iterations/neb0_image08_iter169_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 04:22:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.229 0.493- 5 1.64 6 1.64
2 0.588 0.458 0.411- 6 1.64 8 1.65
3 0.315 0.348 0.681- 7 1.65 5 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.599 0.450- 16 1.49 17 1.49 2 1.65 4 1.65
9 0.330 0.097 0.659- 5 1.49
10 0.218 0.223 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.317 0.894 0.465- 18 0.76
16 0.468 0.667 0.325- 8 1.49
17 0.607 0.683 0.528- 8 1.49
18 0.273 0.834 0.452- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470954040 0.228522210 0.492796900
0.587564830 0.458408450 0.410754630
0.314738110 0.347893240 0.680568480
0.376846400 0.569366810 0.539099910
0.330316830 0.220590510 0.576641580
0.611982060 0.300602710 0.449996680
0.300802300 0.512000710 0.673031190
0.512018540 0.599214830 0.449978730
0.330059630 0.096594840 0.658581810
0.218255590 0.222563530 0.478226870
0.662958840 0.230884720 0.329340950
0.708039560 0.291142750 0.564031640
0.157216140 0.548803360 0.660881010
0.363695260 0.568063340 0.795753790
0.317225590 0.893728520 0.465233380
0.467693420 0.667196970 0.325489500
0.606800090 0.683418340 0.528322160
0.272919020 0.833522040 0.452328580
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)
0.47095404 0.22852221 0.49279690
0.58756483 0.45840845 0.41075463
0.31473811 0.34789324 0.68056848
0.37684640 0.56936681 0.53909991
0.33031683 0.22059051 0.57664158
0.61198206 0.30060271 0.44999668
0.30080230 0.51200071 0.67303119
0.51201854 0.59921483 0.44997873
0.33005963 0.09659484 0.65858181
0.21825559 0.22256353 0.47822687
0.66295884 0.23088472 0.32934095
0.70803956 0.29114275 0.56403164
0.15721614 0.54880336 0.66088101
0.36369526 0.56806334 0.79575379
0.31722559 0.89372852 0.46523338
0.46769342 0.66719697 0.32548950
0.60680009 0.68341834 0.52832216
0.27291902 0.83352204 0.45232858
position of ions in cartesian coordinates (Angst):
4.70954040 2.28522210 4.92796900
5.87564830 4.58408450 4.10754630
3.14738110 3.47893240 6.80568480
3.76846400 5.69366810 5.39099910
3.30316830 2.20590510 5.76641580
6.11982060 3.00602710 4.49996680
3.00802300 5.12000710 6.73031190
5.12018540 5.99214830 4.49978730
3.30059630 0.96594840 6.58581810
2.18255590 2.22563530 4.78226870
6.62958840 2.30884720 3.29340950
7.08039560 2.91142750 5.64031640
1.57216140 5.48803360 6.60881010
3.63695260 5.68063340 7.95753790
3.17225590 8.93728520 4.65233380
4.67693420 6.67196970 3.25489500
6.06800090 6.83418340 5.28322160
2.72919020 8.33522040 4.52328580
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1347
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3736265E+03 (-0.1427714E+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 = 1069.75662310
-Hartree energ DENC = -2861.78393544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03523202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00785664
eigenvalues EBANDS = -267.11408239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.62651192 eV
energy without entropy = 373.61865528 energy(sigma->0) = 373.62389304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 871
total energy-change (2. order) :-0.3709204E+03 (-0.3595366E+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 = 1069.75662310
-Hartree energ DENC = -2861.78393544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03523202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01031335
eigenvalues EBANDS = -638.03697623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.70607479 eV
energy without entropy = 2.69576144 energy(sigma->0) = 2.70263700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9942398E+02 (-0.9911768E+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 = 1069.75662310
-Hartree energ DENC = -2861.78393544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03523202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01466736
eigenvalues EBANDS = -737.46530767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71790265 eV
energy without entropy = -96.73257001 energy(sigma->0) = -96.72279177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4491804E+01 (-0.4480260E+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 = 1069.75662310
-Hartree energ DENC = -2861.78393544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03523202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824422
eigenvalues EBANDS = -741.96068804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20970616 eV
energy without entropy = -101.22795038 energy(sigma->0) = -101.21578757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8971980E-01 (-0.8966653E-01)
