iterations/neb0_image06_iter155_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 03:43:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.232 0.483- 6 1.63 5 1.65
2 0.570 0.474 0.441- 8 1.62 6 1.62
3 0.305 0.355 0.663- 7 1.64 5 1.65
4 0.332 0.572 0.511- 7 1.66 8 1.71
5 0.332 0.222 0.569- 10 1.49 9 1.49 3 1.65 1 1.65
6 0.609 0.316 0.451- 11 1.49 12 1.50 2 1.62 1 1.63
7 0.283 0.517 0.659- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.485 0.611 0.446- 16 1.49 17 1.50 2 1.62 4 1.71
9 0.335 0.106 0.662- 5 1.49
10 0.225 0.211 0.466- 5 1.49
11 0.663 0.280 0.317- 6 1.49
12 0.707 0.301 0.563- 6 1.50
13 0.140 0.539 0.700- 7 1.50
14 0.372 0.586 0.754- 7 1.48
15 0.396 0.816 0.510- 18 0.77
16 0.472 0.658 0.305- 8 1.49
17 0.581 0.700 0.521- 8 1.50
18 0.331 0.776 0.511- 15 0.77
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472878760 0.232071960 0.482809620
0.570451110 0.473599630 0.441206900
0.305201930 0.354882000 0.662904610
0.332003620 0.571938340 0.510609090
0.331798060 0.222401870 0.568678670
0.609062680 0.316141550 0.450928190
0.282550280 0.516820930 0.659290220
0.485154110 0.611191330 0.446445750
0.335481820 0.105980450 0.661885380
0.224626300 0.210933660 0.465791480
0.662905290 0.280224130 0.316684380
0.706734420 0.301132250 0.563230900
0.139915080 0.538995200 0.699671260
0.372308060 0.585957640 0.754034270
0.395724840 0.816373560 0.510052930
0.471998130 0.658130670 0.305433760
0.580586770 0.699850280 0.520834130
0.330704690 0.775892390 0.510566470
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)
0.47287876 0.23207196 0.48280962
0.57045111 0.47359963 0.44120690
0.30520193 0.35488200 0.66290461
0.33200362 0.57193834 0.51060909
0.33179806 0.22240187 0.56867867
0.60906268 0.31614155 0.45092819
0.28255028 0.51682093 0.65929022
0.48515411 0.61119133 0.44644575
0.33548182 0.10598045 0.66188538
0.22462630 0.21093366 0.46579148
0.66290529 0.28022413 0.31668438
0.70673442 0.30113225 0.56323090
0.13991508 0.53899520 0.69967126
0.37230806 0.58595764 0.75403427
0.39572484 0.81637356 0.51005293
0.47199813 0.65813067 0.30543376
0.58058677 0.69985028 0.52083413
0.33070469 0.77589239 0.51056647
position of ions in cartesian coordinates (Angst):
4.72878760 2.32071960 4.82809620
5.70451110 4.73599630 4.41206900
3.05201930 3.54882000 6.62904610
3.32003620 5.71938340 5.10609090
3.31798060 2.22401870 5.68678670
6.09062680 3.16141550 4.50928190
2.82550280 5.16820930 6.59290220
4.85154110 6.11191330 4.46445750
3.35481820 1.05980450 6.61885380
2.24626300 2.10933660 4.65791480
6.62905290 2.80224130 3.16684380
7.06734420 3.01132250 5.63230900
1.39915080 5.38995200 6.99671260
3.72308060 5.85957640 7.54034270
3.95724840 8.16373560 5.10052930
4.71998130 6.58130670 3.05433760
5.80586770 6.99850280 5.20834130
3.30704690 7.75892390 5.10566470
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3713997E+03 (-0.1434408E+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 = 1144.21935238
-Hartree energ DENC = -2935.15397517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45036084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02102259
eigenvalues EBANDS = -270.81981455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.39971890 eV
energy without entropy = 371.42074150 energy(sigma->0) = 371.40672643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3676471E+03 (-0.3559499E+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 = 1144.21935238
-Hartree energ DENC = -2935.15397517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45036084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00407096
eigenvalues EBANDS = -638.49196197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75266504 eV
energy without entropy = 3.74859407 energy(sigma->0) = 3.75130805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9978197E+02 (-0.9945312E+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 = 1144.21935238
-Hartree energ DENC = -2935.15397517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45036084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01615530
eigenvalues EBANDS = -738.28601141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02930007 eV
energy without entropy = -96.04545537 energy(sigma->0) = -96.03468517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4465897E+01 (-0.4453485E+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 = 1144.21935238
-Hartree energ DENC = -2935.15397517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45036084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02222315
eigenvalues EBANDS = -742.75797654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49519734 eV
