB -4.7162997 -2.7417475 -4.0493694 -0.0425391 -0.0385346 -0.4279635
external PRESSURE = -3.8358055 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.177E+03 0.569E+02 0.377E+02 -.189E+03 -.651E+02 0.252E+00 0.123E+02 0.830E+01 0.504E-04 -.235E-03 0.314E-04
-.182E+03 -.645E+02 0.973E+02 0.197E+03 0.697E+02 -.103E+03 -.148E+02 -.524E+01 0.607E+01 0.227E-03 0.117E-03 -.169E-03
0.957E+02 0.518E+02 -.204E+03 -.963E+02 -.571E+02 0.226E+03 0.534E+00 0.522E+01 -.223E+02 -.155E-03 -.712E-04 0.809E-03
0.128E+03 -.127E+03 0.845E+02 -.144E+03 0.129E+03 -.100E+03 0.164E+02 -.157E+01 0.155E+02 -.782E-04 0.209E-03 0.109E-03
0.103E+03 0.147E+03 -.209E+02 -.105E+03 -.149E+03 0.212E+02 0.262E+01 0.269E+01 -.296E+00 -.256E-03 0.380E-03 0.550E-03
-.166E+03 0.876E+02 0.387E+02 0.169E+03 -.894E+02 -.390E+02 -.296E+01 0.172E+01 0.320E+00 0.117E-03 0.282E-03 -.109E-03
0.103E+03 -.107E+03 -.126E+03 -.104E+03 0.109E+03 0.128E+03 0.745E+00 -.211E+01 -.154E+01 -.220E-04 -.520E-03 0.402E-03
-.533E+02 -.159E+03 0.817E+02 0.540E+02 0.162E+03 -.823E+02 -.929E+00 -.321E+01 0.888E+00 0.211E-03 -.470E-04 -.800E-04
0.647E+01 0.398E+02 -.333E+02 -.627E+01 -.423E+02 0.355E+02 -.154E+00 0.252E+01 -.206E+01 -.331E-04 -.449E-04 0.547E-04
0.436E+02 0.198E+02 0.277E+02 -.460E+02 -.202E+02 -.298E+02 0.238E+01 0.344E+00 0.207E+01 -.366E-04 -.510E-05 0.264E-04
-.271E+02 0.258E+02 0.417E+02 0.281E+02 -.272E+02 -.445E+02 -.948E+00 0.141E+01 0.274E+01 0.257E-04 -.163E-04 -.569E-04
-.440E+02 0.125E+02 -.282E+02 0.461E+02 -.128E+02 0.305E+02 -.217E+01 0.255E+00 -.230E+01 0.351E-04 0.186E-04 0.319E-04
0.495E+02 -.191E+02 -.116E+02 -.527E+02 0.198E+02 0.116E+02 0.310E+01 -.808E+00 0.257E-01 -.328E-05 -.168E-04 0.720E-04
-.108E+02 -.289E+02 -.463E+02 0.124E+02 0.304E+02 0.487E+02 -.159E+01 -.144E+01 -.233E+01 -.161E-04 0.128E-04 0.617E-04
-.458E+00 -.793E+01 0.156E+02 0.237E+01 0.115E+02 -.185E+02 -.191E+01 -.365E+01 0.291E+01 0.200E-04 -.381E-04 0.396E-04
0.281E+01 -.257E+02 0.489E+02 -.341E+01 0.267E+02 -.520E+02 0.605E+00 -.974E+00 0.303E+01 0.181E-04 0.381E-04 -.499E-04
-.281E+02 -.411E+02 -.163E+02 0.295E+02 0.434E+02 0.181E+02 -.137E+01 -.223E+01 -.181E+01 -.252E-04 0.428E-04 -.607E-06
0.164E+02 0.102E+02 -.127E+02 -.183E+02 -.139E+02 0.156E+02 0.191E+01 0.366E+01 -.292E+01 0.436E-04 0.168E-04 0.209E-04
-----------------------------------------------------------------------------------------------
-.173E+01 -.892E+01 -.636E+01 0.000E+00 -.888E-14 0.497E-13 0.169E+01 0.891E+01 0.638E+01 0.123E-03 0.123E-03 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75775 2.24756 4.97900 -0.097509 -0.091434 0.086081
5.93701 4.57881 4.27056 -0.010473 0.043886 -0.025785
3.10663 3.50101 6.72813 -0.034022 -0.082143 -0.038714
3.50422 5.53351 5.00704 0.329454 0.126441 -0.301567
3.35494 2.14498 5.82713 -0.013256 0.079766 0.040698
6.15639 2.97547 4.54072 0.054451 0.005480 -0.033183
2.91084 5.11290 6.47712 -0.104578 0.079266 0.237352
4.96735 5.89890 4.31538 -0.285768 -0.053104 0.193937
3.42934 1.00324 6.76410 0.046447 0.007326 0.083103
2.24073 1.98367 4.85421 0.007713 -0.027074 -0.045725
6.59923 2.32973 3.28142 0.057797 0.003526 -0.044949
7.16937 2.84824 5.62374 -0.010453 -0.055108 0.016237
1.47231 5.48077 6.47180 -0.035967 -0.059188 0.038420
3.66154 5.79919 7.56427 -0.004885 0.064207 -0.005531
3.40371 9.27071 5.04361 0.003315 -0.076431 -0.048075
4.69545 6.34763 2.93081 0.008238 0.044600 -0.060055
5.61369 6.94211 5.15546 0.097571 0.021375 -0.056238
3.12036 8.72675 5.47606 -0.008076 -0.031390 -0.036005
-----------------------------------------------------------------------------------
total drift: -0.036036 -0.011901 0.024143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2921936719 eV
energy without entropy= -91.3092306710 energy(sigma->0) = -91.29787267
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.220
2 1.234 2.980 0.005 4.219
3 1.239 2.968 0.006 4.213
4 1.239 2.964 0.006 4.209
5 0.674 0.958 0.306 1.937
6 0.672 0.957 0.311 1.940
7 0.675 0.965 0.308 1.949
8 0.674 0.954 0.302 1.930
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.773
User time (sec): 158.929
System time (sec): 0.844
Elapsed time (sec): 159.999
Maximum memory used (kb): 892244.
Average memory used (kb): N/A
Minor page faults: 154480
Major page faults: 0
Voluntary context switches: 4161