number of electron 50.0000138 magnetization
augmentation part 2.7012205 magnetization
Broyden mixing:
rms(total) = 0.22656E+01 rms(broyden)= 0.22647E+01
rms(prec ) = 0.27689E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -2861.78393544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03523202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792481
eigenvalues EBANDS = -742.05008843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29942595 eV
energy without entropy = -101.31735077 energy(sigma->0) = -101.30540089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8656596E+01 (-0.3098875E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1323052 magnetization
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11845E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -2963.70015292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86625641
PAW double counting = 3151.42693658 -3089.81685294
entropy T*S EENTRO = 0.02159087
eigenvalues EBANDS = -636.83238232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64283002 eV
energy without entropy = -92.66442089 energy(sigma->0) = -92.65002698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8582851E+00 (-0.1718588E+00)
number of electron 50.0000116 magnetization
augmentation part 2.0464649 magnetization
Broyden mixing:
rms(total) = 0.47897E+00 rms(broyden)= 0.47890E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1169 1.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -2990.03458893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03856219
PAW double counting = 4855.69320330 -4794.20759485
entropy T*S EENTRO = 0.01816082
eigenvalues EBANDS = -611.68406176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78454493 eV
energy without entropy = -91.80270575 energy(sigma->0) = -91.79059854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3735547E+00 (-0.5442102E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0655466 magnetization
Broyden mixing:
rms(total) = 0.16181E+00 rms(broyden)= 0.16180E+00
rms(prec ) = 0.22048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1920 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3005.59728633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33835667
PAW double counting = 5621.36516778 -5559.89008757
entropy T*S EENTRO = 0.01560201
eigenvalues EBANDS = -597.03451709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41099023 eV
energy without entropy = -91.42659224 energy(sigma->0) = -91.41619090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8053927E-01 (-0.1292063E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0674891 magnetization
Broyden mixing:
rms(total) = 0.42000E-01 rms(broyden)= 0.41979E-01
rms(prec ) = 0.84357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.4334 1.0959 1.0959 1.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3021.25690053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33790329
PAW double counting = 5918.39448614 -5856.97293569
entropy T*S EENTRO = 0.01553365
eigenvalues EBANDS = -582.24031211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33045095 eV
energy without entropy = -91.34598460 energy(sigma->0) = -91.33562884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8231605E-02 (-0.4287819E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0573136 magnetization
Broyden mixing:
rms(total) = 0.29508E-01 rms(broyden)= 0.29496E-01
rms(prec ) = 0.52117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
2.4984 2.4984 0.9568 1.1665 1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3030.96395281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72192981
PAW double counting = 5931.28611844 -5869.87902397
entropy T*S EENTRO = 0.01612146
eigenvalues EBANDS = -572.89518657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32221935 eV
energy without entropy = -91.33834081 energy(sigma->0) = -91.32759317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4769763E-02 (-0.1229923E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0642746 magnetization
Broyden mixing:
rms(total) = 0.14239E-01 rms(broyden)= 0.14231E-01
rms(prec ) = 0.29238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.7967 1.9268 1.9268 0.9561 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3032.27585137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63300811
PAW double counting = 5850.28338095 -5788.82972525
entropy T*S EENTRO = 0.01605891
eigenvalues EBANDS = -571.54563476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32698911 eV
