./iterations/neb0_image08_iter113_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 01:45:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.564 0.459 0.402- 6 1.64 8 1.64
3 0.327 0.351 0.678- 7 1.64 5 1.65
4 0.372 0.581 0.545- 8 1.64 7 1.64
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.506 0.604 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.329 0.099 0.662- 5 1.49
10 0.217 0.227 0.483- 5 1.49
11 0.663 0.241 0.326- 6 1.48
12 0.699 0.314 0.560- 6 1.49
13 0.154 0.539 0.666- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.855 0.422- 18 0.75
16 0.474 0.681 0.332- 8 1.48
17 0.609 0.674 0.536- 8 1.49
18 0.301 0.816 0.478- 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)
0.471280300 0.220747490 0.489562330
0.563892360 0.459494320 0.402496950
0.326756330 0.351125640 0.677801960
0.371832080 0.580950100 0.544805140
0.332233600 0.220729410 0.577276530
0.604038270 0.306424720 0.445135310
0.299634300 0.513164830 0.675840760
0.506408440 0.604227910 0.453697540
0.328746460 0.098512910 0.661620550
0.217049490 0.227473480 0.483130920
0.662854040 0.241210970 0.325898200
0.698908150 0.313666480 0.559503080
0.153726560 0.539235330 0.665841870
0.356625680 0.569410950 0.801014680
0.332638690 0.854887590 0.422150450
0.473717360 0.681243350 0.331563190
0.609030690 0.673999920 0.536046620
0.300713350 0.816012570 0.477671880
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)
0.47128030 0.22074749 0.48956233
0.56389236 0.45949432 0.40249695
0.32675633 0.35112564 0.67780196
0.37183208 0.58095010 0.54480514
0.33223360 0.22072941 0.57727653
0.60403827 0.30642472 0.44513531
0.29963430 0.51316483 0.67584076
0.50640844 0.60422791 0.45369754
0.32874646 0.09851291 0.66162055
0.21704949 0.22747348 0.48313092
0.66285404 0.24121097 0.32589820
0.69890815 0.31366648 0.55950308
0.15372656 0.53923533 0.66584187
0.35662568 0.56941095 0.80101468
0.33263869 0.85488759 0.42215045
0.47371736 0.68124335 0.33156319
0.60903069 0.67399992 0.53604662
0.30071335 0.81601257 0.47767188
position of ions in cartesian coordinates (Angst):
4.71280300 2.20747490 4.89562330
5.63892360 4.59494320 4.02496950
3.26756330 3.51125640 6.77801960
3.71832080 5.80950100 5.44805140
3.32233600 2.20729410 5.77276530
6.04038270 3.06424720 4.45135310
2.99634300 5.13164830 6.75840760
5.06408440 6.04227910 4.53697540
3.28746460 0.98512910 6.61620550
2.17049490 2.27473480 4.83130920
6.62854040 2.41210970 3.25898200
6.98908150 3.13666480 5.59503080
1.53726560 5.39235330 6.65841870
3.56625680 5.69410950 8.01014680
3.32638690 8.54887590 4.22150450
4.73717360 6.81243350 3.31563190
6.09030690 6.73999920 5.36046620
3.00713350 8.16012570 4.77671880
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4067 (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) : 0.3760571E+03 (-0.1428404E+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 = 1095.51774236
-Hartree energ DENC = -2885.71265356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20525890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00571043
eigenvalues EBANDS = -266.68377973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.05709639 eV
energy without entropy = 376.05138596 energy(sigma->0) = 376.05519292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726027E+03 (-0.3596263E+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 = 1095.51774236
-Hartree energ DENC = -2885.71265356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20525890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00475344
eigenvalues EBANDS = -639.28556688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45435225 eV
energy without entropy = 3.44959881 energy(sigma->0) = 3.45276777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002515E+03 (-0.9991241E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -2885.71265356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20525890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01526386
eigenvalues EBANDS = -739.54761200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79718246 eV
energy without entropy = -96.81244632 energy(sigma->0) = -96.80227041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4405340E+01 (-0.4395069E+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 = 1095.51774236
-Hartree energ DENC = -2885.71265356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20525890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974403
eigenvalues EBANDS = -743.95743176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20252204 eV
energy without entropy = -101.22226608 energy(sigma->0) = -101.20910339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8693393E-01 (-0.8689906E-01)
number of electron 50.0000108 magnetization
