iterations/neb0_image03_iter20_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 2024.09.29 21:23:44
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 0.469 0.232 0.479- 5 1.65 6 1.67
2 0.547 0.476 0.380- 6 1.67 8 1.70
3 0.332 0.376 0.662- 7 1.63 5 1.64
4 0.308 0.634 0.592- 18 0.98 7 1.66
5 0.331 0.241 0.568- 10 1.51 9 1.51 3 1.64 1 1.65
6 0.599 0.326 0.434- 11 1.52 12 1.52 1 1.67 2 1.67
7 0.275 0.521 0.709- 13 1.49 14 1.50 3 1.63 4 1.66
8 0.514 0.642 0.389- 16 1.46 17 1.49 15 1.52 2 1.70
9 0.326 0.118 0.654- 5 1.51
10 0.214 0.244 0.473- 5 1.51
11 0.669 0.243 0.328- 6 1.52
12 0.691 0.336 0.554- 6 1.52
13 0.127 0.505 0.721- 7 1.49
14 0.343 0.547 0.840- 7 1.50
15 0.385 0.721 0.370- 8 1.52
16 0.586 0.697 0.273- 8 1.46
17 0.574 0.681 0.520- 8 1.49
18 0.321 0.731 0.585- 4 0.98
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)
0.469401900 0.231715440 0.478823120
0.547138160 0.475863270 0.380086990
0.331571800 0.376138000 0.661909830
0.307911550 0.634066480 0.592107440
0.330793170 0.241330540 0.567986470
0.599020660 0.326317200 0.434154660
0.274607010 0.521327180 0.708944730
0.514271830 0.642323240 0.388555620
0.325562900 0.117957690 0.654456240
0.214053470 0.244012260 0.472738270
0.668909530 0.243268780 0.328456590
0.690962020 0.336142920 0.554237040
0.126907700 0.504765980 0.720885180
0.342566670 0.547486810 0.839812320
0.385373260 0.720902680 0.369956190
0.586419960 0.696794520 0.273303890
0.574102380 0.680714600 0.519972410
0.320512160 0.731390370 0.584671010
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)
0.46940190 0.23171544 0.47882312
0.54713816 0.47586327 0.38008699
0.33157180 0.37613800 0.66190983
0.30791155 0.63406648 0.59210744
0.33079317 0.24133054 0.56798647
0.59902066 0.32631720 0.43415466
0.27460701 0.52132718 0.70894473
0.51427183 0.64232324 0.38855562
0.32556290 0.11795769 0.65445624
0.21405347 0.24401226 0.47273827
0.66890953 0.24326878 0.32845659
0.69096202 0.33614292 0.55423704
0.12690770 0.50476598 0.72088518
0.34256667 0.54748681 0.83981232
0.38537326 0.72090268 0.36995619
0.58641996 0.69679452 0.27330389
0.57410238 0.68071460 0.51997241
0.32051216 0.73139037 0.58467101
position of ions in cartesian coordinates (Angst):
4.69401900 2.31715440 4.78823120
5.47138160 4.75863270 3.80086990
3.31571800 3.76138000 6.61909830
3.07911550 6.34066480 5.92107440
3.30793170 2.41330540 5.67986470
5.99020660 3.26317200 4.34154660
2.74607010 5.21327180 7.08944730
5.14271830 6.42323240 3.88555620
3.25562900 1.17957690 6.54456240
2.14053470 2.44012260 4.72738270
6.68909530 2.43268780 3.28456590
6.90962020 3.36142920 5.54237040
1.26907700 5.04765980 7.20885180
3.42566670 5.47486810 8.39812320
3.85373260 7.20902680 3.69956190
5.86419960 6.96794520 2.73303890
5.74102380 6.80714600 5.19972410
3.20512160 7.31390370 5.84671010
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3627881E+03 (-0.1429044E+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 = 917.61542979
-Hartree energ DENC = -2718.36204464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65976606
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01300770
eigenvalues EBANDS = -268.83682345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.78813806 eV
energy without entropy = 362.80114576 energy(sigma->0) = 362.79247396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3585649E+03 (-0.3455591E+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 = 917.61542979
-Hartree energ DENC = -2718.36204464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65976606
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01097129
eigenvalues EBANDS = -627.42566770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22327279 eV
energy without entropy = 4.21230150 energy(sigma->0) = 4.21961570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9921688E+02 (-0.9884447E+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 = 917.61542979
