./iterations/neb0_image06_iter186_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:10:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.476 0.224 0.486- 6 1.64 5 1.65
2 0.570 0.475 0.455- 6 1.62 8 1.62
3 0.306 0.354 0.655- 5 1.64 7 1.64
4 0.329 0.577 0.507- 7 1.66 8 1.71
5 0.332 0.219 0.566- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.317 0.455- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.286 0.517 0.656- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.484 0.613 0.446- 16 1.48 17 1.50 2 1.62 4 1.71
9 0.338 0.106 0.661- 5 1.48
10 0.224 0.204 0.464- 5 1.49
11 0.660 0.283 0.321- 6 1.48
12 0.709 0.294 0.560- 6 1.48
13 0.145 0.546 0.694- 7 1.49
14 0.377 0.581 0.755- 7 1.49
15 0.391 0.815 0.524- 18 0.76
16 0.469 0.658 0.306- 8 1.48
17 0.581 0.706 0.513- 8 1.50
18 0.324 0.783 0.505- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476130260 0.224208970 0.486348020
0.570134210 0.474943010 0.455387230
0.305659670 0.354081290 0.655178090
0.329371820 0.576562160 0.507325900
0.331775640 0.219182440 0.565649810
0.607225290 0.316995930 0.455290290
0.286236940 0.517016350 0.656249740
0.484345460 0.612579800 0.445995800
0.337882620 0.105907790 0.660931710
0.223589630 0.204296390 0.464335760
0.659873460 0.283280980 0.320965550
0.709190020 0.294433030 0.560438060
0.145246310 0.545594740 0.694103380
0.377108460 0.581303940 0.755051090
0.391453970 0.814817810 0.523581790
0.469311730 0.658493800 0.305843970
0.581264820 0.705615310 0.512912750
0.324285620 0.783204090 0.505469130
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)
0.47613026 0.22420897 0.48634802
0.57013421 0.47494301 0.45538723
0.30565967 0.35408129 0.65517809
0.32937182 0.57656216 0.50732590
0.33177564 0.21918244 0.56564981
0.60722529 0.31699593 0.45529029
0.28623694 0.51701635 0.65624974
0.48434546 0.61257980 0.44599580
0.33788262 0.10590779 0.66093171
0.22358963 0.20429639 0.46433576
0.65987346 0.28328098 0.32096555
0.70919002 0.29443303 0.56043806
0.14524631 0.54559474 0.69410338
0.37710846 0.58130394 0.75505109
0.39145397 0.81481781 0.52358179
0.46931173 0.65849380 0.30584397
0.58126482 0.70561531 0.51291275
0.32428562 0.78320409 0.50546913
position of ions in cartesian coordinates (Angst):
4.76130260 2.24208970 4.86348020
5.70134210 4.74943010 4.55387230
3.05659670 3.54081290 6.55178090
3.29371820 5.76562160 5.07325900
3.31775640 2.19182440 5.65649810
6.07225290 3.16995930 4.55290290
2.86236940 5.17016350 6.56249740
4.84345460 6.12579800 4.45995800
3.37882620 1.05907790 6.60931710
2.23589630 2.04296390 4.64335760
6.59873460 2.83280980 3.20965550
7.09190020 2.94433030 5.60438060
1.45246310 5.45594740 6.94103380
3.77108460 5.81303940 7.55051090
3.91453970 8.14817810 5.23581790
4.69311730 6.58493800 3.05843970
5.81264820 7.05615310 5.12912750
3.24285620 7.83204090 5.05469130
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3715841E+03 (-0.1435186E+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 = 1147.63392110
-Hartree energ DENC = -2937.96365713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47394838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01340174
eigenvalues EBANDS = -271.27149548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.58413312 eV
energy without entropy = 371.59753486 energy(sigma->0) = 371.58860037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3671289E+03 (-0.3551280E+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 = 1147.63392110
-Hartree energ DENC = -2937.96365713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47394838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00482123
eigenvalues EBANDS = -638.41859390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.45525768 eV
energy without entropy = 4.45043645 energy(sigma->0) = 4.45365061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004512E+03 (-0.1001075E+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 = 1147.63392110
-Hartree energ DENC = -2937.96365713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47394838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01558417
