iterations/neb0_image09_iter82_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 00:18:06
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 0.472 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.328 0.355 0.676- 5 1.65 7 1.65
4 0.369 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.49
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
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)
0.472455000 0.213461070 0.494879450
0.559808880 0.451921020 0.401502670
0.328453360 0.354611750 0.675600910
0.368625250 0.584744290 0.538088290
0.335937950 0.216498910 0.586480850
0.603128390 0.299339700 0.444974160
0.296724870 0.516080020 0.669448530
0.506867570 0.599299980 0.451002860
0.339750080 0.102013860 0.681001090
0.218360520 0.209318070 0.495259800
0.659084820 0.232526000 0.324961630
0.701717250 0.305671290 0.556638840
0.150420710 0.538043130 0.655945630
0.351297190 0.575971660 0.794029280
0.323492670 0.878587900 0.413698490
0.475643420 0.678811460 0.329776350
0.611500900 0.663643390 0.535699860
0.306817350 0.851974430 0.482069290
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)
0.47245500 0.21346107 0.49487945
0.55980888 0.45192102 0.40150267
0.32845336 0.35461175 0.67560091
0.36862525 0.58474429 0.53808829
0.33593795 0.21649891 0.58648085
0.60312839 0.29933970 0.44497416
0.29672487 0.51608002 0.66944853
0.50686757 0.59929998 0.45100286
0.33975008 0.10201386 0.68100109
0.21836052 0.20931807 0.49525980
0.65908482 0.23252600 0.32496163
0.70171725 0.30567129 0.55663884
0.15042071 0.53804313 0.65594563
0.35129719 0.57597166 0.79402928
0.32349267 0.87858790 0.41369849
0.47564342 0.67881146 0.32977635
0.61150090 0.66364339 0.53569986
0.30681735 0.85197443 0.48206929
position of ions in cartesian coordinates (Angst):
4.72455000 2.13461070 4.94879450
5.59808880 4.51921020 4.01502670
3.28453360 3.54611750 6.75600910
3.68625250 5.84744290 5.38088290
3.35937950 2.16498910 5.86480850
6.03128390 2.99339700 4.44974160
2.96724870 5.16080020 6.69448530
5.06867570 5.99299980 4.51002860
3.39750080 1.02013860 6.81001090
2.18360520 2.09318070 4.95259800
6.59084820 2.32526000 3.24961630
7.01717250 3.05671290 5.56638840
1.50420710 5.38043130 6.55945630
3.51297190 5.75971660 7.94029280
3.23492670 8.78587900 4.13698490
4.75643420 6.78811460 3.29776350
6.11500900 6.63643390 5.35699860
3.06817350 8.51974430 4.82069290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (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) : 0.3747362E+03 (-0.1428117E+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 = 1079.39361260
-Hartree energ DENC = -2870.72577194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09165252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742045
eigenvalues EBANDS = -266.76552876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.73620286 eV
energy without entropy = 374.71878241 energy(sigma->0) = 374.73039604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721983E+03 (-0.3598249E+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 = 1079.39361260
-Hartree energ DENC = -2870.72577194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09165252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00524432
eigenvalues EBANDS = -638.95169056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53786494 eV
energy without entropy = 2.53262061 energy(sigma->0) = 2.53611683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9923193E+02 (-0.9889349E+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 = 1079.39361260
-Hartree energ DENC = -2870.72577194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09165252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444255
eigenvalues EBANDS = -738.19281861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69406488 eV
energy without entropy = -96.70850743 energy(sigma->0) = -96.69887907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4539154E+01 (-0.4529855E+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 = 1079.39361260
-Hartree energ DENC = -2870.72577194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09165252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857753
eigenvalues EBANDS = -742.73610757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23321887 eV
energy without entropy = -101.25179640 energy(sigma->0) = -101.23941138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8990494E-01 (-0.8986621E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6986108 magnetization
Broyden mixing:
rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -2870.72577194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09165252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825206
eigenvalues EBANDS = -742.82568705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32312382 eV
energy without entropy = -101.34137587 energy(sigma->0) = -101.32920783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8655324E+01 (-0.3084934E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1305451 magnetization
Broyden mixing:
rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -2972.69271457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91941060
PAW double counting = 3156.34774119 -3094.73795938
entropy T*S EENTRO = 0.01686633
eigenvalues EBANDS = -637.54990803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66780007 eV
energy without entropy = -92.68466640 energy(sigma->0) = -92.67342218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8671064E+00 (-0.1716722E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0442955 magnetization
Broyden mixing:
rms(total) = 0.47976E+00 rms(broyden)= 0.47970E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1136 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -2999.15866288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09863265
PAW double counting = 4874.34503782 -4812.86082209
entropy T*S EENTRO = 0.01504800
eigenvalues EBANDS = -612.26869101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80069370 eV
energy without entropy = -91.81574170 energy(sigma->0) = -91.80570970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3773098E+00 (-0.5443522E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0633045 magnetization
Broyden mixing:
rms(total) = 0.16301E+00 rms(broyden)= 0.16300E+00
rms(prec ) = 0.22251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1948 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3014.83536666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39990566
PAW double counting = 5644.57082670 -5583.09744377
entropy T*S EENTRO = 0.01393587
eigenvalues EBANDS = -597.50400552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42338391 eV
energy without entropy = -91.43731978 energy(sigma->0) = -91.42802920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8266546E-01 (-0.1313397E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0655800 magnetization
Broyden mixing:
rms(total) = 0.42399E-01 rms(broyden)= 0.42377E-01
rms(prec ) = 0.86058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
2.4443 1.0972 1.0972 1.6961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3030.66302371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40300095
PAW double counting = 5946.44876225 -5885.02802610
entropy T*S EENTRO = 0.01390377
eigenvalues EBANDS = -582.54409942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34071845 eV
energy without entropy = -91.35462222 energy(sigma->0) = -91.34535304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8959168E-02 (-0.4617762E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0547963 magnetization
Broyden mixing:
rms(total) = 0.30518E-01 rms(broyden)= 0.30506E-01
rms(prec ) = 0.53634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.4940 2.4940 0.9528 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3040.72600774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79600905
PAW double counting = 5959.44894364 -5898.04341901
entropy T*S EENTRO = 0.01421351
eigenvalues EBANDS = -572.85026253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33175928 eV
energy without entropy = -91.34597279 energy(sigma->0) = -91.33649712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4524406E-02 (-0.1350214E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0623645 magnetization
Broyden mixing:
rms(total) = 0.14793E-01 rms(broyden)= 0.14784E-01
rms(prec ) = 0.30212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
2.8227 1.9719 1.9719 0.9500 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3041.90198036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69561295
PAW double counting = 5875.48381984 -5814.02979013
entropy T*S EENTRO = 0.01414820
eigenvalues EBANDS = -571.62685799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33628369 eV
energy without entropy = -91.35043189 energy(sigma->0) = -91.34099975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2933757E-02 (-0.3052786E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0626538 magnetization
Broyden mixing:
rms(total) = 0.11449E-01 rms(broyden)= 0.11448E-01
rms(prec ) = 0.19569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7941