energy without entropy = -91.34304802 energy(sigma->0) = -91.33234208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2867242E-02 (-0.2625675E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0639493 magnetization
Broyden mixing:
rms(total) = 0.95390E-02 rms(broyden)= 0.95383E-02
rms(prec ) = 0.18169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
3.5961 2.4778 2.1323 1.1541 1.1541 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3035.19194149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73710878
PAW double counting = 5871.59073716 -5810.13657152
entropy T*S EENTRO = 0.01606060
eigenvalues EBANDS = -568.73702418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32985635 eV
energy without entropy = -91.34591696 energy(sigma->0) = -91.33520989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3417699E-02 (-0.1429044E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0621867 magnetization
Broyden mixing:
rms(total) = 0.47467E-02 rms(broyden)= 0.47443E-02
rms(prec ) = 0.91966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
3.7955 2.2922 2.2922 1.4592 0.9464 1.1486 1.1923 1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3036.80880029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75127115
PAW double counting = 5868.61097236 -5807.15532931
entropy T*S EENTRO = 0.01612593
eigenvalues EBANDS = -567.13928819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33327405 eV
energy without entropy = -91.34939998 energy(sigma->0) = -91.33864936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3922777E-02 (-0.1266171E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0632083 magnetization
Broyden mixing:
rms(total) = 0.54042E-02 rms(broyden)= 0.54016E-02
rms(prec ) = 0.76885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
5.2581 2.6112 2.3281 1.5528 1.1206 1.1206 0.9070 0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.23045965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74362575
PAW double counting = 5871.62523299 -5810.16976577
entropy T*S EENTRO = 0.01616309
eigenvalues EBANDS = -566.71376753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33719683 eV
energy without entropy = -91.35335992 energy(sigma->0) = -91.34258453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6112959E-03 (-0.3214067E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0620435 magnetization
Broyden mixing:
rms(total) = 0.38232E-02 rms(broyden)= 0.38222E-02
rms(prec ) = 0.54451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
5.7292 2.7158 2.2122 1.8785 1.1364 1.1364 0.9405 0.9405 0.8362 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.50805237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75426111
PAW double counting = 5875.81250058 -5814.35989521
entropy T*S EENTRO = 0.01616890
eigenvalues EBANDS = -566.44456543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33780812 eV
energy without entropy = -91.35397703 energy(sigma->0) = -91.34319776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7219149E-03 (-0.2233382E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0619514 magnetization
Broyden mixing:
rms(total) = 0.15056E-02 rms(broyden)= 0.15032E-02
rms(prec ) = 0.26876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
6.7005 3.1070 2.5278 1.9371 1.1704 1.1704 1.1939 0.9850 0.9487 0.9367
0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.49156387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74960796
PAW double counting = 5873.33033439 -5811.87670871
entropy T*S EENTRO = 0.01615178
eigenvalues EBANDS = -566.45812589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33853004 eV
energy without entropy = -91.35468182 energy(sigma->0) = -91.34391397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9981885E-03 (-0.1473821E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0623793 magnetization
Broyden mixing:
rms(total) = 0.15943E-02 rms(broyden)= 0.15936E-02
rms(prec ) = 0.21003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9674
6.9448 3.4235 2.5444 2.0617 1.7291 1.1492 1.1492 0.9415 0.9415 0.9011
0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.44455450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74532647
PAW double counting = 5872.11926629 -5810.66451884
entropy T*S EENTRO = 0.01613009
eigenvalues EBANDS = -566.50295202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33952823 eV
energy without entropy = -91.35565831 energy(sigma->0) = -91.34490492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2702491E-03 (-0.2262778E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0624044 magnetization
Broyden mixing:
rms(total) = 0.11535E-02 rms(broyden)= 0.11535E-02
rms(prec ) = 0.14627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0883
7.4282 4.3221 2.7747 2.4792 1.7777 0.9684 0.9684 1.1715 1.1715 1.1335
1.0810 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.41255489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74356415
PAW double counting = 5870.65364157 -5809.19859652
entropy T*S EENTRO = 0.01613453
eigenvalues EBANDS = -566.53376161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33979848 eV
energy without entropy = -91.35593301 energy(sigma->0) = -91.34517666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1427436E-03 (-0.4356955E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0621399 magnetization
Broyden mixing:
rms(total) = 0.50108E-03 rms(broyden)= 0.49971E-03
rms(prec ) = 0.65463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
7.4482 4.4242 2.6121 2.6121 1.7537 0.9740 0.9740 1.4344 1.1658 1.1658
0.9645 0.9645 0.9004 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.41043253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74377555
PAW double counting = 5871.29442071 -5809.83983926
entropy T*S EENTRO = 0.01614545
eigenvalues EBANDS = -566.53578542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33994122 eV
energy without entropy = -91.35608667 energy(sigma->0) = -91.34532304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1837462E-04 (-0.3961869E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0621813 magnetization
Broyden mixing:
rms(total) = 0.35251E-03 rms(broyden)= 0.35248E-03
rms(prec ) = 0.44236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0105
7.7898 4.5758 2.6788 2.5753 1.8822 1.5338 1.0003 1.0003 1.1361 1.1361
1.0573 1.0573 0.9239 0.9239 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.40890152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74370437
PAW double counting = 5871.40896501 -5809.95428185
entropy T*S EENTRO = 0.01614159
eigenvalues EBANDS = -566.53736150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33995960 eV
energy without entropy = -91.35610119 energy(sigma->0) = -91.34534013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1364381E-04 (-0.3008817E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0622065 magnetization
Broyden mixing:
rms(total) = 0.11487E-03 rms(broyden)= 0.11451E-03
rms(prec ) = 0.14822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.9065 4.6795 2.6640 2.6165 2.0704 1.7881 0.9968 0.9968 1.1412 1.1412
1.1168 1.1168 0.9366 0.9366 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.41543189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74421028
PAW double counting = 5871.60720201 -5810.15260535
entropy T*S EENTRO = 0.01614008
eigenvalues EBANDS = -566.53126266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33997324 eV
energy without entropy = -91.35611331 energy(sigma->0) = -91.34535326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6876758E-05 (-0.9606642E-07)
number of electron 50.0000117 magnetization
augmentation part 2.0622065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75662310
-Hartree energ DENC = -3037.41719060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74429186
PAW double counting = 5871.59576742 -5810.14126218
entropy T*S EENTRO = 0.01613970
eigenvalues EBANDS = -566.52950061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33998012 eV
energy without entropy = -91.35611982 energy(sigma->0) = -91.34536002
--------------------------------------------------------------------------------------------------------
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 -79.7176 2 -79.7110 3 -79.6830 4 -79.7462 5 -93.1442
6 -93.1573 7 -93.1672 8 -93.1813 9 -39.6919 10 -39.6363
11 -39.6711 12 -39.6511 13 -39.6928 14 -39.7195 15 -40.3972
16 -39.6949 17 -39.6846 18 -40.4024
E-fermi : -5.7246 XC(G=0): -2.6046 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7875 2.00000
3 -23.7774 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.770 20.578 0.039 0.026 0.000 -0.050 -0.033 -0.000
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-0.000 0.000 -0.038 0.062 -10.360 0.051 -0.082 12.809
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.052 -0.084 0.428 0.015 -0.024 0.082
------------------------ 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 222.37781 1162.16695 -314.79019 -20.55680 -47.74449 -728.82225
Hartree 897.12222 1627.47703 512.81208 -24.94934 -34.96698 -474.45206
E(xc) -204.39895 -203.92878 -204.77306 0.10894 -0.00971 -0.61320
Local -1695.44558 -3348.74890 -788.68950 49.68079 82.35591 1179.87587