eigenvalues EBANDS = -738.88059474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99598022 eV
energy without entropy = -96.01156439 energy(sigma->0) = -96.00117495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4531427E+01 (-0.4519500E+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 = 1147.63392110
-Hartree energ DENC = -2937.96365713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47394838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02250617
eigenvalues EBANDS = -743.41894376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52740725 eV
energy without entropy = -100.54991341 energy(sigma->0) = -100.53490930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8960242E-01 (-0.8955949E-01)
number of electron 49.9999801 magnetization
augmentation part 2.6942929 magnetization
Broyden mixing:
rms(total) = 0.22651E+01 rms(broyden)= 0.22642E+01
rms(prec ) = 0.27652E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -2937.96365713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47394838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02214773
eigenvalues EBANDS = -743.50818774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61700966 eV
energy without entropy = -100.63915740 energy(sigma->0) = -100.62439224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8571799E+01 (-0.3057877E+01)
number of electron 49.9999829 magnetization
augmentation part 2.1285232 magnetization
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3039.51196000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20722526
PAW double counting = 3152.31557621 -3090.69341876
entropy T*S EENTRO = 0.01842766
eigenvalues EBANDS = -638.65013301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.04521035 eV
energy without entropy = -92.06363800 energy(sigma->0) = -92.05135290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8407713E+00 (-0.1726261E+00)
number of electron 49.9999831 magnetization
augmentation part 2.0395579 magnetization
Broyden mixing:
rms(total) = 0.48086E+00 rms(broyden)= 0.48079E+00
rms(prec ) = 0.58566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1200 1.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3066.46398412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35153982
PAW double counting = 4864.97767223 -4803.48216452
entropy T*S EENTRO = 0.01557260
eigenvalues EBANDS = -612.87214739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20443909 eV
energy without entropy = -91.22001169 energy(sigma->0) = -91.20962995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3785975E+00 (-0.5528240E-01)
number of electron 49.9999831 magnetization
augmentation part 2.0612021 magnetization
Broyden mixing:
rms(total) = 0.16479E+00 rms(broyden)= 0.16477E+00
rms(prec ) = 0.22553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1869 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3082.13296269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60896807
PAW double counting = 5617.01636946 -5555.52569427
entropy T*S EENTRO = 0.01363609
eigenvalues EBANDS = -598.07523057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82584161 eV
energy without entropy = -90.83947770 energy(sigma->0) = -90.83038698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8780778E-01 (-0.1269008E-01)
number of electron 49.9999831 magnetization
augmentation part 2.0623854 magnetization
Broyden mixing:
rms(total) = 0.42200E-01 rms(broyden)= 0.42177E-01
rms(prec ) = 0.86822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3860 1.0924 1.0924 1.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3098.38908417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61372105
PAW double counting = 5916.87497183 -5855.44111484
entropy T*S EENTRO = 0.01316411
eigenvalues EBANDS = -582.67876412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73803384 eV
energy without entropy = -90.75119794 energy(sigma->0) = -90.74242187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1005735E-01 (-0.3657168E-02)
