iterations/neb0_image08_iter299_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 10:27:19
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 0.474 0.211 0.494- 5 1.64 6 1.65
2 0.577 0.452 0.432- 6 1.63 8 1.64
3 0.320 0.356 0.661- 7 1.64 5 1.64
4 0.357 0.581 0.516- 8 1.64 7 1.65
5 0.335 0.214 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.611 0.294 0.453- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.295 0.518 0.656- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.503 0.598 0.442- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.337 0.106 0.683- 5 1.49
10 0.222 0.198 0.484- 5 1.49
11 0.663 0.240 0.324- 6 1.49
12 0.709 0.280 0.564- 6 1.49
13 0.150 0.546 0.660- 7 1.49
14 0.366 0.579 0.772- 7 1.49
15 0.320 0.909 0.467- 18 0.75
16 0.480 0.649 0.305- 8 1.49
17 0.590 0.689 0.522- 8 1.49
18 0.300 0.855 0.515- 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)
0.474211420 0.210934360 0.494137820
0.577437580 0.452297660 0.431628130
0.320136210 0.356377120 0.661276150
0.357385970 0.580560200 0.516125820
0.334711190 0.213886700 0.580642020
0.610611960 0.293668970 0.453028100
0.295488450 0.518077810 0.656211190
0.502811970 0.597880110 0.442360610
0.337169470 0.105606310 0.682527900
0.222413140 0.198076040 0.484282640
0.662702690 0.239554010 0.324250040
0.709350230 0.279906980 0.563966350
0.149582450 0.545799420 0.660008680
0.366295570 0.578573020 0.772144540
0.320268000 0.908579880 0.467112350
0.479520880 0.649189900 0.304573890
0.590202130 0.688953630 0.521873640
0.299786830 0.854595640 0.514907950
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)
0.47421142 0.21093436 0.49413782
0.57743758 0.45229766 0.43162813
0.32013621 0.35637712 0.66127615
0.35738597 0.58056020 0.51612582
0.33471119 0.21388670 0.58064202
0.61061196 0.29366897 0.45302810
0.29548845 0.51807781 0.65621119
0.50281197 0.59788011 0.44236061
0.33716947 0.10560631 0.68252790
0.22241314 0.19807604 0.48428264
0.66270269 0.23955401 0.32425004
0.70935023 0.27990698 0.56396635
0.14958245 0.54579942 0.66000868
0.36629557 0.57857302 0.77214454
0.32026800 0.90857988 0.46711235
0.47952088 0.64918990 0.30457389
0.59020213 0.68895363 0.52187364
0.29978683 0.85459564 0.51490795
position of ions in cartesian coordinates (Angst):
4.74211420 2.10934360 4.94137820
5.77437580 4.52297660 4.31628130
3.20136210 3.56377120 6.61276150
3.57385970 5.80560200 5.16125820
3.34711190 2.13886700 5.80642020
6.10611960 2.93668970 4.53028100
2.95488450 5.18077810 6.56211190
5.02811970 5.97880110 4.42360610
3.37169470 1.05606310 6.82527900
2.22413140 1.98076040 4.84282640
6.62702690 2.39554010 3.24250040
7.09350230 2.79906980 5.63966350
1.49582450 5.45799420 6.60008680
3.66295570 5.78573020 7.72144540
3.20268000 9.08579880 4.67112350
4.79520880 6.49189900 3.04573890
5.90202130 6.88953630 5.21873640
2.99786830 8.54595640 5.14907950
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1341
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3749474E+03 (-0.1428577E+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 = 1093.88130598
-Hartree energ DENC = -2884.71579989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11104003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169996
eigenvalues EBANDS = -267.05569579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.94736829 eV
energy without entropy = 374.94566832 energy(sigma->0) = 374.94680163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706802E+03 (-0.3592696E+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 = 1093.88130598
-Hartree energ DENC = -2884.71579989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11104003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00635251
eigenvalues EBANDS = -637.74058962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.26712700 eV
energy without entropy = 4.26077449 energy(sigma->0) = 4.26500950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1007198E+03 (-0.1003821E+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 = 1093.88130598
