./iterations/neb0_image06_iter225_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 06:59:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.228 0.487- 6 1.64 5 1.64
2 0.575 0.478 0.478- 6 1.63 8 1.63
3 0.295 0.352 0.651- 7 1.64 5 1.65
4 0.330 0.577 0.504- 7 1.66 8 1.73
5 0.331 0.217 0.565- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.320 0.460- 12 1.48 11 1.48 2 1.63 1 1.64
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.335 0.106 0.663- 5 1.48
10 0.225 0.195 0.462- 5 1.49
11 0.652 0.299 0.320- 6 1.48
12 0.713 0.292 0.561- 6 1.48
13 0.146 0.546 0.697- 7 1.49
14 0.383 0.576 0.744- 7 1.48
15 0.389 0.811 0.527- 18 0.77
16 0.470 0.650 0.306- 8 1.48
17 0.589 0.715 0.499- 8 1.52
18 0.321 0.781 0.505- 15 0.77
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)
0.475089790 0.228460410 0.487232080
0.575285940 0.478186970 0.478188470
0.295240190 0.352084880 0.651460830
0.329742840 0.576731280 0.503530300
0.330776160 0.216580390 0.564924160
0.608230130 0.319927720 0.460396090
0.284572090 0.516124600 0.651645180
0.488943090 0.613105320 0.447816310
0.334595930 0.105569850 0.663176400
0.225415550 0.194510860 0.462417610
0.651803360 0.298803330 0.320141250
0.712995640 0.292255980 0.561398860
0.145689530 0.546298370 0.697098420
0.383027940 0.575977850 0.744242020
0.388698940 0.811101500 0.527195670
0.469587010 0.650358770 0.306006910
0.588934210 0.715162990 0.498851920
0.321457590 0.781276830 0.505335640
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)
0.47508979 0.22846041 0.48723208
0.57528594 0.47818697 0.47818847
0.29524019 0.35208488 0.65146083
0.32974284 0.57673128 0.50353030
0.33077616 0.21658039 0.56492416
0.60823013 0.31992772 0.46039609
0.28457209 0.51612460 0.65164518
0.48894309 0.61310532 0.44781631
0.33459593 0.10556985 0.66317640
0.22541555 0.19451086 0.46241761
0.65180336 0.29880333 0.32014125
0.71299564 0.29225598 0.56139886
0.14568953 0.54629837 0.69709842
0.38302794 0.57597785 0.74424202
0.38869894 0.81110150 0.52719567
0.46958701 0.65035877 0.30600691
0.58893421 0.71516299 0.49885192
0.32145759 0.78127683 0.50533564
position of ions in cartesian coordinates (Angst):
4.75089790 2.28460410 4.87232080
5.75285940 4.78186970 4.78188470
2.95240190 3.52084880 6.51460830
3.29742840 5.76731280 5.03530300
3.30776160 2.16580390 5.64924160
6.08230130 3.19927720 4.60396090
2.84572090 5.16124600 6.51645180
4.88943090 6.13105320 4.47816310
3.34595930 1.05569850 6.63176400
2.25415550 1.94510860 4.62417610
6.51803360 2.98803330 3.20141250
7.12995640 2.92255980 5.61398860
1.45689530 5.46298370 6.97098420
3.83027940 5.75977850 7.44242020
3.88698940 8.11101500 5.27195670
4.69587010 6.50358770 3.06006910
5.88934210 7.15162990 4.98851920
3.21457590 7.81276830 5.05335640
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3704554E+03 (-0.1434950E+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 = 1147.45152484
-Hartree energ DENC = -2939.41105442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41229960
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00732440
eigenvalues EBANDS = -270.71487414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.45538947 eV
energy without entropy = 370.46271387 energy(sigma->0) = 370.45783093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3668486E+03 (-0.3548192E+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 = 1147.45152484
-Hartree energ DENC = -2939.41105442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41229960
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147123
eigenvalues EBANDS = -637.57226066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60679858 eV
energy without entropy = 3.60532735 energy(sigma->0) = 3.60630817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9911709E+02 (-0.9876750E+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 = 1147.45152484
-Hartree energ DENC = -2939.41105442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41229960
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01886329
eigenvalues EBANDS = -736.70674295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51029166 eV
energy without entropy = -95.52915495 energy(sigma->0) = -95.51657942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4775295E+01 (-0.4760707E+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 = 1147.45152484
-Hartree energ DENC = -2939.41105442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41229960
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624850
eigenvalues EBANDS = -741.48942296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28558645 eV