number of electron 49.9999832 magnetization
augmentation part 2.0537274 magnetization
Broyden mixing:
rms(total) = 0.28403E-01 rms(broyden)= 0.28393E-01
rms(prec ) = 0.54071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.5107 2.5107 0.9507 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3107.50287583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96916573
PAW double counting = 5934.19894523 -5872.77641335
entropy T*S EENTRO = 0.01320856
eigenvalues EBANDS = -573.89907913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72797649 eV
energy without entropy = -90.74118505 energy(sigma->0) = -90.73237934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4074131E-02 (-0.9302114E-03)
number of electron 49.9999831 magnetization
augmentation part 2.0592636 magnetization
Broyden mixing:
rms(total) = 0.14258E-01 rms(broyden)= 0.14251E-01
rms(prec ) = 0.30116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
2.7041 1.9785 1.6798 0.9674 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3110.21094530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93527617
PAW double counting = 5854.45730139 -5792.99288943
entropy T*S EENTRO = 0.01321677
eigenvalues EBANDS = -571.20308252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73205062 eV
energy without entropy = -90.74526739 energy(sigma->0) = -90.73645621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2850425E-02 (-0.2163106E-03)
number of electron 49.9999831 magnetization
augmentation part 2.0578750 magnetization
Broyden mixing:
rms(total) = 0.82315E-02 rms(broyden)= 0.82304E-02
rms(prec ) = 0.18949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
3.5242 2.5026 2.0649 1.1293 1.1293 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3112.87314634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02968442
PAW double counting = 5876.55145796 -5815.08764565
entropy T*S EENTRO = 0.01311685
eigenvalues EBANDS = -568.63744058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73490105 eV
energy without entropy = -90.74801790 energy(sigma->0) = -90.73927333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3915462E-02 (-0.1457913E-03)
number of electron 49.9999831 magnetization
augmentation part 2.0583084 magnetization
Broyden mixing:
rms(total) = 0.62271E-02 rms(broyden)= 0.62257E-02
rms(prec ) = 0.10941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
3.5931 2.3604 2.3604 0.9385 1.1356 1.1356 1.1986 1.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3114.55766580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03165848
PAW double counting = 5865.59521209 -5804.12265597
entropy T*S EENTRO = 0.01309613
eigenvalues EBANDS = -566.96753372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73881651 eV
energy without entropy = -90.75191264 energy(sigma->0) = -90.74318188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3544238E-02 (-0.1167044E-03)
number of electron 49.9999831 magnetization
augmentation part 2.0571387 magnetization
Broyden mixing:
rms(total) = 0.43127E-02 rms(broyden)= 0.43090E-02
rms(prec ) = 0.71500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
5.2520 2.6592 2.2601 1.4442 1.1138 1.1138 0.8880 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.32730130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04642886
PAW double counting = 5873.85257914 -5812.38460853
entropy T*S EENTRO = 0.01320906
eigenvalues EBANDS = -566.21174027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74236075 eV
energy without entropy = -90.75556980 energy(sigma->0) = -90.74676377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1594875E-02 (-0.2710563E-04)
number of electron 49.9999831 magnetization
augmentation part 2.0567949 magnetization
Broyden mixing:
rms(total) = 0.41093E-02 rms(broyden)= 0.41087E-02
rms(prec ) = 0.58392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8800
5.8479 2.7366 2.3160 1.8050 1.1109 1.1109 0.9447 0.9447 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.56364068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04612176