-Hartree energ DENC = -2884.71579989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11104003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01376248
eigenvalues EBANDS = -738.46777612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45264953 eV
energy without entropy = -96.46641201 energy(sigma->0) = -96.45723703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4784748E+01 (-0.4773758E+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 = 1093.88130598
-Hartree energ DENC = -2884.71579989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11104003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01655120
eigenvalues EBANDS = -743.25531257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23739727 eV
energy without entropy = -101.25394846 energy(sigma->0) = -101.24291433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9449228E-01 (-0.9445332E-01)
number of electron 50.0000034 magnetization
augmentation part 2.7059445 magnetization
Broyden mixing:
rms(total) = 0.22747E+01 rms(broyden)= 0.22738E+01
rms(prec ) = 0.27775E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -2884.71579989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11104003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01631119
eigenvalues EBANDS = -743.34956484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33188954 eV
energy without entropy = -101.34820073 energy(sigma->0) = -101.33732661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8687343E+01 (-0.3096964E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1394250 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
1.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -2986.95157379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94675803
PAW double counting = 3162.08252986 -3100.48279360
entropy T*S EENTRO = 0.01728868
eigenvalues EBANDS = -637.77321334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64454698 eV
energy without entropy = -92.66183566 energy(sigma->0) = -92.65030987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8652126E+00 (-0.1713880E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0523038 magnetization
Broyden mixing:
rms(total) = 0.47916E+00 rms(broyden)= 0.47910E+00
rms(prec ) = 0.58273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1127 1.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3013.61319535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13728713
PAW double counting = 4890.08431050 -4828.61902471
entropy T*S EENTRO = 0.01521855
eigenvalues EBANDS = -612.30038767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77933437 eV
energy without entropy = -91.79455292 energy(sigma->0) = -91.78440722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3735514E+00 (-0.5292875E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0706980 magnetization
Broyden mixing:
rms(total) = 0.16398E+00 rms(broyden)= 0.16397E+00
rms(prec ) = 0.22331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1962 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3029.24933054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43270681
PAW double counting = 5656.55159014 -5595.10016854
entropy T*S EENTRO = 0.01373995
eigenvalues EBANDS = -597.57077797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40578297 eV
energy without entropy = -91.41952292 energy(sigma->0) = -91.41036296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8374713E-01 (-0.1306041E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0728539 magnetization
Broyden mixing:
rms(total) = 0.42330E-01 rms(broyden)= 0.42309E-01
rms(prec ) = 0.85601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
2.4651 1.0954 1.0954 1.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3045.10526526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43905599
PAW double counting = 5960.64642559 -5899.24920094
entropy T*S EENTRO = 0.01357076
eigenvalues EBANDS = -582.58307916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32203584 eV