energy without entropy = -100.51742049 energy(sigma->0) = -100.50260506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8704665E-01 (-0.8699759E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6999952 magnetization
Broyden mixing:
rms(total) = 0.22631E+01 rms(broyden)= 0.22622E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -2935.15397517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45036084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02189064
eigenvalues EBANDS = -742.84469067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58224399 eV
energy without entropy = -100.60413463 energy(sigma->0) = -100.58954087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8615882E+01 (-0.3086469E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1346631 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3037.45083418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18019175
PAW double counting = 3145.77079254 -3084.15319368
entropy T*S EENTRO = 0.02069565
eigenvalues EBANDS = -637.18851733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.96636167 eV
energy without entropy = -91.98705732 energy(sigma->0) = -91.97326022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8231546E+00 (-0.1750028E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0434534 magnetization
Broyden mixing:
rms(total) = 0.48128E+00 rms(broyden)= 0.48121E+00
rms(prec ) = 0.58655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1230 1.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3064.48746987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30246265
PAW double counting = 4850.22289885 -4788.73321340
entropy T*S EENTRO = 0.01754593
eigenvalues EBANDS = -611.31993484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14320710 eV
energy without entropy = -91.16075302 energy(sigma->0) = -91.14905574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3772099E+00 (-0.5318214E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0647006 magnetization
Broyden mixing:
rms(total) = 0.17015E+00 rms(broyden)= 0.17014E+00
rms(prec ) = 0.23176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1902 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3079.97104997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52935611
PAW double counting = 5578.67779687 -5517.18985441
entropy T*S EENTRO = 0.01525433
eigenvalues EBANDS = -596.68200375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76599724 eV
energy without entropy = -90.78125157 energy(sigma->0) = -90.77108202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9256637E-01 (-0.1336341E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0658994 magnetization
Broyden mixing:
rms(total) = 0.42369E-01 rms(broyden)= 0.42346E-01
rms(prec ) = 0.87223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
2.3805 1.0886 1.0886 1.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3096.59593022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55601784
PAW double counting = 5885.20797309 -5823.77623746
entropy T*S EENTRO = 0.01442857
eigenvalues EBANDS = -580.93418627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67343087 eV
energy without entropy = -90.68785944 energy(sigma->0) = -90.67824039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1005868E-01 (-0.3563047E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0576826 magnetization
Broyden mixing:
rms(total) = 0.27991E-01 rms(broyden)= 0.27981E-01
rms(prec ) = 0.53989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
2.4968 2.4968 0.9468 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3105.60881322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90443339
PAW double counting = 5896.42423200 -5835.00259525
entropy T*S EENTRO = 0.01423892
eigenvalues EBANDS = -572.24937161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66337218 eV
energy without entropy = -90.67761110 energy(sigma->0) = -90.66811849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3913784E-02 (-0.8506260E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0624981 magnetization
Broyden mixing:
rms(total) = 0.13735E-01 rms(broyden)= 0.13729E-01
rms(prec ) = 0.29842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
2.6571 2.2086 0.9719 1.3752 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3108.44603784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87964155
PAW double counting = 5818.51229893 -5757.04998092
entropy T*S EENTRO = 0.01414195
eigenvalues EBANDS = -569.43185321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66728597 eV
energy without entropy = -90.68142792 energy(sigma->0) = -90.67199995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2732485E-02 (-0.1697319E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0618737 magnetization
Broyden mixing:
rms(total) = 0.88579E-02 rms(broyden)= 0.88573E-02