PAW double counting = 5875.31023923 -5813.84272910
entropy T*S EENTRO = 0.01319107
eigenvalues EBANDS = -565.97621020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74395562 eV
energy without entropy = -90.75714669 energy(sigma->0) = -90.74835264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1346909E-02 (-0.3787218E-04)
number of electron 49.9999831 magnetization
augmentation part 2.0571865 magnetization
Broyden mixing:
rms(total) = 0.17766E-02 rms(broyden)= 0.17739E-02
rms(prec ) = 0.27894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
6.8200 3.2013 2.6020 1.9666 1.1526 1.1526 1.2229 0.9687 0.8956 1.0088
1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.55500436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04075989
PAW double counting = 5874.12948112 -5812.66128131
entropy T*S EENTRO = 0.01315060
eigenvalues EBANDS = -565.98148077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74530253 eV
energy without entropy = -90.75845313 energy(sigma->0) = -90.74968606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7802551E-03 (-0.1175555E-04)
number of electron 49.9999831 magnetization
augmentation part 2.0576334 magnetization
Broyden mixing:
rms(total) = 0.14106E-02 rms(broyden)= 0.14099E-02
rms(prec ) = 0.18541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.0825 3.4550 2.5358 2.1441 1.4848 1.1389 1.1389 0.9244 1.0245 1.0245
0.9715 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.46737408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03460459
PAW double counting = 5872.85941306 -5811.39036481
entropy T*S EENTRO = 0.01316436
eigenvalues EBANDS = -566.06459821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74608278 eV
energy without entropy = -90.75924715 energy(sigma->0) = -90.75047091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2441879E-03 (-0.2381167E-05)
number of electron 49.9999831 magnetization
augmentation part 2.0576413 magnetization
Broyden mixing:
rms(total) = 0.83467E-03 rms(broyden)= 0.83457E-03
rms(prec ) = 0.10894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0681
7.5001 4.1308 2.5689 2.5689 1.7886 1.0184 1.0184 1.1538 1.1538 1.0458
1.0458 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.43154300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03257185
PAW double counting = 5872.06645539 -5810.59711939
entropy T*S EENTRO = 0.01316744
eigenvalues EBANDS = -566.09893157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74632697 eV
energy without entropy = -90.75949442 energy(sigma->0) = -90.75071612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1357772E-03 (-0.2079988E-05)
number of electron 49.9999831 magnetization
augmentation part 2.0574784 magnetization
Broyden mixing:
rms(total) = 0.27514E-03 rms(broyden)= 0.27474E-03
rms(prec ) = 0.39122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.5608 4.2153 2.5714 2.4927 1.8310 1.0384 1.0384 1.0787 1.0787 1.0923
1.0923 1.0347 0.9710 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.42426388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03280186
PAW double counting = 5872.54093273 -5811.07173271
entropy T*S EENTRO = 0.01317313
eigenvalues EBANDS = -566.10644618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74646275 eV
energy without entropy = -90.75963588 energy(sigma->0) = -90.75085379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1936736E-04 (-0.2461750E-06)
number of electron 49.9999831 magnetization
augmentation part 2.0574515 magnetization
Broyden mixing:
rms(total) = 0.13426E-03 rms(broyden)= 0.13416E-03
rms(prec ) = 0.22029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0878
7.8415 4.7498 2.7203 2.7203 2.2355 1.8046 1.0191 1.0191 1.1606 1.1606
1.0679 1.0679 0.9136 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.43230192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03331732
PAW double counting = 5872.80723589 -5811.33812135
entropy T*S EENTRO = 0.01317187