energy without entropy = -91.33560660 energy(sigma->0) = -91.32655943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8898555E-02 (-0.4567279E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0624201 magnetization
Broyden mixing:
rms(total) = 0.30276E-01 rms(broyden)= 0.30265E-01
rms(prec ) = 0.53031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
2.4993 2.4993 0.9589 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3055.27761347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83442162
PAW double counting = 5972.08452986 -5910.70124827
entropy T*S EENTRO = 0.01386558
eigenvalues EBANDS = -572.78354978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31313729 eV
energy without entropy = -91.32700287 energy(sigma->0) = -91.31775915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5035646E-02 (-0.1467372E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0704943 magnetization
Broyden mixing:
rms(total) = 0.15976E-01 rms(broyden)= 0.15966E-01
rms(prec ) = 0.30800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
2.8230 2.0572 1.8499 0.9452 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3056.28417531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72279266
PAW double counting = 5886.03615267 -5824.60196276
entropy T*S EENTRO = 0.01387577
eigenvalues EBANDS = -571.72131315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31817294 eV
energy without entropy = -91.33204870 energy(sigma->0) = -91.32279819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2651273E-02 (-0.2817469E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0702520 magnetization
Broyden mixing:
rms(total) = 0.11300E-01 rms(broyden)= 0.11299E-01
rms(prec ) = 0.19574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
3.9728 2.5757 2.0990 1.1660 1.1660 0.9472 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3059.32111070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82911565
PAW double counting = 5908.49969002 -5847.06572892
entropy T*S EENTRO = 0.01385863
eigenvalues EBANDS = -568.79310606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32082421 eV
energy without entropy = -91.33468283 energy(sigma->0) = -91.32544375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4030951E-02 (-0.3018179E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0661913 magnetization
Broyden mixing:
rms(total) = 0.61041E-02 rms(broyden)= 0.60977E-02
rms(prec ) = 0.98521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
4.1589 2.4683 2.2328 0.9913 1.1820 1.0763 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.38766971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86424112
PAW double counting = 5914.75226684 -5853.32223366
entropy T*S EENTRO = 0.01392184
eigenvalues EBANDS = -566.76183877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32485516 eV
energy without entropy = -91.33877700 energy(sigma->0) = -91.32949577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3088618E-02 (-0.8982169E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0680882 magnetization
Broyden mixing:
rms(total) = 0.26773E-02 rms(broyden)= 0.26747E-02
rms(prec ) = 0.50895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
5.7468 2.6934 2.4179 1.7254 0.9330 1.0482 1.0482 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.46623088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84860923
PAW double counting = 5912.81887174 -5851.38527696
entropy T*S EENTRO = 0.01398177
eigenvalues EBANDS = -566.67435585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32794378 eV
energy without entropy = -91.34192555 energy(sigma->0) = -91.33260437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1734404E-02 (-0.2192069E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0678315 magnetization
Broyden mixing:
rms(total) = 0.20822E-02 rms(broyden)= 0.20816E-02
rms(prec ) = 0.34058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
