./iterations/neb0_image06_iter201_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 05:52:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.226 0.486- 6 1.65 5 1.65
2 0.572 0.476 0.468- 6 1.63 8 1.63
3 0.302 0.353 0.652- 7 1.63 5 1.64
4 0.331 0.577 0.505- 7 1.66 8 1.69
5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.609 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.286 0.516 0.653- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.486 0.614 0.448- 16 1.50 17 1.50 2 1.63 4 1.69
9 0.335 0.102 0.663- 5 1.50
10 0.224 0.200 0.464- 5 1.49
11 0.654 0.291 0.319- 6 1.49
12 0.713 0.294 0.563- 6 1.50
13 0.146 0.548 0.692- 7 1.49
14 0.381 0.578 0.749- 7 1.49
15 0.389 0.811 0.530-
16 0.469 0.657 0.305- 8 1.50
17 0.585 0.712 0.504- 8 1.50
18 0.322 0.784 0.503-
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)
0.474968490 0.225591000 0.486187110
0.571516280 0.476229660 0.468028730
0.302137730 0.353391450 0.652401320
0.331193900 0.576752760 0.505437020
0.331144450 0.216313960 0.566441240
0.608590580 0.318044160 0.458065340
0.286188010 0.515533460 0.653219560
0.486041010 0.614105050 0.447775440
0.335242460 0.102459180 0.663330150
0.223953330 0.200269320 0.463994260
0.654480360 0.290732850 0.319374440
0.712660560 0.293828250 0.563097230
0.145648420 0.547838590 0.692381830
0.381359640 0.577934500 0.748667910
0.389048020 0.811242170 0.529754250
0.468952650 0.656715060 0.305145910
0.585299400 0.711791950 0.504485040
0.321660640 0.783744520 0.503271320
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)
0.47496849 0.22559100 0.48618711
0.57151628 0.47622966 0.46802873
0.30213773 0.35339145 0.65240132
0.33119390 0.57675276 0.50543702
0.33114445 0.21631396 0.56644124
0.60859058 0.31804416 0.45806534
0.28618801 0.51553346 0.65321956
0.48604101 0.61410505 0.44777544
0.33524246 0.10245918 0.66333015
0.22395333 0.20026932 0.46399426
0.65448036 0.29073285 0.31937444
0.71266056 0.29382825 0.56309723
0.14564842 0.54783859 0.69238183
0.38135964 0.57793450 0.74866791
0.38904802 0.81124217 0.52975425
0.46895265 0.65671506 0.30514591
0.58529940 0.71179195 0.50448504
0.32166064 0.78374452 0.50327132
position of ions in cartesian coordinates (Angst):
4.74968490 2.25591000 4.86187110
5.71516280 4.76229660 4.68028730
3.02137730 3.53391450 6.52401320
3.31193900 5.76752760 5.05437020
3.31144450 2.16313960 5.66441240
6.08590580 3.18044160 4.58065340
2.86188010 5.15533460 6.53219560
4.86041010 6.14105050 4.47775440
3.35242460 1.02459180 6.63330150
2.23953330 2.00269320 4.63994260
6.54480360 2.90732850 3.19374440
7.12660560 2.93828250 5.63097230
1.45648420 5.47838590 6.92381830
3.81359640 5.77934500 7.48667910
3.89048020 8.11242170 5.29754250
4.68952650 6.56715060 3.05145910
5.85299400 7.11791950 5.04485040
3.21660640 7.83744520 5.03271320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4061 (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) : 0.3705645E+03 (-0.1434558E+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 = 1150.50275316
-Hartree energ DENC = -2942.44443969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40268077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00370966
eigenvalues EBANDS = -270.61764073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.56446183 eV
energy without entropy = 370.56817149 energy(sigma->0) = 370.56569838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662233E+03 (-0.3542233E+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 = 1150.50275316
-Hartree energ DENC = -2942.44443969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40268077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00411912
eigenvalues EBANDS = -636.84877420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34115715 eV
energy without entropy = 4.33703803 energy(sigma->0) = 4.33978411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9994168E+02 (-0.9961040E+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 = 1150.50275316
-Hartree energ DENC = -2942.44443969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40268077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01646541
eigenvalues EBANDS = -736.80279635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60051871 eV
energy without entropy = -95.61698412 energy(sigma->0) = -95.60600718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4775798E+01 (-0.4760777E+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 = 1150.50275316
-Hartree energ DENC = -2942.44443969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40268077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02298452
eigenvalues EBANDS = -741.58511346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37631672 eV