energy without entropy = -100.31183496 energy(sigma->0) = -100.29433595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9916606E-01 (-0.9911827E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6875500 magnetization
Broyden mixing:
rms(total) = 0.22524E+01 rms(broyden)= 0.22514E+01
rms(prec ) = 0.27547E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -2939.41105442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41229960
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02586680
eigenvalues EBANDS = -741.58820732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38475251 eV
energy without entropy = -100.41061931 energy(sigma->0) = -100.39337478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8561098E+01 (-0.3033193E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1203494 magnetization
Broyden mixing:
rms(total) = 0.11798E+01 rms(broyden)= 0.11794E+01
rms(prec ) = 0.13115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3040.69356186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12627100
PAW double counting = 3132.14388637 -3070.50323802
entropy T*S EENTRO = 0.01825004
eigenvalues EBANDS = -637.00193765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.82365409 eV
energy without entropy = -91.84190413 energy(sigma->0) = -91.82973743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8316122E+00 (-0.1756380E+00)
number of electron 49.9999942 magnetization
augmentation part 2.0306276 magnetization
Broyden mixing:
rms(total) = 0.48096E+00 rms(broyden)= 0.48089E+00
rms(prec ) = 0.58618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.1224 1.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3067.27227305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23998212
PAW double counting = 4814.91163835 -4753.38792999
entropy T*S EENTRO = 0.01615982
eigenvalues EBANDS = -611.58629517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99204189 eV
energy without entropy = -91.00820171 energy(sigma->0) = -90.99742850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3770564E+00 (-0.5632560E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0534302 magnetization
Broyden mixing:
rms(total) = 0.16617E+00 rms(broyden)= 0.16616E+00
rms(prec ) = 0.22730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1827 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3082.69423699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47623449
PAW double counting = 5545.56485552 -5484.03816598
entropy T*S EENTRO = 0.01470646
eigenvalues EBANDS = -597.02505501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61498548 eV
energy without entropy = -90.62969194 energy(sigma->0) = -90.61988763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8875246E-01 (-0.1289194E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0540600 magnetization
Broyden mixing:
rms(total) = 0.42856E-01 rms(broyden)= 0.42834E-01
rms(prec ) = 0.87290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3835 1.0881 1.0881 1.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3099.06996602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48522018
PAW double counting = 5842.90185242 -5781.43161411
entropy T*S EENTRO = 0.01445758
eigenvalues EBANDS = -581.51285909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52623301 eV
energy without entropy = -90.54069059 energy(sigma->0) = -90.53105221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1014402E-01 (-0.3602437E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0455087 magnetization
Broyden mixing:
rms(total) = 0.28582E-01 rms(broyden)= 0.28573E-01
rms(prec ) = 0.54611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.5051 2.5051 0.9580 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3107.99067807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83481790
PAW double counting = 5861.73063281 -5800.27138245
entropy T*S EENTRO = 0.01467318
eigenvalues EBANDS = -572.92082840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51608900 eV
energy without entropy = -90.53076218 energy(sigma->0) = -90.52098006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4130946E-02 (-0.9794119E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0515000 magnetization
Broyden mixing:
rms(total) = 0.15233E-01 rms(broyden)= 0.15226E-01
rms(prec ) = 0.31115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
2.6997 1.9154 1.5892 0.9861 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3110.76594090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80269611
PAW double counting = 5781.48505229 -5719.98371375
entropy T*S EENTRO = 0.01477967