3.6789 2.5659 2.0106 0.9715 1.0299 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3044.98697307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79913170
PAW double counting = 5894.99902562 -5833.54271602
entropy T*S EENTRO = 0.01410970
eigenvalues EBANDS = -568.65055918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33921744 eV
energy without entropy = -91.35332714 energy(sigma->0) = -91.34392068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3857558E-02 (-0.1654023E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0598747 magnetization
Broyden mixing:
rms(total) = 0.44545E-02 rms(broyden)= 0.44506E-02
rms(prec ) = 0.88027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
4.4221 2.5364 2.1997 1.4900 0.9567 1.0345 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3046.62043364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81552156
PAW double counting = 5896.18311604 -5834.72843379
entropy T*S EENTRO = 0.01416294
eigenvalues EBANDS = -567.03577193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34307500 eV
energy without entropy = -91.35723794 energy(sigma->0) = -91.34779598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3430333E-02 (-0.6033342E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0597088 magnetization
Broyden mixing:
rms(total) = 0.33054E-02 rms(broyden)= 0.33034E-02
rms(prec ) = 0.53977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
5.5276 2.6510 2.3902 1.5695 0.9135 1.0755 1.0755 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.20585189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82121137
PAW double counting = 5902.46811647 -5841.01402329
entropy T*S EENTRO = 0.01419936
eigenvalues EBANDS = -566.45892115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34650533 eV
energy without entropy = -91.36070469 energy(sigma->0) = -91.35123845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1423388E-02 (-0.1405564E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0591891 magnetization
Broyden mixing:
rms(total) = 0.35112E-02 rms(broyden)= 0.35108E-02
rms(prec ) = 0.48471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9809
6.1282 2.7479 2.3131 1.9522 1.2408 1.2408 0.9567 0.9567 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.42034064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82663609
PAW double counting = 5904.03142894 -5842.57916634
entropy T*S EENTRO = 0.01418358
eigenvalues EBANDS = -566.24943416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34792872 eV
energy without entropy = -91.36211230 energy(sigma->0) = -91.35265658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1321553E-02 (-0.3747429E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0604780 magnetization
Broyden mixing:
rms(total) = 0.21063E-02 rms(broyden)= 0.21037E-02
rms(prec ) = 0.28755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0120
6.9017 3.2218 2.5402 1.9833 1.1518 1.1518 0.9577 0.9577 1.1689 1.0488
1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.21874512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80998392
PAW double counting = 5895.44208976 -5833.98663834
entropy T*S EENTRO = 0.01415243
eigenvalues EBANDS = -566.43885672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34925028 eV
energy without entropy = -91.36340271 energy(sigma->0) = -91.35396775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2540848E-03 (-0.5216721E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0603756 magnetization
Broyden mixing:
rms(total) = 0.12922E-02 rms(broyden)= 0.12919E-02
rms(prec ) = 0.16950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.0165 3.3023 2.5185 2.1937 1.0784 1.0784 1.4339 1.1252 1.1252 0.8912
0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.25266138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81164700
PAW double counting = 5897.54991704 -5836.09539721
entropy T*S EENTRO = 0.01417240
eigenvalues EBANDS = -566.40594600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34950436 eV
energy without entropy = -91.36367676 energy(sigma->0) = -91.35422849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2462657E-03 (-0.4632955E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0603715 magnetization
Broyden mixing:
rms(total) = 0.11351E-02 rms(broyden)= 0.11346E-02
rms(prec ) = 0.14154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.3284 4.0803 2.5201 2.4740 1.8122 1.1433 1.1433 1.0637 1.0637 0.9143
0.9143 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.20295912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80911504
PAW double counting = 5896.84024683 -5835.38534348