rms(prec ) = 0.19742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
3.5679 2.5232 2.0351 1.1286 1.1286 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3110.82599512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95773350
PAW double counting = 5834.66369485 -5773.19988219
entropy T*S EENTRO = 0.01405997
eigenvalues EBANDS = -567.13413305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67001845 eV
energy without entropy = -90.68407842 energy(sigma->0) = -90.67470511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4218477E-02 (-0.1641945E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0618366 magnetization
Broyden mixing:
rms(total) = 0.60928E-02 rms(broyden)= 0.60911E-02
rms(prec ) = 0.10836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
3.6616 2.4908 2.1484 0.9310 1.1009 1.1009 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3112.74487963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97145288
PAW double counting = 5829.60351538 -5768.13252626
entropy T*S EENTRO = 0.01401033
eigenvalues EBANDS = -565.24031321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67423693 eV
energy without entropy = -90.68824726 energy(sigma->0) = -90.67890704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2940276E-02 (-0.7244375E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0609731 magnetization
Broyden mixing:
rms(total) = 0.29967E-02 rms(broyden)= 0.29935E-02
rms(prec ) = 0.63000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
5.2442 2.6540 2.2986 1.4020 1.1090 1.1090 0.9013 1.0537 1.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.36650990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98281828
PAW double counting = 5835.63841814 -5774.17075618
entropy T*S EENTRO = 0.01410010
eigenvalues EBANDS = -564.62975123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67717720 eV
energy without entropy = -90.69127730 energy(sigma->0) = -90.68187724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2205802E-02 (-0.3145829E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0604939 magnetization
Broyden mixing:
rms(total) = 0.37076E-02 rms(broyden)= 0.37067E-02
rms(prec ) = 0.53580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
5.7285 2.7235 2.3538 1.7454 1.0982 1.0982 0.9417 0.9417 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.71441266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98476525
PAW double counting = 5838.62362477 -5777.15733531
entropy T*S EENTRO = 0.01412777
eigenvalues EBANDS = -564.28465640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67938301 eV
energy without entropy = -90.69351078 energy(sigma->0) = -90.68409226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1250392E-02 (-0.2596448E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0606996 magnetization
Broyden mixing:
rms(total) = 0.18197E-02 rms(broyden)= 0.18182E-02
rms(prec ) = 0.28364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
6.8489 3.1696 2.5553 1.9802 1.1622 1.1622 1.1957 0.9165 0.9730 1.0134
1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.71916356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97979152
PAW double counting = 5836.90455484 -5775.43769433
entropy T*S EENTRO = 0.01410170
eigenvalues EBANDS = -564.27672716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68063340 eV
energy without entropy = -90.69473510 energy(sigma->0) = -90.68533397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7830640E-03 (-0.1349152E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0612867 magnetization
Broyden mixing:
rms(total) = 0.16652E-02 rms(broyden)= 0.16644E-02
rms(prec ) = 0.21679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
6.9172 3.3235 2.4910 2.1515 1.1336 1.1336 1.1977 0.9262 1.0640 1.0640
0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.60323469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97199903
PAW double counting = 5834.83322289 -5773.36491581
entropy T*S EENTRO = 0.01411803
eigenvalues EBANDS = -564.38710949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68141646 eV
energy without entropy = -90.69553449 energy(sigma->0) = -90.68612247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1942439E-03 (-0.2740383E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0612378 magnetization
Broyden mixing:
rms(total) = 0.74682E-03 rms(broyden)= 0.74652E-03
rms(prec ) = 0.10075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0404
7.4070 3.9691 2.5682 2.5682 1.6995 1.0335 1.0335 1.1406 1.1406 1.0549
1.0549 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.60548233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97172176
PAW double counting = 5834.46709014 -5772.99891759
entropy T*S EENTRO = 0.01412544