eigenvalues EBANDS = -566.09885623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74648212 eV
energy without entropy = -90.75965399 energy(sigma->0) = -90.75087274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2989271E-04 (-0.4653726E-06)
number of electron 49.9999831 magnetization
augmentation part 2.0574314 magnetization
Broyden mixing:
rms(total) = 0.16440E-03 rms(broyden)= 0.16431E-03
rms(prec ) = 0.20981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.9173 4.9031 2.9488 2.5773 2.1276 1.8292 1.1426 1.1426 1.0098 1.0098
0.9233 0.9233 1.1002 1.1002 0.9914 0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.44024266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03376729
PAW double counting = 5872.84680346 -5811.37781575
entropy T*S EENTRO = 0.01317117
eigenvalues EBANDS = -566.09126783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74651201 eV
energy without entropy = -90.75968318 energy(sigma->0) = -90.75090240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1409154E-05 (-0.6780645E-07)
number of electron 49.9999831 magnetization
augmentation part 2.0574314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.63392110
-Hartree energ DENC = -3115.44165369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03380486
PAW double counting = 5872.89585933 -5811.42686998
entropy T*S EENTRO = 0.01317191
eigenvalues EBANDS = -566.08989814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74651342 eV
energy without entropy = -90.75968533 energy(sigma->0) = -90.75090406
--------------------------------------------------------------------------------------------------------
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 -79.6602 2 -79.6901 3 -79.7308 4 -79.6075 5 -93.1217
6 -93.0095 7 -93.1881 8 -93.2749 9 -39.6308 10 -39.6607
11 -39.5706 12 -39.5646 13 -39.8366 14 -39.6863 15 -40.6453
16 -39.7803 17 -39.6491 18 -40.7676
E-fermi : -5.6505 XC(G=0): -2.5610 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3199 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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--------------------------------------------------------------------------------------------------------
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 -16.755 -0.042 -0.022 0.005 0.053 0.028 -0.006
-16.755 20.559 0.054 0.028 -0.006 -0.068 -0.035 0.007
-0.042 0.054 -10.247 0.009 -0.044 12.657 -0.012 0.058
-0.022 0.028 0.009 -10.236 0.054 -0.012 12.643 -0.072
0.005 -0.006 -0.044 0.054 -10.344 0.058 -0.072 12.787
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0.028 -0.035 -0.012 12.643 -0.072 0.017 -15.534 0.096
-0.006 0.007 0.058 -0.072 12.787 -0.078 0.096 -15.728
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.149 0.076 -0.014 0.060 0.031 -0.006
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0.149 0.138 2.277 -0.028 0.091 0.286 -0.014 0.060
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-0.006 -0.003 0.060 -0.073 0.420 0.017 -0.020 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 341.65400 1309.80966 -503.83189 -86.81195 -82.38834 -621.48378
Hartree 995.98625 1739.05493 380.39130 -62.43681 -60.95898 -414.27797
E(xc) -204.48816 -204.00167 -205.17287 -0.06882 0.03133 -0.46499
Local -1910.50057 -3607.43119 -471.25648 148.49176 143.35168 1019.58352
n-local 15.22975 14.21352 15.20389 0.65635 -0.86419 0.09319
augment 7.30696 7.02645 8.05118 -0.05686 0.08555 0.56195
Kinetic 742.32102 735.25952 766.11112 -1.50177 1.10053 16.83945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9576854 1.4642913 -2.9706952 -1.7281129 0.3575773 0.8513612
in kB -7.9430912 2.3460544 -4.7595806 -2.7687433 0.5729022 1.3640315
external PRESSURE = -3.4522058 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
-----------------------------------------------------------------------------------------------
-.464E+02 0.193E+03 0.729E+02 0.482E+02 -.210E+03 -.819E+02 -.212E+01 0.172E+02 0.907E+01 0.110E-03 -.712E-03 -.204E-03
-.174E+03 -.614E+02 0.602E+02 0.185E+03 0.662E+02 -.580E+02 -.105E+02 -.497E+01 -.236E+01 -.196E-04 0.252E-03 -.734E-04