entropy T*S EENTRO = 0.01417877
eigenvalues EBANDS = -566.45375247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34975063 eV
energy without entropy = -91.36392940 energy(sigma->0) = -91.35447688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9627933E-04 (-0.1096439E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0601894 magnetization
Broyden mixing:
rms(total) = 0.53252E-03 rms(broyden)= 0.53237E-03
rms(prec ) = 0.68597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
7.5568 4.2661 2.6794 2.4205 1.8933 1.0214 1.0214 1.1598 1.1598 1.0426
1.0426 0.9342 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.21764318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81051422
PAW double counting = 5897.92452715 -5836.47011432
entropy T*S EENTRO = 0.01417689
eigenvalues EBANDS = -566.44007147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34984690 eV
energy without entropy = -91.36402379 energy(sigma->0) = -91.35457253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3380939E-04 (-0.1041654E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0600262 magnetization
Broyden mixing:
rms(total) = 0.21447E-03 rms(broyden)= 0.21368E-03
rms(prec ) = 0.30356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0411
7.7962 4.5716 2.7073 2.7073 1.8719 1.8719 1.0074 1.0074 1.1292 1.1292
1.0532 1.0532 0.9177 0.9177 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.22983432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81141830
PAW double counting = 5898.25986917 -5836.80561454
entropy T*S EENTRO = 0.01417148
eigenvalues EBANDS = -566.42865459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34988071 eV
energy without entropy = -91.36405219 energy(sigma->0) = -91.35460454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2373566E-04 (-0.3972852E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0600488 magnetization
Broyden mixing:
rms(total) = 0.25257E-03 rms(broyden)= 0.25252E-03
rms(prec ) = 0.31464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.9271 4.8771 2.7860 2.7860 2.0923 1.8831 0.9931 0.9931 1.1539 1.1539
1.0622 1.0622 0.9127 0.9127 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.22100152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81092491
PAW double counting = 5898.31329299 -5836.85891984
entropy T*S EENTRO = 0.01417125
eigenvalues EBANDS = -566.43713603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34990445 eV
energy without entropy = -91.36407570 energy(sigma->0) = -91.35462820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3482823E-05 (-0.6931874E-07)
number of electron 49.9999980 magnetization
augmentation part 2.0600488 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.39361260
-Hartree energ DENC = -3047.22369847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81110044
PAW double counting = 5898.37144906 -5836.91709030
entropy T*S EENTRO = 0.01417207
eigenvalues EBANDS = -566.43460453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34990793 eV
energy without entropy = -91.36408001 energy(sigma->0) = -91.35463196
--------------------------------------------------------------------------------------------------------
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 -79.6772 2 -79.6943 3 -79.7418 4 -79.7324 5 -93.1427
6 -93.1223 7 -93.1841 8 -93.1196 9 -39.6852 10 -39.6539
11 -39.6885 12 -39.6357 13 -39.7325 14 -39.7264 15 -40.3745
16 -39.6679 17 -39.6503 18 -40.3840
E-fermi : -5.7248 XC(G=0): -2.5949 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3221 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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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
13.678 -16.759 -0.042 -0.020 0.002 0.053 0.025 -0.003
-16.759 20.564 0.054 0.025 -0.003 -0.068 -0.032 0.004
-0.042 0.054 -10.246 0.013 -0.037 12.656 -0.017 0.049
-0.020 0.025 0.013 -10.253 0.066 -0.017 12.665 -0.088
0.002 -0.003 -0.037 0.066 -10.340 0.049 -0.088 12.781
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0.025 -0.032 -0.017 12.665 -0.088 0.023 -15.564 0.118
-0.003 0.004 0.049 -0.088 12.781 -0.066 0.118 -15.721
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.148 0.068 -0.008 0.060 0.028 -0.003
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0.148 0.137 2.265 -0.029 0.073 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 80.23201 1254.46305 -255.30357 -78.28834 -63.04257 -727.56116
Hartree 788.70970 1703.93093 554.57845 -57.95927 -42.06362 -471.00014
E(xc) -204.62856 -204.03067 -204.69828 -0.05051 -0.09886 -0.63494