-Hartree energ DENC = -2718.36204464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65976606
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020443
eigenvalues EBANDS = -726.65178068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.99360705 eV
energy without entropy = -95.01381148 energy(sigma->0) = -95.00034186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4392371E+01 (-0.4382921E+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 = 917.61542979
-Hartree energ DENC = -2718.36204464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65976606
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03749135
eigenvalues EBANDS = -731.06143844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.38597789 eV
energy without entropy = -99.42346924 energy(sigma->0) = -99.39847500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8521144E-01 (-0.8516693E-01)
number of electron 50.0000063 magnetization
augmentation part 2.6765410 magnetization
Broyden mixing:
rms(total) = 0.21791E+01 rms(broyden)= 0.21780E+01
rms(prec ) = 0.26947E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2718.36204464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65976606
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03691878
eigenvalues EBANDS = -731.14607731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.47118932 eV
energy without entropy = -99.50810810 energy(sigma->0) = -99.48349558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8515047E+01 (-0.3076851E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1093673 magnetization
Broyden mixing:
rms(total) = 0.11333E+01 rms(broyden)= 0.11329E+01
rms(prec ) = 0.12686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2819.97013464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30700946
PAW double counting = 3035.45160289 -2973.83148128
entropy T*S EENTRO = 0.03070219
eigenvalues EBANDS = -626.19442172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95614212 eV
energy without entropy = -90.98684431 energy(sigma->0) = -90.96637619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8013982E+00 (-0.1706085E+00)
number of electron 50.0000053 magnetization
augmentation part 2.0262672 magnetization
Broyden mixing:
rms(total) = 0.47789E+00 rms(broyden)= 0.47783E+00
rms(prec ) = 0.58779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
1.1364 1.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2844.06494824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.24986662
PAW double counting = 4523.87405549 -4462.34744434
entropy T*S EENTRO = 0.02596397
eigenvalues EBANDS = -603.14281841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15474393 eV
energy without entropy = -90.18070790 energy(sigma->0) = -90.16339859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3907544E+00 (-0.5963797E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0485088 magnetization
Broyden mixing:
rms(total) = 0.16575E+00 rms(broyden)= 0.16574E+00
rms(prec ) = 0.22982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.1629 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2858.93553643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47441996
PAW double counting = 5183.51176066 -5121.98699609
entropy T*S EENTRO = 0.02336777
eigenvalues EBANDS = -589.10158639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76398952 eV
energy without entropy = -89.78735730 energy(sigma->0) = -89.77177878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9036512E-01 (-0.1326621E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0503990 magnetization
Broyden mixing:
rms(total) = 0.44075E-01 rms(broyden)= 0.44052E-01
rms(prec ) = 0.88859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.3808 1.0904 1.0904 1.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2874.93201898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48331272
PAW double counting = 5440.43012060 -5378.96400862
entropy T*S EENTRO = 0.02201986