6.1248 2.7540 2.1558 2.1558 0.9654 0.9654 1.1540 1.1540 1.0566 1.0566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.73208405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85190255
PAW double counting = 5914.66285200 -5853.23178270
entropy T*S EENTRO = 0.01399056
eigenvalues EBANDS = -566.41101373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32967818 eV
energy without entropy = -91.34366874 energy(sigma->0) = -91.33434170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9148907E-03 (-0.1211241E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0680987 magnetization
Broyden mixing:
rms(total) = 0.12181E-02 rms(broyden)= 0.12172E-02
rms(prec ) = 0.20241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
6.9692 3.3638 2.5446 2.0893 1.5239 0.9463 0.9463 1.1181 1.1181 1.0415
1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.63830677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84317163
PAW double counting = 5911.45344440 -5850.02078472
entropy T*S EENTRO = 0.01395476
eigenvalues EBANDS = -566.49852954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33059307 eV
energy without entropy = -91.34454783 energy(sigma->0) = -91.33524466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5450109E-03 (-0.7806535E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0676252 magnetization
Broyden mixing:
rms(total) = 0.12319E-02 rms(broyden)= 0.12313E-02
rms(prec ) = 0.16253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.1069 3.4422 2.5416 2.1390 1.6238 1.1333 1.1333 0.9724 0.9724 0.9412
0.9412 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.68555822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84630865
PAW double counting = 5913.42696160 -5851.99531740
entropy T*S EENTRO = 0.01395283
eigenvalues EBANDS = -566.45394271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33113808 eV
energy without entropy = -91.34509092 energy(sigma->0) = -91.33578903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8496965E-04 (-0.7962130E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0676663 magnetization
Broyden mixing:
rms(total) = 0.62369E-03 rms(broyden)= 0.62360E-03
rms(prec ) = 0.87322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0785
7.3977 4.0144 2.4844 2.4844 1.8475 1.1562 1.1562 1.1651 1.1651 1.1210
1.1210 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.66368280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84514809
PAW double counting = 5912.47272009 -5851.04082559
entropy T*S EENTRO = 0.01396685
eigenvalues EBANDS = -566.47500687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33122305 eV
energy without entropy = -91.34518991 energy(sigma->0) = -91.33587867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1531130E-03 (-0.4486727E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0676724 magnetization
Broyden mixing:
rms(total) = 0.85631E-03 rms(broyden)= 0.85547E-03
rms(prec ) = 0.10890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.5680 4.3356 2.5210 2.5210 1.8836 1.1726 1.1726 1.1541 1.1541 1.1103
0.9442 1.0322 1.0322 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.63527523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84423961
PAW double counting = 5911.36707873 -5849.93515078
entropy T*S EENTRO = 0.01398356
eigenvalues EBANDS = -566.50270922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33137617 eV
energy without entropy = -91.34535972 energy(sigma->0) = -91.33603735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6951552E-05 (-0.3915882E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0676724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.88130598
-Hartree energ DENC = -3061.64519293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84478976
PAW double counting = 5911.82684676 -5850.39498345
entropy T*S EENTRO = 0.01397247
eigenvalues EBANDS = -566.49327290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33138312 eV
energy without entropy = -91.34535558 energy(sigma->0) = -91.33604061
--------------------------------------------------------------------------------------------------------