augmentation part 2.7008903 magnetization
Broyden mixing:
rms(total) = 0.22773E+01 rms(broyden)= 0.22764E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -2885.71265356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20525890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01935763
eigenvalues EBANDS = -744.04397930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28945598 eV
energy without entropy = -101.30881361 energy(sigma->0) = -101.29590852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8666728E+01 (-0.3081065E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1341799 magnetization
Broyden mixing:
rms(total) = 0.11936E+01 rms(broyden)= 0.11932E+01
rms(prec ) = 0.13262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -2987.81061380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02765436
PAW double counting = 3167.38148850 -3105.77849734
entropy T*S EENTRO = 0.01933857
eigenvalues EBANDS = -638.61499177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62272793 eV
energy without entropy = -92.64206650 energy(sigma->0) = -92.62917412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8745367E+00 (-0.1716695E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0466483 magnetization
Broyden mixing:
rms(total) = 0.48051E+00 rms(broyden)= 0.48044E+00
rms(prec ) = 0.58472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.1155 1.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3014.68859926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22362611
PAW double counting = 4906.48604626 -4845.01590000
entropy T*S EENTRO = 0.01657236
eigenvalues EBANDS = -612.92283026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74819122 eV
energy without entropy = -91.76476358 energy(sigma->0) = -91.75371534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3788789E+00 (-0.5511618E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0659769 magnetization
Broyden mixing:
rms(total) = 0.16317E+00 rms(broyden)= 0.16316E+00
rms(prec ) = 0.22268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1947 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3030.39521595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52027403
PAW double counting = 5679.30219996 -5617.84419950
entropy T*S EENTRO = 0.01481285
eigenvalues EBANDS = -598.12007726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36931231 eV
energy without entropy = -91.38412516 energy(sigma->0) = -91.37424992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8300861E-01 (-0.1319647E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0684005 magnetization
Broyden mixing:
rms(total) = 0.42450E-01 rms(broyden)= 0.42428E-01
rms(prec ) = 0.86092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
2.4576 1.0987 1.0987 1.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3046.25054261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52160011
PAW double counting = 5986.91604347 -5925.51178668
entropy T*S EENTRO = 0.01468153
eigenvalues EBANDS = -583.12919308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28630370 eV
energy without entropy = -91.30098523 energy(sigma->0) = -91.29119754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8902205E-02 (-0.4752738E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0574977 magnetization
Broyden mixing:
rms(total) = 0.30880E-01 rms(broyden)= 0.30867E-01
rms(prec ) = 0.53597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
2.4932 2.4932 0.9511 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3056.50240813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92283719
PAW double counting = 6000.77706826 -5939.38878116
entropy T*S EENTRO = 0.01501327
eigenvalues EBANDS = -573.25402448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27740149 eV
energy without entropy = -91.29241476 energy(sigma->0) = -91.28240592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4628693E-02 (-0.1415164E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0652460 magnetization
Broyden mixing:
rms(total) = 0.15150E-01 rms(broyden)= 0.15141E-01
rms(prec ) = 0.30255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
2.8095 1.9555 1.9555 0.9492 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3057.56619306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81690869
PAW double counting = 5914.11092171 -5852.67293407
entropy T*S EENTRO = 0.01492257
eigenvalues EBANDS = -572.13854958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28203019 eV
energy without entropy = -91.29695276 energy(sigma->0) = -91.28700438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2809807E-02 (-0.2995692E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0657513 magnetization