eigenvalues EBANDS = -573.96363096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67362440 eV
energy without entropy = -89.69564426 energy(sigma->0) = -89.68096435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7965682E-02 (-0.4369928E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0408980 magnetization
Broyden mixing:
rms(total) = 0.32495E-01 rms(broyden)= 0.32482E-01
rms(prec ) = 0.57181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.2665 2.2665 0.9375 1.1283 1.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2883.43947487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84859635
PAW double counting = 5472.73459031 -5411.28383598
entropy T*S EENTRO = 0.02074920
eigenvalues EBANDS = -565.79686472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66565872 eV
energy without entropy = -89.68640792 energy(sigma->0) = -89.67257512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4495400E-02 (-0.1031537E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0465137 magnetization
Broyden mixing:
rms(total) = 0.12333E-01 rms(broyden)= 0.12326E-01
rms(prec ) = 0.32024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.6323 2.2657 1.0395 1.0395 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2884.76639014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78653801
PAW double counting = 5408.32605856 -5346.83753133
entropy T*S EENTRO = 0.02044318
eigenvalues EBANDS = -564.44985339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67015412 eV
energy without entropy = -89.69059730 energy(sigma->0) = -89.67696851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2017174E-02 (-0.3640708E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0464930 magnetization
Broyden mixing:
rms(total) = 0.12214E-01 rms(broyden)= 0.12212E-01
rms(prec ) = 0.23416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
2.8669 2.6332 0.9449 1.2036 1.2036 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2887.48570925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88007422
PAW double counting = 5415.89293097 -5354.40051967
entropy T*S EENTRO = 0.02010535
eigenvalues EBANDS = -561.82963391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67217129 eV
energy without entropy = -89.69227664 energy(sigma->0) = -89.67887308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.3884869E-02 (-0.2628433E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0445423 magnetization
Broyden mixing:
rms(total) = 0.79092E-02 rms(broyden)= 0.79054E-02
rms(prec ) = 0.14201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
3.4989 2.4033 2.4033 0.9460 1.1223 1.1223 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2889.02983478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89302669
PAW double counting = 5410.28494569 -5348.78704131
entropy T*S EENTRO = 0.01951964
eigenvalues EBANDS = -560.30725308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67605616 eV
energy without entropy = -89.69557580 energy(sigma->0) = -89.68256271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.2754230E-02 (-0.9025083E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0439884 magnetization
Broyden mixing:
rms(total) = 0.62232E-02 rms(broyden)= 0.62224E-02
rms(prec ) = 0.95500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
4.1303 2.4578 2.4578 1.1616 1.1616 1.0247 0.8995 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.20659384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92813147
PAW double counting = 5421.06385496 -5359.56509201
entropy T*S EENTRO = 0.01928181
eigenvalues EBANDS = -559.16897377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67881039 eV
energy without entropy = -89.69809221 energy(sigma->0) = -89.68523766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2272698E-02 (-0.7419313E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0442662 magnetization
Broyden mixing:
rms(total) = 0.29533E-02 rms(broyden)= 0.29498E-02