eigenvalues EBANDS = -570.15976940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52021994 eV
energy without entropy = -90.53499961 energy(sigma->0) = -90.52514650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2468854E-02 (-0.2847729E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0489079 magnetization
Broyden mixing:
rms(total) = 0.82362E-02 rms(broyden)= 0.82333E-02
rms(prec ) = 0.19885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
3.3486 2.4608 1.9853 1.1174 1.1174 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3113.47147995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90778185
PAW double counting = 5808.02275256 -5746.52561939
entropy T*S EENTRO = 0.01471655
eigenvalues EBANDS = -567.55751645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52268880 eV
energy without entropy = -90.53740534 energy(sigma->0) = -90.52759431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3897988E-02 (-0.1674695E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0501524 magnetization
Broyden mixing:
rms(total) = 0.69163E-02 rms(broyden)= 0.69147E-02
rms(prec ) = 0.11914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
3.5612 2.4005 2.4005 0.9395 1.1252 1.1252 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3115.07091578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89904838
PAW double counting = 5790.90755003 -5729.39763264
entropy T*S EENTRO = 0.01471995
eigenvalues EBANDS = -565.96603276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52658678 eV
energy without entropy = -90.54130674 energy(sigma->0) = -90.53149344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3434170E-02 (-0.1047274E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0492398 magnetization
Broyden mixing:
rms(total) = 0.39172E-02 rms(broyden)= 0.39136E-02
rms(prec ) = 0.69253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
5.2509 2.6725 2.2189 1.3724 0.9197 1.0995 1.0995 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3115.94221077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91656013
PAW double counting = 5799.93448398 -5738.42885377
entropy T*S EENTRO = 0.01478758
eigenvalues EBANDS = -565.11146414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53002095 eV
energy without entropy = -90.54480853 energy(sigma->0) = -90.53495015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1802039E-02 (-0.2908650E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0486501 magnetization
Broyden mixing:
rms(total) = 0.36724E-02 rms(broyden)= 0.36716E-02
rms(prec ) = 0.53799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
5.9451 2.7471 2.3290 1.8617 0.9596 0.9596 1.1069 1.1069 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.22272298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91801997
PAW double counting = 5802.73229922 -5741.22776731
entropy T*S EENTRO = 0.01476495
eigenvalues EBANDS = -564.83309287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53182299 eV
energy without entropy = -90.54658794 energy(sigma->0) = -90.53674464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.1601192E-02 (-0.3688840E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0489321 magnetization
Broyden mixing:
rms(total) = 0.17693E-02 rms(broyden)= 0.17668E-02
rms(prec ) = 0.27364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
6.8332 3.2416 2.5849 1.9866 1.2946 1.1369 1.1369 0.9567 0.9078 1.0636
1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.25252813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91255591
PAW double counting = 5801.18869164 -5739.68364983
entropy T*S EENTRO = 0.01473223
eigenvalues EBANDS = -564.79990204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53342419 eV
energy without entropy = -90.54815641 energy(sigma->0) = -90.53833493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.7115482E-03 (-0.1032756E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0493531 magnetization
Broyden mixing:
rms(total) = 0.13079E-02 rms(broyden)= 0.13073E-02
rms(prec ) = 0.16849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
7.1706 3.5188 2.5653 2.1127 1.5659 1.1304 1.1304 0.9237 0.9962 0.9962
1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.16131110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90687980
PAW double counting = 5800.01210700 -5738.50632836
entropy T*S EENTRO = 0.01473477
eigenvalues EBANDS = -564.88689388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53413573 eV
energy without entropy = -90.54887051 energy(sigma->0) = -90.53904733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2233581E-03 (-0.2068665E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0493340 magnetization