eigenvalues EBANDS = -564.38465170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68161071 eV
energy without entropy = -90.69573615 energy(sigma->0) = -90.68631919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1805750E-03 (-0.3018086E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0610573 magnetization
Broyden mixing:
rms(total) = 0.44757E-03 rms(broyden)= 0.44711E-03
rms(prec ) = 0.59245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.5222 4.2812 2.5858 2.5049 1.8544 1.0389 1.0389 1.1171 1.1171 0.9862
0.9862 0.8933 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.59005254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97168762
PAW double counting = 5834.89341037 -5773.42524054
entropy T*S EENTRO = 0.01412872
eigenvalues EBANDS = -564.40022847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68179128 eV
energy without entropy = -90.69592000 energy(sigma->0) = -90.68650085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1940723E-04 (-0.1379472E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0610405 magnetization
Broyden mixing:
rms(total) = 0.23562E-03 rms(broyden)= 0.23559E-03
rms(prec ) = 0.33424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0578
7.8164 4.6088 2.7109 2.7109 1.9761 1.5728 1.0635 1.0635 1.1467 1.1467
1.1061 1.1061 0.9431 0.9431 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.59361811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97210382
PAW double counting = 5835.17757299 -5773.70946054
entropy T*S EENTRO = 0.01412855
eigenvalues EBANDS = -564.39704097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68181069 eV
energy without entropy = -90.69593924 energy(sigma->0) = -90.68652021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3663437E-04 (-0.8280785E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0610519 magnetization
Broyden mixing:
rms(total) = 0.29655E-03 rms(broyden)= 0.29625E-03
rms(prec ) = 0.38434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.8631 4.8015 2.8598 2.5768 1.9040 1.9040 1.1172 1.1172 1.0198 1.0198
1.1457 1.1457 0.9826 0.9826 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.59203103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97214534
PAW double counting = 5835.04117236 -5773.57310976
entropy T*S EENTRO = 0.01412890
eigenvalues EBANDS = -564.39865672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68184732 eV
energy without entropy = -90.69597622 energy(sigma->0) = -90.68655696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2260240E-05 (-0.1201422E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0610519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.21935238
-Hartree energ DENC = -3113.59887074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97241600
PAW double counting = 5835.21708298 -5773.74909957
entropy T*S EENTRO = 0.01412888
eigenvalues EBANDS = -564.39201070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68184958 eV
energy without entropy = -90.69597846 energy(sigma->0) = -90.68655921
--------------------------------------------------------------------------------------------------------
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 -79.6399 2 -79.5224 3 -79.7063 4 -79.5920 5 -93.1600
6 -93.0311 7 -93.1825 8 -93.2170 9 -39.6793 10 -39.5886
11 -39.6273 12 -39.5963 13 -39.8592 14 -39.6681 15 -40.6924
16 -39.6700 17 -39.6388 18 -40.8588
E-fermi : -5.6376 XC(G=0): -2.5666 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2664 2.00000
2 -23.7663 2.00000
3 -23.6457 2.00000
4 -23.1189 2.00000
5 -14.2457 2.00000
6 -13.1583 2.00000
7 -12.8571 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.035 -0.026 -0.002 0.044 0.032 0.003
-16.753 20.556 0.044 0.033 0.003 -0.056 -0.041 -0.004
-0.035 0.044 -10.236 0.010 -0.043 12.642 -0.013 0.058
-0.026 0.033 0.010 -10.237 0.057 -0.013 12.644 -0.077
-0.002 0.003 -0.043 0.057 -10.341 0.058 -0.077 12.782
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0.032 -0.041 -0.013 12.644 -0.077 0.018 -15.535 0.103
0.003 -0.004 0.058 -0.077 12.782 -0.077 0.103 -15.721
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.128 0.082 0.008 0.052 0.034 0.003
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0.008 0.005 0.093 -0.102 2.476 0.060 -0.077 0.421
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0.003 0.001 0.060 -0.077 0.421 0.017 -0.022 0.080
------------------------ 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 321.10846 1259.35809 -436.24934 -81.12767 -81.83760 -665.09454
Hartree 978.68767 1699.54719 435.36287 -57.48394 -61.12714 -438.21357
E(xc) -204.39494 -203.91169 -205.04958 -0.06162 -0.00999 -0.54568
Local -1872.23450 -3517.77750 -593.45672 138.12226 142.17418 1084.41129