n-local 14.59781 14.25393 15.16392 -0.75878 -0.02782 0.98317
augment 7.58023 7.03341 7.97786 -0.01992 0.02948 0.75055
Kinetic 747.23190 731.08993 761.44491 -3.59647 0.46396 22.04679
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4015027 -3.1233666 -3.3209303 -0.0915855 0.1003593 -0.2311309
in kB -5.4498104 -5.0041871 -5.3207193 -0.1467362 0.1607934 -0.3703128
external PRESSURE = -5.2582389 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.177E+03 0.637E+02 0.293E+02 -.189E+03 -.721E+02 0.387E-01 0.126E+02 0.841E+01 0.179E-05 0.111E-03 0.303E-03
-.155E+03 -.517E+02 0.144E+03 0.165E+03 0.549E+02 -.159E+03 -.971E+01 -.315E+01 0.155E+02 -.241E-04 0.666E-04 -.394E-04
0.924E+02 0.651E+02 -.196E+03 -.925E+02 -.724E+02 0.217E+03 0.154E+00 0.730E+01 -.214E+02 -.284E-04 -.289E-04 0.685E-04
0.888E+02 -.146E+03 0.230E+02 -.101E+03 0.152E+03 -.321E+02 0.118E+02 -.558E+01 0.914E+01 0.722E-04 0.232E-03 0.743E-04
0.113E+03 0.142E+03 -.747E+01 -.116E+03 -.144E+03 0.711E+01 0.253E+01 0.232E+01 0.405E+00 -.240E-03 0.662E-04 0.334E-03
-.164E+03 0.877E+02 0.351E+02 0.167E+03 -.894E+02 -.352E+02 -.306E+01 0.173E+01 0.767E-01 0.150E-03 0.384E-03 -.117E-03
0.101E+03 -.978E+02 -.133E+03 -.103E+03 0.995E+02 0.135E+03 0.159E+01 -.172E+01 -.216E+01 0.164E-03 0.950E-05 -.866E-04
-.654E+02 -.158E+03 0.645E+02 0.666E+02 0.162E+03 -.652E+02 -.122E+01 -.330E+01 0.774E+00 -.152E-03 -.189E-03 0.907E-04
0.963E+01 0.424E+02 -.277E+02 -.963E+01 -.450E+02 0.295E+02 0.921E-02 0.267E+01 -.177E+01 -.168E-04 -.145E-04 0.159E-04
0.443E+02 0.148E+02 0.291E+02 -.467E+02 -.147E+02 -.311E+02 0.236E+01 -.351E-01 0.208E+01 0.161E-04 -.909E-06 0.515E-04
-.284E+02 0.269E+02 0.395E+02 0.295E+02 -.284E+02 -.421E+02 -.110E+01 0.152E+01 0.262E+01 0.622E-06 0.630E-05 -.255E-04
-.435E+02 0.120E+02 -.294E+02 0.455E+02 -.121E+02 0.317E+02 -.202E+01 0.212E+00 -.239E+01 -.181E-04 0.330E-04 0.704E-05
0.499E+02 -.188E+02 -.941E+01 -.529E+02 0.196E+02 0.916E+01 0.308E+01 -.785E+00 0.268E+00 0.410E-04 -.525E-05 0.467E-04
-.811E+01 -.243E+02 -.482E+02 0.943E+01 0.255E+02 0.508E+02 -.134E+01 -.119E+01 -.263E+01 -.146E-05 0.165E-04 -.693E-05
-.235E+01 -.177E+02 0.323E+01 0.507E+01 0.214E+02 -.244E+01 -.288E+01 -.391E+01 -.836E+00 0.994E-05 -.474E-04 0.218E-04
0.568E+01 -.303E+02 0.442E+02 -.659E+01 0.317E+02 -.469E+02 0.973E+00 -.148E+01 0.268E+01 0.187E-04 0.443E-05 0.188E-04
-.356E+02 -.364E+02 -.170E+02 0.376E+02 0.382E+02 0.187E+02 -.201E+01 -.178E+01 -.165E+01 -.796E-04 -.217E-04 -.125E-04
0.250E+02 0.497E+01 0.112E+02 -.278E+02 -.869E+01 -.120E+02 0.290E+01 0.393E+01 0.843E+00 0.876E-04 0.429E-04 0.415E-04
-----------------------------------------------------------------------------------------------
-.209E+01 -.933E+01 -.100E+02 0.178E-13 0.515E-13 0.711E-13 0.211E+01 0.934E+01 0.100E+02 0.196E-05 0.664E-03 0.786E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70954 2.28522 4.92797 0.013578 -0.041081 0.022030
5.87565 4.58408 4.10755 -0.013463 0.045099 0.027937
3.14738 3.47893 6.80568 0.036825 0.005168 -0.074574
3.76846 5.69367 5.39100 0.073379 0.046139 0.003343
3.30317 2.20591 5.76642 -0.065804 0.021302 0.045563
6.11982 3.00603 4.49997 -0.017489 -0.020753 -0.016542
3.00802 5.12001 6.73031 0.013544 -0.012291 -0.040698
5.12019 5.99215 4.49979 -0.056794 -0.071936 0.057649
3.30060 0.96595 6.58582 0.009953 0.020739 -0.009136
2.18256 2.22564 4.78227 0.022148 -0.013324 0.023377
6.62959 2.30885 3.29341 0.019893 0.015161 -0.010403
7.08040 2.91143 5.64032 -0.045634 0.045572 -0.044420
1.57216 5.48803 6.60881 0.008934 0.010048 0.022519
3.63695 5.68063 7.95754 -0.019059 -0.010633 -0.012574
3.17226 8.93729 4.65233 -0.156981 -0.178090 -0.043827
4.67693 6.67197 3.25490 0.060979 -0.064416 -0.004644
6.06800 6.83418 5.28322 -0.023759 -0.004344 0.012508
2.72919 8.33522 4.52329 0.139748 0.207640 0.041894
-----------------------------------------------------------------------------------
total drift: 0.027173 0.009812 0.000572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3399801161 eV
energy without entropy= -91.3561198177 energy(sigma->0) = -91.34536002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.235 2.973 0.005 4.214
3 1.239 2.964 0.005 4.209
4 1.234 2.977 0.005 4.215
5 0.672 0.954 0.305 1.931
6 0.671 0.954 0.307 1.931
7 0.673 0.955 0.304 1.931
8 0.672 0.951 0.304 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.762
User time (sec): 156.970
System time (sec): 0.792
Elapsed time (sec): 157.945
Maximum memory used (kb): 887380.
Average memory used (kb): N/A
Minor page faults: 176798
Major page faults: 0
Voluntary context switches: 2800