rms(prec ) = 0.50860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7943
5.2595 2.6755 2.2301 1.5045 0.9655 0.9655 1.1242 1.1242 1.0469 1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.47376342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92502080
PAW double counting = 5416.29016850 -5354.79200204
entropy T*S EENTRO = 0.01922120
eigenvalues EBANDS = -558.90030912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68108309 eV
energy without entropy = -89.70030429 energy(sigma->0) = -89.68749016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1090544E-02 (-0.1306148E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0447521 magnetization
Broyden mixing:
rms(total) = 0.19806E-02 rms(broyden)= 0.19801E-02
rms(prec ) = 0.33188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
5.8232 2.8062 2.4565 1.8071 1.0583 1.0583 1.1472 1.1472 1.1578 0.9550
0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.44123406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91444128
PAW double counting = 5413.92890959 -5352.42927201
entropy T*S EENTRO = 0.01915714
eigenvalues EBANDS = -558.92475655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68217364 eV
energy without entropy = -89.70133077 energy(sigma->0) = -89.68855935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.9343648E-03 (-0.1343778E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0448777 magnetization
Broyden mixing:
rms(total) = 0.10435E-02 rms(broyden)= 0.10426E-02
rms(prec ) = 0.16151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8712
6.3846 3.0291 2.4978 1.9596 1.0602 1.0602 1.3904 1.1273 1.1273 0.9456
0.9456 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.51038542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91341157
PAW double counting = 5415.13896688 -5353.63996255
entropy T*S EENTRO = 0.01910751
eigenvalues EBANDS = -558.85482697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68310800 eV
energy without entropy = -89.70221551 energy(sigma->0) = -89.68947717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.2538278E-03 (-0.2138022E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0447553 magnetization
Broyden mixing:
rms(total) = 0.59103E-03 rms(broyden)= 0.59083E-03
rms(prec ) = 0.95857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
7.1521 3.8009 2.6023 2.2309 1.5828 1.0635 1.0635 1.1107 1.1107 0.9294
0.9294 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.50949755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91315542
PAW double counting = 5415.80668536 -5354.30802154
entropy T*S EENTRO = 0.01908428
eigenvalues EBANDS = -558.85534878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68336183 eV
energy without entropy = -89.70244611 energy(sigma->0) = -89.68972325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1864632E-03 (-0.2385252E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0446740 magnetization
Broyden mixing:
rms(total) = 0.30005E-03 rms(broyden)= 0.29970E-03
rms(prec ) = 0.47699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
7.3559 3.8966 2.5533 2.2402 1.4857 1.0729 1.0729 1.1617 1.1617 1.1798
1.1798 1.0837 0.9258 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.48977804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91205696
PAW double counting = 5416.13757746 -5354.63884582
entropy T*S EENTRO = 0.01906039
eigenvalues EBANDS = -558.87420022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68354829 eV
energy without entropy = -89.70260868 energy(sigma->0) = -89.68990175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.5177454E-04 (-0.3360937E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0446605 magnetization
Broyden mixing:
rms(total) = 0.13595E-03 rms(broyden)= 0.13590E-03
rms(prec ) = 0.26015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0422
7.7453 4.4842 2.6763 2.3347 2.3347 1.4924 1.0720 1.0720 1.1553 1.1553