Broyden mixing:
rms(total) = 0.12084E-01 rms(broyden)= 0.12083E-01
rms(prec ) = 0.20149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
3.6723 2.5873 1.9668 0.9842 1.0395 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3060.55671307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91723136
PAW double counting = 5933.69571285 -5872.25557922
entropy T*S EENTRO = 0.01488066
eigenvalues EBANDS = -569.25326614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28483999 eV
energy without entropy = -91.29972066 energy(sigma->0) = -91.28980022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3753711E-02 (-0.1782612E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0627736 magnetization
Broyden mixing:
rms(total) = 0.45800E-02 rms(broyden)= 0.45757E-02
rms(prec ) = 0.89640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8470
4.3582 2.5389 2.1594 1.3944 0.9503 1.0496 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.23028369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93710934
PAW double counting = 5936.74306700 -5875.30532153
entropy T*S EENTRO = 0.01492532
eigenvalues EBANDS = -567.60098370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28859371 eV
energy without entropy = -91.30351903 energy(sigma->0) = -91.29356881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3270415E-02 (-0.5778522E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0624346 magnetization
Broyden mixing:
rms(total) = 0.35376E-02 rms(broyden)= 0.35356E-02
rms(prec ) = 0.56815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
5.4814 2.6688 2.4092 1.5412 0.9115 1.0917 1.0917 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.84099428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94492564
PAW double counting = 5943.24948429 -5881.81253937
entropy T*S EENTRO = 0.01495750
eigenvalues EBANDS = -567.00059146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29186412 eV
energy without entropy = -91.30682162 energy(sigma->0) = -91.29684995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1665008E-02 (-0.1835064E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0618450 magnetization
Broyden mixing:
rms(total) = 0.39474E-02 rms(broyden)= 0.39470E-02
rms(prec ) = 0.52970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
6.0702 2.7507 2.3710 1.9090 1.1969 1.1969 0.9566 0.9566 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3063.11550073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95184742
PAW double counting = 5945.19050789 -5883.75584244
entropy T*S EENTRO = 0.01494958
eigenvalues EBANDS = -566.73238441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29352913 eV
energy without entropy = -91.30847871 energy(sigma->0) = -91.29851232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1232598E-02 (-0.3624683E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0631779 magnetization
Broyden mixing:
rms(total) = 0.18900E-02 rms(broyden)= 0.18871E-02
rms(prec ) = 0.26540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
6.8442 3.2123 2.5367 1.9616 1.1564 1.1564 1.1809 0.9568 0.9568 1.0301
1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.89708880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93426709
PAW double counting = 5935.96127641 -5874.52308522
entropy T*S EENTRO = 0.01491818
eigenvalues EBANDS = -566.93794296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29476173 eV
energy without entropy = -91.30967991 energy(sigma->0) = -91.29973445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3326614E-03 (-0.5336205E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0632488 magnetization
Broyden mixing:
rms(total) = 0.14373E-02 rms(broyden)= 0.14370E-02
rms(prec ) = 0.18572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.0310 3.4050 2.5979 2.1605 1.5721 1.0844 1.0844 1.1223 1.1223 0.8987
0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.90619454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93449897
PAW double counting = 5937.22059900 -5875.78291777
entropy T*S EENTRO = 0.01493366
eigenvalues EBANDS = -566.92890727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29509439 eV
energy without entropy = -91.31002805 energy(sigma->0) = -91.30007227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2671912E-03 (-0.4547190E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0631657 magnetization
Broyden mixing:
rms(total) = 0.11992E-02 rms(broyden)= 0.11988E-02
rms(prec ) = 0.14689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
7.3333 4.0945 2.5246 2.5246 1.8220 1.1512 1.1512 1.0691 1.0691 0.9102
0.9102 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.86725404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93271746