Broyden mixing:
rms(total) = 0.82637E-03 rms(broyden)= 0.82630E-03
rms(prec ) = 0.10720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1104
7.5383 4.3093 2.6686 2.5676 1.8264 1.0660 1.0660 1.1566 1.1566 1.1079
1.1079 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.13526109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90561306
PAW double counting = 5799.71868973 -5738.21280875
entropy T*S EENTRO = 0.01473307
eigenvalues EBANDS = -564.91200113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53435909 eV
energy without entropy = -90.54909216 energy(sigma->0) = -90.53927011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1334951E-03 (-0.2391804E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0491580 magnetization
Broyden mixing:
rms(total) = 0.22182E-03 rms(broyden)= 0.22115E-03
rms(prec ) = 0.32419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1001
7.6519 4.5169 2.5473 2.5473 1.9065 1.9065 1.0599 1.0599 1.1443 1.1443
1.0355 1.0355 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.13194253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90586247
PAW double counting = 5800.26760183 -5738.76193581
entropy T*S EENTRO = 0.01473928
eigenvalues EBANDS = -564.91549385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53449259 eV
energy without entropy = -90.54923187 energy(sigma->0) = -90.53940568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2641986E-04 (-0.5121792E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0491595 magnetization
Broyden mixing:
rms(total) = 0.33165E-03 rms(broyden)= 0.33153E-03
rms(prec ) = 0.41122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1015
7.8682 4.7730 2.6959 2.6959 2.3079 1.7737 1.0748 1.0748 1.1554 1.1554
1.0950 1.0950 0.9274 0.9274 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.13874567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90623395
PAW double counting = 5800.52589114 -5739.02028065
entropy T*S EENTRO = 0.01473833
eigenvalues EBANDS = -564.90903214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53451901 eV
energy without entropy = -90.54925734 energy(sigma->0) = -90.53943178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1051629E-04 (-0.1507536E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0491644 magnetization
Broyden mixing:
rms(total) = 0.20428E-03 rms(broyden)= 0.20426E-03
rms(prec ) = 0.25390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0854
7.9486 4.9323 2.9493 2.6474 1.8159 1.7713 1.7713 1.0587 1.0587 1.1587
1.1587 1.2127 1.0158 0.9847 0.9847 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.13968592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90631658
PAW double counting = 5800.33352929 -5738.82791669
entropy T*S EENTRO = 0.01473676
eigenvalues EBANDS = -564.90818557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53452952 eV
energy without entropy = -90.54926628 energy(sigma->0) = -90.53944178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2086541E-05 (-0.1522509E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0491644 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.45152484
-Hartree energ DENC = -3116.13618992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90610700
PAW double counting = 5800.09206628 -5738.58640112
entropy T*S EENTRO = 0.01473502
eigenvalues EBANDS = -564.91152489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53453161 eV
energy without entropy = -90.54926663 energy(sigma->0) = -90.53944328
--------------------------------------------------------------------------------------------------------
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 -79.7366 2 -79.7211 3 -79.6497 4 -79.5056 5 -93.1179
6 -93.0820 7 -93.1186 8 -93.3426 9 -39.6442 10 -39.6210
11 -39.6734 12 -39.6753 13 -39.8119 14 -39.6199 15 -40.6084
16 -39.7611 17 -39.6431 18 -40.7389
E-fermi : -5.6861 XC(G=0): -2.5636 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3041 2.00000
2 -23.7814 2.00000
3 -23.6777 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.772 20.580 0.048 0.031 -0.005 -0.060 -0.040 0.006
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-0.025 0.031 0.010 -10.251 0.051 -0.013 12.663 -0.069
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 415.64988 1297.33495 -565.53546 -54.08242 -85.60652 -583.34261
Hartree 1055.12661 1731.35931 329.65435 -44.09608 -59.87402 -388.31858
E(xc) -204.29892 -203.85680 -205.03267 -0.04625 0.04183 -0.44701
Local -2043.24412 -3587.89253 -358.55161 97.88541 145.53761 956.66188
n-local 15.57347 14.19826 15.18432 1.49169 -1.53766 0.33012