1.1365 1.1365 0.9749 0.9749 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.48500784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91206965
PAW double counting = 5415.93565409 -5354.43695843
entropy T*S EENTRO = 0.01906864
eigenvalues EBANDS = -558.87900717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68360007 eV
energy without entropy = -89.70266871 energy(sigma->0) = -89.68995628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4743776E-04 (-0.7554914E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0446557 magnetization
Broyden mixing:
rms(total) = 0.20850E-03 rms(broyden)= 0.20839E-03
rms(prec ) = 0.27545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
7.7859 4.6811 2.7702 2.5981 2.0589 1.5389 1.0745 1.0745 1.0649 1.0649
1.0925 1.0925 0.9225 0.9225 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.48103020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91209476
PAW double counting = 5415.77737650 -5354.27861811
entropy T*S EENTRO = 0.01906851
eigenvalues EBANDS = -558.88311995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68364750 eV
energy without entropy = -89.70271601 energy(sigma->0) = -89.69000367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2695640E-05 (-0.8895945E-07)
number of electron 50.0000054 magnetization
augmentation part 2.0446557 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.61542979
-Hartree energ DENC = -2890.47735048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91190070
PAW double counting = 5415.77904551 -5354.28024557
entropy T*S EENTRO = 0.01906042
eigenvalues EBANDS = -558.88664176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68365020 eV
energy without entropy = -89.70271062 energy(sigma->0) = -89.69000367
--------------------------------------------------------------------------------------------------------
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 -79.5152 2 -79.5009 3 -79.7699 4 -79.8213 5 -93.1807
6 -93.2061 7 -93.1535 8 -92.7945 9 -39.6528 10 -39.5678
11 -39.5457 12 -39.4994 13 -39.5277 14 -39.6003 15 -39.6672
16 -39.3528 17 -39.5196 18 -44.1074
E-fermi : -5.6173 XC(G=0): -2.6478 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2221 2.00000
2 -23.8462 2.00000
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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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-16.724 20.520 0.061 0.028 -0.009 -0.076 -0.035 0.011
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total augmentation occupancy for first ion, spin component: 1
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-0.010 -0.004 0.048 -0.083 0.400 0.014 -0.023 0.074
------------------------ 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 -90.82210 1165.20393 -156.76852 -96.47502 -59.91495 -625.60007
Hartree 697.49962 1531.09568 661.88535 -62.01752 -34.85857 -449.86119
E(xc) -203.73119 -202.47860 -203.76605 -0.01742 -0.10351 -0.41128
Local -1199.36168 -3232.20796 -1100.59071 158.87386 92.32479 1062.44178
n-local 14.68598 14.91760 15.11982 -2.08619 -0.49909 0.61076
augment 8.25806 5.72539 8.36209 0.22148 0.21538 0.46271
Kinetic 761.72197 700.06641 764.38528 3.89538 4.50640 10.69361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2162816 -10.1444989 -3.8396754 2.3945823 1.6704469 -1.6636794
in kB -6.7552309 -16.2532861 -6.1518409 3.8365455 2.6763522 -2.6655095
external PRESSURE = -9.7201193 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.185E+03 0.630E+02 0.392E+02 -.205E+03 -.721E+02 -.282E+01 0.198E+02 0.910E+01 0.114E-03 -.217E-03 0.274E-03
-.670E+02 -.411E+02 0.134E+03 0.653E+02 0.397E+02 -.146E+03 0.129E+01 0.134E+01 0.122E+02 0.764E-04 0.377E-03 0.352E-03
0.295E+02 0.572E+02 -.140E+03 -.180E+02 -.603E+02 0.149E+03 -.113E+02 0.271E+01 -.100E+02 0.105E-03 0.186E-03 0.831E-03
0.699E+02 -.133E+03 0.165E+02 -.693E+02 0.115E+03 -.374E+02 -.614E+00 0.182E+02 0.209E+02 -.180E-03 0.306E-03 0.249E-03
0.115E+03 0.134E+03 -.109E+02 -.118E+03 -.136E+03 0.991E+01 0.235E+01 0.201E+01 0.681E+00 -.308E-03 0.558E-03 0.840E-03