Local -1449.63122 -3518.63706 -884.30115 135.35392 101.49988 1173.87922
n-local 15.37251 14.41705 14.89949 -0.03687 0.20273 0.71203
augment 7.61251 6.97081 7.88550 0.04569 0.07453 0.78497
Kinetic 752.04389 732.71175 756.24535 0.86013 3.52673 23.59714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7560909 -2.6410787 -3.1611454 -0.0752524 0.0988159 -0.2228742
in kB -4.4157463 -4.2314764 -5.0647155 -0.1205677 0.1583206 -0.3570840
external PRESSURE = -4.5706461 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.189E+03 0.579E+02 0.365E+02 -.206E+03 -.661E+02 -.103E+01 0.173E+02 0.819E+01 0.726E-04 0.245E-03 0.207E-03
-.118E+03 -.404E+02 0.168E+03 0.120E+03 0.412E+02 -.186E+03 -.173E+01 -.872E+00 0.186E+02 0.162E-03 0.228E-03 -.612E-03
0.720E+02 0.534E+02 -.190E+03 -.673E+02 -.580E+02 0.209E+03 -.476E+01 0.463E+01 -.187E+02 0.349E-04 -.633E-04 0.746E-03
0.970E+02 -.156E+03 0.202E+02 -.110E+03 0.167E+03 -.288E+02 0.133E+02 -.104E+02 0.878E+01 -.437E-04 0.155E-03 0.558E-04
0.113E+03 0.141E+03 -.253E+02 -.116E+03 -.143E+03 0.253E+02 0.258E+01 0.222E+01 -.485E-01 -.705E-03 0.599E-03 0.970E-03
-.169E+03 0.765E+02 0.413E+02 0.172E+03 -.776E+02 -.411E+02 -.326E+01 0.116E+01 -.188E+00 0.472E-03 0.107E-02 -.451E-03
0.111E+03 -.890E+02 -.129E+03 -.112E+03 0.906E+02 0.132E+03 0.188E+01 -.165E+01 -.234E+01 0.178E-03 -.661E-03 0.153E-03
-.820E+02 -.153E+03 0.586E+02 0.836E+02 0.155E+03 -.591E+02 -.152E+01 -.283E+01 0.456E+00 0.183E-03 -.546E-03 -.237E-03
0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.346E+02 -.854E-01 0.247E+01 -.204E+01 -.586E-04 -.322E-04 0.805E-04
0.458E+02 0.168E+02 0.250E+02 -.483E+02 -.170E+02 -.269E+02 0.249E+01 0.165E+00 0.194E+01 -.807E-04 0.131E-04 0.341E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.262E+01 0.563E-04 0.209E-04 -.858E-04
-.459E+02 0.733E+01 -.283E+02 0.480E+02 -.719E+01 0.306E+02 -.208E+01 -.121E+00 -.235E+01 0.694E-04 0.575E-04 0.366E-04
0.515E+02 -.144E+02 -.863E+01 -.546E+02 0.149E+02 0.833E+01 0.315E+01 -.473E+00 0.294E+00 -.226E-04 -.307E-04 0.520E-04
-.509E+01 -.248E+02 -.485E+02 0.627E+01 0.261E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.125E-04 -.827E-05 0.509E-04
0.524E+01 -.127E+02 0.287E+02 -.416E+01 0.145E+02 -.332E+02 -.111E+01 -.176E+01 0.458E+01 0.289E-04 -.100E-04 0.351E-04
0.824E+00 -.322E+02 0.429E+02 -.148E+01 0.339E+02 -.456E+02 0.691E+00 -.173E+01 0.264E+01 0.306E-04 0.127E-04 -.491E-04
-.400E+02 -.319E+02 -.193E+02 0.422E+02 0.332E+02 0.211E+02 -.220E+01 -.136E+01 -.178E+01 0.113E-06 -.333E-05 -.129E-05
0.162E+02 -.398E+01 -.128E+02 -.173E+02 0.223E+01 0.173E+02 0.113E+01 0.180E+01 -.456E+01 0.413E-04 0.169E-04 -.442E-05
-----------------------------------------------------------------------------------------------
-.505E+01 -.869E+01 -.134E+02 -.178E-13 -.520E-13 0.213E-13 0.504E+01 0.867E+01 0.134E+02 0.429E-03 0.107E-02 0.980E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72455 2.13461 4.94879 -0.070616 -0.030253 0.029828
5.59809 4.51921 4.01503 0.063396 -0.052196 -0.004961
3.28453 3.54612 6.75601 -0.012426 0.070803 0.023447
3.68625 5.84744 5.38088 -0.158280 -0.064744 0.193569
3.35938 2.16499 5.86481 0.018240 -0.068481 -0.050600
6.03128 2.99340 4.44974 0.003834 0.037329 -0.016303
2.96725 5.16080 6.69449 0.058125 -0.025094 -0.083425
5.06868 5.99300 4.51003 0.088715 0.028519 -0.077343
3.39750 1.02014 6.81001 0.009047 0.009830 0.002499
2.18361 2.09318 4.95260 0.001771 -0.001018 0.004252
6.59085 2.32526 3.24962 -0.004282 -0.016878 -0.003500
7.01717 3.05671 5.56639 0.019403 0.021501 -0.009212
1.50421 5.38043 6.55946 -0.018591 0.011896 -0.004081
3.51297 5.75972 7.94029 0.004611 0.011138 0.011587
3.23493 8.78588 4.13698 -0.022780 0.038160 0.047760
4.75643 6.78811 3.29776 0.033858 -0.015310 -0.000869
6.11501 6.63643 5.35700 -0.003062 -0.006132 -0.015258
3.06817 8.51974 4.82069 -0.010966 0.050933 -0.047389
-----------------------------------------------------------------------------------
total drift: -0.017539 -0.025308 -0.008770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3499079327 eV
energy without entropy= -91.3640800054 energy(sigma->0) = -91.35463196
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.236 2.974 0.005 4.215
5 0.672 0.955 0.305 1.933
6 0.672 0.957 0.307 1.935
7 0.673 0.955 0.303 1.931
8 0.673 0.959 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.691
User time (sec): 156.887
System time (sec): 0.804
Elapsed time (sec): 157.825
Maximum memory used (kb): 886000.
Average memory used (kb): N/A
Minor page faults: 151927
Major page faults: 0
Voluntary context switches: 2135