augment 7.21298 6.97775 8.00403 -0.17129 0.15639 0.49348
Kinetic 740.45138 735.43423 766.04957 -3.34324 1.92892 15.87290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9956610 1.0882389 -2.6944173 -2.3621887 0.6465595 1.2501933
in kB -9.6061121 1.7435517 -4.3169343 -3.7846451 1.0359029 2.0030314
external PRESSURE = -4.0598315 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.189E+03 0.777E+02 0.488E+02 -.205E+03 -.878E+02 -.168E+01 0.152E+02 0.102E+02 -.148E-04 -.178E-03 -.374E-04
-.184E+03 -.653E+02 0.166E+02 0.196E+03 0.707E+02 -.632E+01 -.116E+02 -.534E+01 -.104E+02 -.819E-04 0.903E-04 -.791E-04
0.120E+03 0.692E+02 -.172E+03 -.125E+03 -.751E+02 0.189E+03 0.520E+01 0.589E+01 -.168E+02 -.668E-04 0.102E-03 -.119E-04
0.149E+03 -.118E+03 0.949E+02 -.166E+03 0.123E+03 -.114E+03 0.176E+02 -.482E+01 0.188E+02 -.207E-03 0.548E-04 -.106E-03
0.100E+03 0.153E+03 -.872E+01 -.103E+03 -.156E+03 0.882E+01 0.242E+01 0.285E+01 0.249E-01 -.730E-04 -.378E-03 -.901E-04
-.171E+03 0.806E+02 0.553E+02 0.174E+03 -.804E+02 -.561E+02 -.275E+01 -.223E+00 0.699E+00 0.135E-03 -.215E-04 -.664E-04
0.986E+02 -.907E+02 -.140E+03 -.976E+02 0.927E+02 0.143E+03 -.725E+00 -.213E+01 -.317E+01 0.434E-04 0.527E-03 -.260E-03
-.535E+02 -.155E+03 0.830E+02 0.580E+02 0.157E+03 -.871E+02 -.513E+01 -.131E+01 0.431E+01 -.403E-03 0.788E-04 0.243E-04
0.757E+01 0.405E+02 -.321E+02 -.742E+01 -.430E+02 0.342E+02 -.614E-01 0.239E+01 -.215E+01 -.761E-05 -.606E-04 0.199E-04
0.408E+02 0.217E+02 0.306E+02 -.431E+02 -.222E+02 -.328E+02 0.226E+01 0.474E+00 0.219E+01 -.108E-04 -.297E-04 -.161E-04
-.277E+02 0.142E+02 0.474E+02 0.287E+02 -.148E+02 -.505E+02 -.928E+00 0.421E+00 0.304E+01 0.152E-04 -.126E-04 -.475E-04
-.450E+02 0.163E+02 -.256E+02 0.474E+02 -.171E+02 0.278E+02 -.228E+01 0.546E+00 -.221E+01 0.282E-04 -.276E-05 0.210E-04
0.459E+02 -.167E+02 -.246E+02 -.488E+02 0.175E+02 0.253E+02 0.294E+01 -.583E+00 -.105E+01 -.457E-05 0.192E-04 0.314E-04
-.167E+02 -.253E+02 -.490E+02 0.190E+02 0.266E+02 0.514E+02 -.213E+01 -.132E+01 -.198E+01 -.413E-05 0.366E-04 0.353E-04
-.130E+02 -.346E+02 -.885E+01 0.167E+02 0.370E+02 0.102E+02 -.416E+01 -.197E+01 -.147E+01 -.608E-05 0.176E-04 0.291E-05
-.141E+01 -.227E+02 0.513E+02 0.867E+00 0.234E+02 -.546E+02 0.401E+00 -.874E+00 0.309E+01 -.149E-04 0.339E-04 -.355E-04
-.350E+02 -.388E+02 -.686E+01 0.363E+02 0.407E+02 0.813E+01 -.212E+01 -.193E+01 -.887E+00 -.272E-04 0.370E-04 -.119E-04
0.310E+02 -.268E+02 0.766E+01 -.349E+02 0.255E+02 -.887E+01 0.437E+01 0.192E+01 0.134E+01 0.731E-05 -.221E-04 0.302E-05
-----------------------------------------------------------------------------------------------
-.163E+01 -.924E+01 -.358E+01 -.639E-13 0.533E-13 -.551E-13 0.162E+01 0.923E+01 0.357E+01 -.693E-03 0.292E-03 -.624E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75090 2.28460 4.87232 -0.084611 -0.130049 0.083507
5.75286 4.78187 4.78188 0.040508 0.049991 -0.130885
2.95240 3.52085 6.51461 0.072015 -0.035733 -0.047776
3.29743 5.76731 5.03530 0.914725 -0.118217 -0.129502
3.30776 2.16580 5.64924 -0.132773 0.099525 0.124664
6.08230 3.19928 4.60396 0.093089 -0.084954 -0.101215
2.84572 5.16125 6.51645 0.296009 -0.168769 -0.115307
4.88943 6.13105 4.47816 -0.620899 -0.128983 0.166987
3.34596 1.05570 6.63176 0.085076 -0.083054 -0.006689
2.25416 1.94511 4.62418 0.001950 -0.001558 -0.047378
6.51803 2.98803 3.20141 0.070466 -0.173220 -0.027639
7.12996 2.92256 5.61399 0.079430 -0.220116 0.006329
1.45690 5.46298 6.97098 0.051813 0.180316 -0.368724
3.83028 5.75978 7.44242 0.101818 -0.063792 0.382299
3.88699 8.11101 5.27196 -0.462890 0.476968 -0.104577
4.69587 6.50359 3.06007 -0.137601 -0.204683 -0.189407
5.88934 7.15163 4.98852 -0.790436 -0.040049 0.378789
3.21458 7.81277 5.05336 0.422311 0.646379 0.126523
-----------------------------------------------------------------------------------
total drift: -0.010164 -0.008615 -0.011499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5345316095 eV
energy without entropy= -90.5492666273 energy(sigma->0) = -90.53944328
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.218
2 1.236 2.990 0.005 4.231
3 1.236 2.973 0.005 4.214
4 1.245 2.928 0.006 4.179
5 0.672 0.955 0.306 1.932
6 0.674 0.968 0.318 1.961
7 0.673 0.956 0.299 1.928
8 0.670 0.924 0.280 1.874
9 0.153 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 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.183
User time (sec): 157.343
System time (sec): 0.840
Elapsed time (sec): 158.660
Maximum memory used (kb): 897128.
Average memory used (kb): N/A
Minor page faults: 167918
Major page faults: 0
Voluntary context switches: 4432