-.162E+03 0.555E+02 0.315E+02 0.166E+03 -.583E+02 -.300E+02 -.382E+01 0.300E+01 -.145E+01 0.476E-03 -.162E-03 0.160E-03
0.909E+02 -.530E+02 -.147E+03 -.935E+02 0.525E+02 0.151E+03 0.240E+01 0.961E+00 -.394E+01 0.161E-03 -.643E-03 0.145E-03
-.149E+02 -.126E+03 0.524E+02 0.194E+02 0.133E+03 -.530E+02 -.367E+01 -.796E+01 0.827E+00 0.285E-04 0.659E-03 0.134E-04
0.109E+02 0.410E+02 -.270E+02 -.110E+02 -.431E+02 0.287E+02 0.946E-01 0.251E+01 -.174E+01 -.560E-04 -.652E-04 0.697E-04
0.442E+02 0.144E+02 0.273E+02 -.464E+02 -.143E+02 -.290E+02 0.235E+01 -.416E-01 0.196E+01 -.739E-04 0.778E-05 0.553E-04
-.321E+02 0.263E+02 0.329E+02 0.333E+02 -.275E+02 -.349E+02 -.140E+01 0.174E+01 0.207E+01 0.769E-04 -.620E-04 -.219E-04
-.425E+02 0.451E+01 -.294E+02 0.440E+02 -.412E+01 0.315E+02 -.183E+01 -.129E+00 -.239E+01 0.756E-04 0.216E-04 0.506E-04
0.499E+02 -.164E+01 -.175E+02 -.530E+02 0.144E+01 0.178E+02 0.311E+01 0.385E+00 -.231E+00 -.334E-04 -.270E-04 0.692E-04
-.983E+01 -.131E+02 -.480E+02 0.111E+02 0.138E+02 0.506E+02 -.143E+01 -.477E+00 -.273E+01 -.793E-05 -.468E-06 0.327E-04
0.229E+02 -.302E+02 0.240E+02 -.253E+02 0.309E+02 -.243E+02 0.237E+01 -.162E+01 0.424E+00 0.506E-04 0.864E-04 0.738E-06
-.214E+02 -.256E+02 0.347E+02 0.235E+02 0.270E+02 -.376E+02 -.154E+01 -.122E+01 0.257E+01 0.336E-05 0.881E-04 -.127E-04
-.298E+02 -.274E+02 -.250E+02 0.310E+02 0.284E+02 0.276E+02 -.125E+01 -.718E+00 -.271E+01 -.194E-04 0.684E-04 0.119E-06
-.773E+00 -.100E+03 0.197E+01 0.161E+01 0.107E+03 -.231E+01 -.104E+01 -.779E+01 0.858E+00 0.236E-04 0.160E-03 0.473E-04
-----------------------------------------------------------------------------------------------
0.167E+02 -.327E+02 -.264E+02 0.737E-13 -.426E-13 0.275E-13 -.167E+02 0.327E+02 0.264E+02 0.513E-03 0.134E-02 0.315E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69402 2.31715 4.78823 0.057189 0.365332 0.068974
5.47138 4.75863 3.80087 -0.441641 -0.104032 0.166832
3.31572 3.76138 6.61910 0.236537 -0.390990 -0.323326
3.07912 6.34066 5.92107 0.039111 0.117225 -0.021507
3.30793 2.41331 5.67986 0.047137 -0.218001 -0.297367
5.99021 3.26317 4.34155 -0.385018 0.144283 0.023238
2.74607 5.21327 7.08945 -0.180451 0.482270 0.187980
5.14272 6.42323 3.88556 0.831050 -0.459791 0.204182
3.25563 1.17958 6.54456 0.004480 0.326452 -0.094879
2.14053 2.44012 4.72738 0.176787 0.039842 0.219472
6.68910 2.43269 3.28457 -0.256765 0.557419 0.099003
6.90962 3.36143 5.54237 -0.267489 0.262226 -0.318667
1.26908 5.04766 7.20885 0.006291 0.185509 0.079428
3.42567 5.47487 8.39812 -0.127142 0.202778 -0.159998
3.85373 7.20903 3.69956 -0.044369 -0.889825 0.086410
5.86420 6.96795 2.73304 0.539557 0.117960 -0.321277
5.74102 6.80715 5.19972 -0.030311 0.239943 -0.120519
3.20512 7.31390 5.84671 -0.204953 -0.978599 0.522024
-----------------------------------------------------------------------------------
total drift: 0.015723 -0.002228 -0.027632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6836501988 eV
energy without entropy= -89.7027106152 energy(sigma->0) = -89.69000367
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.957 0.005 4.201
2 1.229 2.945 0.004 4.178
3 1.234 2.984 0.004 4.222
4 1.232 2.963 0.008 4.202
5 0.668 0.943 0.300 1.910
6 0.664 0.915 0.280 1.858
7 0.668 0.950 0.305 1.923
8 0.681 0.943 0.189 1.813
9 0.150 0.001 0.000 0.151
10 0.150 0.001 0.000 0.151
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.149
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.147 0.001 0.000 0.148
16 0.155 0.001 0.000 0.156
17 0.151 0.001 0.000 0.151
18 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 9.11 15.61 1.09 25.82
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): 158.949
User time (sec): 158.037
System time (sec): 0.912
Elapsed time (sec): 159.487
Maximum memory used (kb): 881612.
Average memory used (kb): N/A
Minor page faults: 151340
Major page faults: 0
Voluntary context switches: 4570