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 -79.6572 2 -79.6964 3 -79.7373 4 -79.7233 5 -93.1318
6 -93.1437 7 -93.1786 8 -93.1358 9 -39.6559 10 -39.6506
11 -39.6616 12 -39.6098 13 -39.7626 14 -39.7127 15 -40.4488
16 -39.6642 17 -39.6364 18 -40.4591
E-fermi : -5.6853 XC(G=0): -2.5857 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.7912 2.00000
3 -23.7787 2.00000
4 -23.2257 2.00000
5 -14.3110 2.00000
6 -13.1841 2.00000
7 -12.9627 2.00000
8 -11.0769 2.00000
9 -10.2885 2.00000
10 -9.6041 2.00000
11 -9.3115 2.00000
12 -9.2218 2.00000
13 -9.1527 2.00000
14 -9.0822 2.00000
15 -8.7340 2.00000
16 -8.6265 2.00000
17 -8.2037 2.00000
18 -7.5929 2.00000
19 -7.4499 2.00000
20 -7.2391 2.00000
21 -7.0591 2.00000
22 -6.8122 2.00000
23 -6.1928 2.00196
24 -6.1513 2.00478
25 -5.8490 1.98925
26 0.1728 0.00000
27 0.3689 0.00000
28 0.5514 0.00000
29 0.5942 0.00000
30 0.7628 0.00000
31 1.3107 0.00000
32 1.3603 0.00000
33 1.5155 0.00000
34 1.5613 0.00000
35 1.8083 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3306 2.00000
2 -23.7917 2.00000
3 -23.7792 2.00000
4 -23.2261 2.00000
5 -14.3112 2.00000
6 -13.1844 2.00000
7 -12.9632 2.00000
8 -11.0774 2.00000
9 -10.2871 2.00000
10 -9.6055 2.00000
11 -9.3109 2.00000
12 -9.2242 2.00000
13 -9.1530 2.00000
14 -9.0827 2.00000
15 -8.7336 2.00000
16 -8.6272 2.00000
17 -8.2043 2.00000
18 -7.5937 2.00000
19 -7.4512 2.00000
20 -7.2399 2.00000
21 -7.0597 2.00000
22 -6.8135 2.00000
23 -6.1922 2.00198
24 -6.1512 2.00479
25 -5.8543 2.00142
26 0.3234 0.00000
27 0.3389 0.00000
28 0.5509 0.00000
29 0.7318 0.00000
30 0.7478 0.00000
31 0.9228 0.00000
32 1.3875 0.00000
33 1.5064 0.00000
34 1.5814 0.00000
35 1.7686 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3306 2.00000
2 -23.7917 2.00000
3 -23.7792 2.00000
4 -23.2261 2.00000
5 -14.3107 2.00000
6 -13.1845 2.00000
7 -12.9648 2.00000
8 -11.0756 2.00000
9 -10.2470 2.00000
10 -9.6172 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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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
13.675 -16.756 -0.040 -0.022 0.002 0.050 0.028 -0.003
-16.756 20.560 0.050 0.028 -0.003 -0.064 -0.035 0.003
-0.040 0.050 -10.240 0.010 -0.036 12.648 -0.013 0.049
-0.022 0.028 0.010 -10.243 0.061 -0.013 12.652 -0.082
0.002 -0.003 -0.036 0.061 -10.343 0.049 -0.082 12.785
0.050 -0.064 12.648 -0.013 0.049 -15.541 0.018 -0.065
0.028 -0.035 -0.013 12.652 -0.082 0.018 -15.546 0.110
-0.003 0.003 0.049 -0.082 12.785 -0.065 0.110 -15.725
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.140 0.076 -0.010 0.057 0.031 -0.004
0.574 0.140 0.129 0.071 -0.007 0.026 0.014 -0.002
0.140 0.129 2.260 -0.022 0.071 0.276 -0.014 0.050
0.076 0.071 -0.022 2.287 -0.115 -0.014 0.284 -0.083
-0.010 -0.007 0.071 -0.115 2.472 0.050 -0.083 0.418
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0.031 0.014 -0.014 0.284 -0.083 -0.004 0.041 -0.023
-0.004 -0.002 0.050 -0.083 0.418 0.014 -0.023 0.079
------------------------ 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 232.89816 1302.77286 -441.79182 -92.93128 -89.26232 -684.98936
Hartree 909.34218 1735.22228 417.09801 -65.08010 -55.97968 -445.46311
E(xc) -204.58881 -203.92947 -204.91897 -0.04631 -0.14796 -0.57870
Local -1720.09518 -3593.65044 -567.31727 156.64155 139.50334 1107.90655
n-local 15.03191 13.37537 15.23480 0.16289 0.34211 0.47522
augment 7.58751 7.01664 8.09911 0.04417 0.12150 0.73052
Kinetic 749.50083 729.23207 762.62270 0.98648 5.52940 21.84351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7903493 -2.4276353 -3.4403918 -0.2226050 0.1063895 -0.0753697
in kB -4.4706345 -3.8895022 -5.5121178 -0.3566527 0.1704549 -0.1207556
external PRESSURE = -4.6240848 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.187E+03 0.635E+02 0.374E+02 -.203E+03 -.725E+02 -.723E+00 0.162E+02 0.897E+01 -.249E-03 -.651E-03 0.394E-03
-.160E+03 -.500E+02 0.105E+03 0.168E+03 0.529E+02 -.112E+03 -.799E+01 -.280E+01 0.649E+01 0.861E-04 0.100E-03 -.237E-03