PAW double counting = 5936.98893439 -5875.55111631
entropy T*S EENTRO = 0.01493864
eigenvalues EBANDS = -566.96647528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29536158 eV
energy without entropy = -91.31030022 energy(sigma->0) = -91.30034113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8358693E-04 (-0.1009706E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0629809 magnetization
Broyden mixing:
rms(total) = 0.55728E-03 rms(broyden)= 0.55713E-03
rms(prec ) = 0.71733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
7.5615 4.2689 2.7035 2.3522 1.8828 1.0146 1.0146 1.1802 1.1802 1.1068
1.1068 0.9351 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.87604085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93373157
PAW double counting = 5938.15760168 -5876.72023886
entropy T*S EENTRO = 0.01493657
eigenvalues EBANDS = -566.95832883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29544517 eV
energy without entropy = -91.31038174 energy(sigma->0) = -91.30042402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3089260E-04 (-0.1012506E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0628350 magnetization
Broyden mixing:
rms(total) = 0.21131E-03 rms(broyden)= 0.21057E-03
rms(prec ) = 0.29847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0374
7.8124 4.5544 2.6916 2.6916 1.8424 1.8424 0.9832 0.9832 1.1498 1.1498
1.0984 1.0984 0.9164 0.9164 0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.89295598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93481613
PAW double counting = 5938.49288154 -5877.05572946
entropy T*S EENTRO = 0.01493292
eigenvalues EBANDS = -566.94231476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29547606 eV
energy without entropy = -91.31040898 energy(sigma->0) = -91.30045370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.2368913E-04 (-0.4833547E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0628510 magnetization
Broyden mixing:
rms(total) = 0.34406E-03 rms(broyden)= 0.34399E-03
rms(prec ) = 0.42947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.8963 4.7853 2.7460 2.7460 1.9054 1.9054 0.9719 0.9719 1.1596 1.1596
1.0997 1.0997 0.9221 0.9221 0.7913 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.88582117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93442344
PAW double counting = 5938.48324588 -5877.04605487
entropy T*S EENTRO = 0.01493216
eigenvalues EBANDS = -566.94911875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29549975 eV
energy without entropy = -91.31043191 energy(sigma->0) = -91.30047714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3377771E-05 (-0.7200898E-07)
number of electron 50.0000089 magnetization
augmentation part 2.0628510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.51774236
-Hartree energ DENC = -3062.88517934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93439945
PAW double counting = 5938.50980504 -5877.07260368
entropy T*S EENTRO = 0.01493272
eigenvalues EBANDS = -566.94975087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29550313 eV
energy without entropy = -91.31043584 energy(sigma->0) = -91.30048070
--------------------------------------------------------------------------------------------------------
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 -79.6935 2 -79.6728 3 -79.7205 4 -79.7667 5 -93.1479
6 -93.0980 7 -93.1686 8 -93.1235 9 -39.7087 10 -39.6639
11 -39.6936 12 -39.6408 13 -39.7125 14 -39.7179 15 -40.3970
16 -39.6841 17 -39.6633 18 -40.4200
E-fermi : -5.7382 XC(G=0): -2.5867 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3455 2.00000
2 -23.8110 2.00000
3 -23.8013 2.00000
4 -23.2463 2.00000
5 -14.2909 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
13.681 -16.763 -0.041 -0.021 0.003 0.051 0.026 -0.003
-16.763 20.569 0.052 0.027 -0.003 -0.065 -0.033 0.004
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-0.021 0.027 0.012 -10.252 0.062 -0.016 12.664 -0.083
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-0.003 0.004 0.052 -0.083 12.792 -0.070 0.111 -15.735
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.143 0.071 -0.009 0.058 0.029 -0.004
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0.143 0.132 2.267 -0.028 0.077 0.279 -0.017 0.053
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-0.004 -0.002 0.053 -0.085 0.414 0.015 -0.024 0.078
------------------------ 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 101.24055 1229.40285 -235.12777 -50.62083 -50.38408 -733.23288
Hartree 807.19380 1682.58201 573.10378 -43.87290 -34.46673 -474.78587
E(xc) -204.70882 -204.14847 -204.87468 -0.00758 -0.10448 -0.66601
Local -1487.89334 -3472.16288 -924.38150 95.95302 81.23911 1182.64137