0.103E+03 0.679E+02 -.181E+03 -.105E+03 -.736E+02 0.199E+03 0.141E+01 0.580E+01 -.171E+02 -.116E-03 -.528E-04 0.579E-03
0.150E+03 -.119E+03 0.853E+02 -.168E+03 0.123E+03 -.103E+03 0.186E+02 -.435E+01 0.175E+02 0.156E-03 0.280E-03 0.141E-04
0.107E+03 0.150E+03 -.810E+01 -.109E+03 -.153E+03 0.831E+01 0.225E+01 0.265E+01 -.237E+00 0.212E-03 0.504E-03 0.338E-03
-.172E+03 0.775E+02 0.488E+02 0.175E+03 -.782E+02 -.495E+02 -.288E+01 0.525E+00 0.534E+00 -.289E-03 -.387E-03 0.442E-04
0.975E+02 -.906E+02 -.144E+03 -.974E+02 0.926E+02 0.147E+03 0.142E+00 -.201E+01 -.276E+01 0.838E-04 -.790E-03 0.300E-03
-.520E+02 -.157E+03 0.776E+02 0.567E+02 0.159E+03 -.805E+02 -.505E+01 -.158E+01 0.299E+01 0.534E-04 0.250E-03 -.642E-04
0.767E+01 0.410E+02 -.317E+02 -.759E+01 -.435E+02 0.338E+02 -.153E+00 0.245E+01 -.209E+01 0.847E-05 -.270E-04 0.360E-04
0.422E+02 0.201E+02 0.300E+02 -.445E+02 -.204E+02 -.322E+02 0.229E+01 0.319E+00 0.216E+01 -.995E-06 -.115E-04 -.229E-06
-.297E+02 0.171E+02 0.449E+02 0.308E+02 -.179E+02 -.479E+02 -.115E+01 0.704E+00 0.291E+01 0.175E-04 -.516E-04 -.647E-04
-.450E+02 0.143E+02 -.270E+02 0.473E+02 -.148E+02 0.293E+02 -.221E+01 0.480E+00 -.227E+01 0.193E-04 -.278E-04 0.358E-04
0.471E+02 -.159E+02 -.231E+02 -.501E+02 0.166E+02 0.237E+02 0.302E+01 -.589E+00 -.881E+00 0.562E-05 -.322E-04 0.710E-04
-.150E+02 -.257E+02 -.481E+02 0.170E+02 0.270E+02 0.503E+02 -.191E+01 -.139E+01 -.210E+01 0.144E-05 0.526E-05 0.530E-04
-.134E+02 -.343E+02 -.737E+01 0.173E+02 0.369E+02 0.854E+01 -.423E+01 -.212E+01 -.125E+01 0.823E-05 0.395E-04 0.159E-05
-.161E+01 -.249E+02 0.500E+02 0.108E+01 0.258E+02 -.531E+02 0.265E+00 -.102E+01 0.305E+01 0.202E-04 0.662E-04 -.427E-04
-.359E+02 -.380E+02 -.126E+02 0.374E+02 0.399E+02 0.142E+02 -.213E+01 -.184E+01 -.129E+01 -.447E-04 0.552E-04 -.151E-04
0.307E+02 -.259E+02 0.664E+01 -.348E+02 0.244E+02 -.767E+01 0.443E+01 0.203E+01 0.111E+01 0.421E-04 0.547E-04 0.127E-04
-----------------------------------------------------------------------------------------------
-.566E-01 -.123E+02 -.699E+01 -.711E-13 0.426E-13 0.391E-13 0.687E-01 0.123E+02 0.699E+01 0.269E-03 -.585E-03 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76130 2.24209 4.86348 -0.281873 -0.035610 0.048529
5.70134 4.74943 4.55387 0.112418 -0.203802 -0.102497
3.05660 3.54081 6.55178 -0.007692 0.054835 0.162388
3.29372 5.76562 5.07326 0.793661 -0.077958 -0.103128
3.31776 2.19182 5.65650 0.132819 -0.133406 -0.035112
6.07225 3.16996 4.55290 0.257687 -0.191976 -0.121787
2.86237 5.17016 6.56250 0.226418 -0.015016 -0.126543
4.84345 6.12580 4.45996 -0.383920 -0.145245 0.162460
3.37883 1.05908 6.60932 -0.068629 -0.092710 0.014517
2.23590 2.04296 4.64336 0.017371 -0.008916 0.020761
6.59873 2.83281 3.20966 0.000048 -0.136858 -0.091123
7.09190 2.94433 5.60438 0.072419 -0.041194 0.095384
1.45246 5.45595 6.94103 -0.019562 0.076190 -0.286079
3.77108 5.81304 7.55051 0.063078 -0.134018 0.129540
3.91454 8.14818 5.23582 -0.393376 0.440674 -0.073727
4.69312 6.58494 3.05844 -0.258211 -0.057758 -0.038750
5.81265 7.05615 5.12913 -0.576330 0.096520 0.275838
3.24286 7.83204 5.05469 0.313674 0.606248 0.069328
-----------------------------------------------------------------------------------
total drift: 0.012434 -0.019933 0.005584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7465134193 eV
energy without entropy= -90.7596853276 energy(sigma->0) = -90.75090406
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.233 2.999 0.004 4.236
3 1.235 2.978 0.005 4.218
4 1.244 2.937 0.006 4.187
5 0.673 0.955 0.306 1.934
6 0.673 0.970 0.322 1.965
7 0.673 0.957 0.300 1.929
8 0.672 0.935 0.291 1.899
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
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): 158.684
User time (sec): 157.752
System time (sec): 0.932
Elapsed time (sec): 158.872
Maximum memory used (kb): 887548.
Average memory used (kb): N/A
Minor page faults: 173017
Major page faults: 0
Voluntary context switches: 2470