n-local 14.69522 13.64380 15.33109 0.73132 -0.18898 -0.26668
augment 7.34056 7.13685 8.05563 -0.01944 0.02598 0.71933
Kinetic 741.74597 736.50492 764.07179 -2.13864 1.35206 20.85303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5184946 2.0347010 -4.4012027 -1.9777406 0.3885074 1.8631776
in kB -8.8416070 3.2599518 -7.0515072 -3.1686911 0.6224578 2.9851410
external PRESSURE = -4.2110541 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
-----------------------------------------------------------------------------------------------
-.373E+02 0.191E+03 0.747E+02 0.364E+02 -.205E+03 -.851E+02 0.591E+00 0.138E+02 0.107E+02 0.629E-04 -.793E-03 -.437E-03
-.171E+03 -.615E+02 0.838E+02 0.180E+03 0.655E+02 -.870E+02 -.958E+01 -.423E+01 0.313E+01 -.618E-04 0.439E-04 -.153E-03
0.955E+02 0.717E+02 -.190E+03 -.964E+02 -.785E+02 0.208E+03 0.100E+01 0.635E+01 -.186E+02 -.744E-04 0.445E-04 -.324E-04
0.145E+03 -.118E+03 0.799E+02 -.161E+03 0.121E+03 -.969E+02 0.164E+02 -.243E+01 0.168E+02 -.364E-03 0.457E-03 -.322E-03
0.101E+03 0.152E+03 -.126E+02 -.104E+03 -.155E+03 0.121E+02 0.301E+01 0.252E+01 0.276E+00 0.427E-03 -.203E-03 -.295E-03
-.178E+03 0.856E+02 0.439E+02 0.180E+03 -.852E+02 -.443E+02 -.189E+01 -.170E+00 0.300E+00 -.306E-03 -.802E-03 0.266E-04
0.104E+03 -.957E+02 -.139E+03 -.103E+03 0.971E+02 0.142E+03 -.793E+00 -.137E+01 -.329E+01 0.525E-04 0.303E-03 -.182E-03
-.496E+02 -.162E+03 0.686E+02 0.548E+02 0.163E+03 -.714E+02 -.569E+01 -.104E+01 0.283E+01 -.555E-03 0.501E-03 0.672E-04
0.765E+01 0.413E+02 -.303E+02 -.753E+01 -.437E+02 0.322E+02 -.633E-01 0.246E+01 -.200E+01 0.161E-04 -.821E-04 -.600E-05
0.426E+02 0.200E+02 0.303E+02 -.449E+02 -.202E+02 -.324E+02 0.225E+01 0.238E+00 0.221E+01 0.190E-04 -.315E-04 -.219E-04
-.297E+02 0.183E+02 0.439E+02 0.309E+02 -.193E+02 -.466E+02 -.113E+01 0.692E+00 0.288E+01 0.128E-04 -.721E-04 -.553E-04
-.439E+02 0.128E+02 -.288E+02 0.459E+02 -.132E+02 0.310E+02 -.203E+01 0.272E+00 -.236E+01 0.161E-04 -.384E-04 0.264E-04
0.468E+02 -.148E+02 -.229E+02 -.497E+02 0.154E+02 0.233E+02 0.296E+01 -.405E+00 -.941E+00 -.112E-04 0.295E-04 0.434E-04
-.147E+02 -.275E+02 -.475E+02 0.168E+02 0.290E+02 0.499E+02 -.196E+01 -.153E+01 -.204E+01 -.211E-05 0.681E-04 0.316E-04
-.127E+02 -.364E+02 -.455E+00 0.164E+02 0.394E+02 0.531E+00 -.406E+01 -.270E+01 -.519E-01 0.147E-05 0.224E-04 0.172E-05
-.143E+01 -.259E+02 0.496E+02 0.895E+00 0.270E+02 -.524E+02 0.192E+00 -.956E+00 0.302E+01 -.379E-05 0.783E-04 -.350E-04
-.359E+02 -.373E+02 -.157E+02 0.375E+02 0.391E+02 0.173E+02 -.209E+01 -.175E+01 -.146E+01 -.550E-04 0.865E-04 -.790E-05
0.297E+02 -.257E+02 0.933E+00 -.337E+02 0.239E+02 -.906E+00 0.428E+01 0.255E+01 -.947E-01 0.213E-04 -.128E-04 0.124E-04
-----------------------------------------------------------------------------------------------
-.141E+01 -.124E+02 -.114E+02 0.142E-13 -.711E-13 -.113E-12 0.141E+01 0.123E+02 0.114E+02 -.804E-03 -.401E-03 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72879 2.32072 4.82810 -0.363198 -0.427105 0.335319
5.70451 4.73600 4.41207 0.309235 -0.233900 -0.057335
3.05202 3.54882 6.62905 0.107361 -0.368098 0.045202
3.32004 5.71938 5.10609 0.528696 0.036940 -0.221534
3.31798 2.22402 5.68679 0.150395 -0.009315 -0.205496
6.09063 3.16142 4.50928 0.095846 0.225133 -0.031281
2.82550 5.16821 6.59290 0.297366 0.053494 -0.135923
4.85154 6.11191 4.46446 -0.396256 -0.238405 0.021637
3.35482 1.05980 6.61885 0.061642 0.055868 -0.122299
2.24626 2.10934 4.65791 -0.049247 -0.035045 0.102831
6.62905 2.80224 3.16684 0.020470 -0.256459 0.155747
7.06734 3.01132 5.63231 -0.008733 -0.136817 -0.153122
1.39915 5.38995 6.99671 0.131760 0.181350 -0.457328
3.72308 5.85958 7.54034 0.103003 -0.029720 0.363145
3.95725 8.16374 5.10053 -0.429591 0.345235 0.025210
4.71998 6.58131 3.05434 -0.338867 0.100648 0.207178
5.80587 6.99850 5.20834 -0.523811 0.074854 0.194759
3.30705 7.75892 5.10566 0.303929 0.661344 -0.066710
-----------------------------------------------------------------------------------
total drift: -0.000800 -0.036935 -0.012435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6818495827 eV
energy without entropy= -90.6959784599 energy(sigma->0) = -90.68655921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.233 3.003 0.004 4.240
3 1.237 2.975 0.005 4.217
4 1.241 2.942 0.005 4.188
5 0.671 0.946 0.299 1.916
6 0.672 0.964 0.320 1.956
7 0.673 0.958 0.302 1.934
8 0.671 0.932 0.294 1.897
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.24 26.09
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.559
User time (sec): 158.735
System time (sec): 0.824
Elapsed time (sec): 159.988
Maximum memory used (kb): 893732.
Average memory used (kb): N/A
Minor page faults: 132563
Major page faults: 0
Voluntary context switches: 5176