n-local 14.90247 14.69363 15.23254 -0.05992 0.39388 0.72903
augment 7.64473 6.97390 7.87291 -0.03026 0.04449 0.78537
Kinetic 751.60127 733.52529 757.70647 -1.97922 3.29818 24.54444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4862988 -1.6006189 -2.9351911 -0.6176981 0.0203785 0.0154515
in kB -3.9834915 -2.5644753 -4.7026967 -0.9896619 0.0326500 0.0247561
external PRESSURE = -3.7502212 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.190E+03 0.648E+02 0.354E+02 -.206E+03 -.733E+02 -.113E+01 0.165E+02 0.857E+01 0.437E-04 0.419E-03 0.324E-03
-.125E+03 -.449E+02 0.167E+03 0.129E+03 0.465E+02 -.186E+03 -.319E+01 -.161E+01 0.188E+02 0.147E-03 0.330E-03 -.787E-03
0.734E+02 0.654E+02 -.195E+03 -.691E+02 -.719E+02 0.215E+03 -.427E+01 0.643E+01 -.198E+02 0.269E-04 -.135E-03 0.877E-03
0.926E+02 -.151E+03 0.110E+02 -.105E+03 0.160E+03 -.188E+02 0.122E+02 -.834E+01 0.785E+01 -.122E-03 0.251E-03 -.917E-04
0.117E+03 0.142E+03 -.118E+02 -.120E+03 -.144E+03 0.116E+02 0.277E+01 0.196E+01 0.226E+00 -.113E-02 0.637E-03 0.135E-02
-.169E+03 0.796E+02 0.381E+02 0.173E+03 -.803E+02 -.380E+02 -.327E+01 0.655E+00 -.147E+00 0.813E-03 0.157E-02 -.616E-03
0.107E+03 -.893E+02 -.135E+03 -.109E+03 0.907E+02 0.138E+03 0.177E+01 -.136E+01 -.236E+01 0.376E-03 -.544E-03 -.242E-03
-.761E+02 -.157E+03 0.572E+02 0.781E+02 0.160E+03 -.582E+02 -.191E+01 -.268E+01 0.876E+00 -.150E-03 -.783E-03 -.465E-04
0.109E+02 0.419E+02 -.282E+02 -.110E+02 -.446E+02 0.300E+02 0.758E-01 0.264E+01 -.183E+01 -.775E-04 -.631E-04 0.117E-03
0.459E+02 0.142E+02 0.276E+02 -.483E+02 -.141E+02 -.296E+02 0.244E+01 -.140E+00 0.200E+01 -.123E-03 0.188E-04 0.287E-04
-.309E+02 0.251E+02 0.392E+02 0.322E+02 -.266E+02 -.418E+02 -.128E+01 0.141E+01 0.262E+01 0.835E-04 0.300E-04 -.123E-03
-.455E+02 0.757E+01 -.296E+02 0.476E+02 -.747E+01 0.320E+02 -.202E+01 -.164E+00 -.243E+01 0.973E-04 0.802E-04 0.603E-04
0.512E+02 -.154E+02 -.103E+02 -.544E+02 0.160E+02 0.100E+02 0.314E+01 -.556E+00 0.209E+00 -.304E-04 -.183E-04 0.427E-04
-.616E+01 -.237E+02 -.489E+02 0.741E+01 0.249E+02 0.516E+02 -.122E+01 -.120E+01 -.270E+01 0.275E-04 0.516E-05 0.541E-04
0.157E+01 -.210E+02 0.250E+02 0.544E+00 0.238E+02 -.289E+02 -.215E+01 -.263E+01 0.378E+01 0.290E-04 -.569E-05 0.296E-04
0.154E+01 -.319E+02 0.433E+02 -.232E+01 0.336E+02 -.460E+02 0.699E+00 -.168E+01 0.269E+01 0.186E-04 0.360E-05 -.534E-04
-.392E+02 -.332E+02 -.188E+02 0.414E+02 0.347E+02 0.206E+02 -.217E+01 -.149E+01 -.174E+01 -.137E-04 -.483E-05 0.143E-04
0.231E+02 -.765E+01 -.818E+01 -.253E+02 0.505E+01 0.120E+02 0.219E+01 0.266E+01 -.376E+01 0.379E-04 -.150E-04 0.501E-04
-----------------------------------------------------------------------------------------------
-.270E+01 -.105E+02 -.129E+02 0.391E-13 -.799E-14 0.142E-13 0.269E+01 0.105E+02 0.129E+02 0.511E-04 0.178E-02 0.989E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71280 2.20747 4.89562 -0.066385 -0.074378 0.045826
5.63892 4.59494 4.02497 0.055864 0.016042 -0.073662
3.26756 3.51126 6.77802 0.019317 -0.073652 0.050421
3.71832 5.80950 5.44805 -0.106152 0.071713 0.026149
3.32234 2.20729 5.77277 0.027188 -0.005431 -0.015050
6.04038 3.06425 4.45135 0.017221 -0.014403 0.005508
2.99634 5.13165 6.75841 -0.002251 0.024345 0.005475
5.06408 6.04228 4.53698 0.101169 -0.018532 -0.042789
3.28746 0.98513 6.61621 0.018087 0.014105 -0.017849
2.17049 2.27473 4.83131 -0.003396 -0.038997 -0.023421
6.62854 2.41211 3.25898 0.027879 -0.061717 -0.015083
6.98908 3.13666 5.59503 0.053861 -0.068016 0.043858
1.53727 5.39235 6.65842 -0.024619 0.024606 -0.036527
3.56626 5.69411 8.01015 0.034227 0.008098 0.004454
3.32639 8.54888 4.22150 -0.032131 0.135120 -0.032804
4.73717 6.81243 3.31563 -0.072579 0.001617 0.007501
6.09031 6.74000 5.36047 0.023410 -0.006683 0.029765
3.00713 8.16013 4.77672 -0.070712 0.066162 0.038229
-----------------------------------------------------------------------------------
total drift: -0.009827 -0.006338 0.006780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2955031261 eV
energy without entropy= -91.3104358443 energy(sigma->0) = -91.30048070
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.978 0.005 4.219
3 1.238 2.970 0.005 4.213
4 1.234 2.979 0.005 4.218
5 0.673 0.956 0.304 1.932
6 0.673 0.961 0.310 1.944
7 0.673 0.959 0.307 1.939
8 0.673 0.960 0.309 1.942
9 0.152 0.001 0.000 0.153
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 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.171
User time (sec): 157.376
System time (sec): 0.796
Elapsed time (sec): 158.353
Maximum memory used (kb): 888608.
Average memory used (kb): N/A
Minor page faults: 154788
Major page faults: 0
Voluntary context switches: 2414