0.896E+02 0.502E+02 -.182E+03 -.874E+02 -.546E+02 0.199E+03 -.223E+01 0.432E+01 -.168E+02 0.482E-03 -.295E-03 0.192E-02
0.120E+03 -.148E+03 0.571E+02 -.136E+03 0.156E+03 -.694E+02 0.164E+02 -.816E+01 0.125E+02 -.625E-03 0.371E-03 0.360E-03
0.112E+03 0.141E+03 -.266E+02 -.114E+03 -.144E+03 0.265E+02 0.235E+01 0.239E+01 0.764E-01 -.125E-02 0.161E-02 0.206E-02
-.168E+03 0.834E+02 0.435E+02 0.171E+03 -.846E+02 -.435E+02 -.320E+01 0.112E+01 0.556E-01 0.124E-02 -.892E-03 -.146E-03
0.104E+03 -.954E+02 -.132E+03 -.106E+03 0.970E+02 0.135E+03 0.122E+01 -.150E+01 -.262E+01 0.247E-03 -.195E-02 0.568E-03
-.727E+02 -.154E+03 0.784E+02 0.738E+02 0.156E+03 -.792E+02 -.879E+00 -.291E+01 0.598E+00 -.752E-03 0.163E-02 0.401E-04
0.847E+01 0.384E+02 -.351E+02 -.840E+01 -.407E+02 0.372E+02 -.530E-01 0.233E+01 -.219E+01 -.928E-04 -.720E-04 0.187E-03
0.442E+02 0.183E+02 0.268E+02 -.466E+02 -.186E+02 -.289E+02 0.238E+01 0.342E+00 0.206E+01 -.160E-03 0.294E-05 0.381E-04
-.287E+02 0.223E+02 0.420E+02 0.297E+02 -.235E+02 -.446E+02 -.111E+01 0.114E+01 0.275E+01 0.184E-03 -.162E-03 -.306E-03
-.443E+02 0.124E+02 -.284E+02 0.464E+02 -.127E+02 0.307E+02 -.208E+01 0.291E+00 -.235E+01 0.175E-03 -.251E-04 0.205E-03
0.501E+02 -.160E+02 -.133E+02 -.532E+02 0.166E+02 0.133E+02 0.315E+01 -.586E+00 -.948E-01 -.557E-04 -.699E-04 0.189E-03
-.974E+01 -.254E+02 -.483E+02 0.113E+02 0.267E+02 0.509E+02 -.151E+01 -.129E+01 -.249E+01 0.913E-05 -.984E-06 0.142E-03
0.376E+01 -.138E+02 0.197E+02 -.237E+01 0.174E+02 -.230E+02 -.138E+01 -.363E+01 0.324E+01 0.140E-03 0.243E-04 -.479E-05
0.211E+00 -.262E+02 0.482E+02 -.734E+00 0.273E+02 -.511E+02 0.494E+00 -.109E+01 0.296E+01 -.864E-05 0.223E-03 -.226E-03
-.346E+02 -.372E+02 -.161E+02 0.364E+02 0.392E+02 0.178E+02 -.185E+01 -.192E+01 -.167E+01 -.446E-04 0.245E-03 0.806E-04
0.168E+02 0.412E+01 -.109E+02 -.182E+02 -.782E+01 0.141E+02 0.140E+01 0.367E+01 -.322E+01 0.115E-03 -.435E-04 0.119E-03
-----------------------------------------------------------------------------------------------
-.438E+01 -.794E+01 -.830E+01 0.121E-12 0.728E-13 -.391E-13 0.438E+01 0.793E+01 0.830E+01 -.551E-03 0.354E-04 0.539E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74211 2.10934 4.94138 0.139062 -0.011087 -0.079492
5.77438 4.52298 4.31628 0.080980 0.096999 -0.056376
3.20136 3.56377 6.61276 -0.030904 -0.128136 0.079647
3.57386 5.80560 5.16126 -0.291343 -0.005500 0.244704
3.34711 2.13887 5.80642 0.020908 0.000224 0.011182
6.10612 2.93669 4.53028 -0.086347 -0.059081 0.060274
2.95488 5.18078 6.56211 0.063631 0.108871 -0.127509
5.02812 5.97880 4.42361 0.255813 -0.065006 -0.151976
3.37169 1.05606 6.82528 0.013632 0.031420 -0.036401
2.22413 1.98076 4.84283 -0.041778 -0.013188 0.021165
6.62703 2.39554 3.24250 -0.060473 -0.021075 0.098344
7.09350 2.79907 5.63966 0.009396 0.004556 -0.057342
1.49582 5.45799 6.60009 0.003655 0.043556 -0.066346
3.66296 5.78573 7.72145 0.002345 0.001707 0.034131
3.20268 9.08580 4.67112 0.012003 0.053166 -0.048486
4.79521 6.49190 3.04574 -0.028855 -0.000025 0.076938
5.90202 6.88954 5.21874 -0.044979 -0.011213 -0.014968
2.99787 8.54596 5.14908 -0.016746 -0.026186 0.012512
-----------------------------------------------------------------------------------
total drift: 0.001052 -0.014601 0.008602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3313831171 eV
energy without entropy= -91.3453555834 energy(sigma->0) = -91.33604061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.231 2.988 0.004 4.223
3 1.235 2.979 0.005 4.219
4 1.239 2.968 0.005 4.212
5 0.672 0.955 0.307 1.934
6 0.670 0.952 0.308 1.930
7 0.673 0.958 0.305 1.936
8 0.672 0.957 0.309 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
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 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 148.571
User time (sec): 147.779
System time (sec): 0.792
Elapsed time (sec): 148.646
Maximum memory used (kb): 886960.
Average memory used (kb): N/A
Minor page faults: 147748
Major page faults: 0
Voluntary context switches: 2651