energy without entropy = -100.39930123 energy(sigma->0) = -100.38397822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9853825E-01 (-0.9847803E-01)
number of electron 49.9999894 magnetization
augmentation part 2.6949759 magnetization
Broyden mixing:
rms(total) = 0.22524E+01 rms(broyden)= 0.22515E+01
rms(prec ) = 0.27537E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -2942.44443969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40268077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02260656
eigenvalues EBANDS = -741.68327375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.47485497 eV
energy without entropy = -100.49746153 energy(sigma->0) = -100.48239049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8555602E+01 (-0.3064813E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1293664 magnetization
Broyden mixing:
rms(total) = 0.11767E+01 rms(broyden)= 0.11763E+01
rms(prec ) = 0.13072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3044.09796383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10941202
PAW double counting = 3135.14795691 -3073.51534182
entropy T*S EENTRO = 0.01836077
eigenvalues EBANDS = -636.71958112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91925271 eV
energy without entropy = -91.93761348 energy(sigma->0) = -91.92537296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8116724E+00 (-0.1750941E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0384121 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.1271 1.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3070.89501965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21906645
PAW double counting = 4818.80256866 -4757.29231775
entropy T*S EENTRO = 0.01618402
eigenvalues EBANDS = -611.09596638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10758030 eV
energy without entropy = -91.12376432 energy(sigma->0) = -91.11297497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3729466E+00 (-0.5306645E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0604977 magnetization
Broyden mixing:
rms(total) = 0.16744E+00 rms(broyden)= 0.16742E+00
rms(prec ) = 0.22899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1926 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3086.22783064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43885662
PAW double counting = 5539.47763939 -5477.96522539
entropy T*S EENTRO = 0.01466129
eigenvalues EBANDS = -596.61063934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73463371 eV
energy without entropy = -90.74929501 energy(sigma->0) = -90.73952081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9132401E-01 (-0.1299079E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0614470 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.42022E-01
rms(prec ) = 0.86836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.4087 1.0888 1.0888 1.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3102.75115517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45955317
PAW double counting = 5845.83909967 -5784.38199772
entropy T*S EENTRO = 0.01433673
eigenvalues EBANDS = -580.96105073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64330970 eV
energy without entropy = -90.65764643 energy(sigma->0) = -90.64808861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1024511E-01 (-0.3931841E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0524803 magnetization
Broyden mixing:
rms(total) = 0.28843E-01 rms(broyden)= 0.28833E-01
rms(prec ) = 0.53840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.5085 2.5085 0.9548 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3112.19452539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82431630
PAW double counting = 5859.83276260 -5798.38681818
entropy T*S EENTRO = 0.01451779
eigenvalues EBANDS = -571.86122206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63306459 eV
energy without entropy = -90.64758238 energy(sigma->0) = -90.63790385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4414831E-02 (-0.1000683E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0584735 magnetization
Broyden mixing:
rms(total) = 0.14555E-01 rms(broyden)= 0.14548E-01
rms(prec ) = 0.30270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
2.7323 2.0046 1.6400 0.9712 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3114.51047489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77252430
PAW double counting = 5777.54986772 -5716.06030364
entropy T*S EENTRO = 0.01461578
eigenvalues EBANDS = -569.54161305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63747942 eV
energy without entropy = -90.65209520 energy(sigma->0) = -90.64235135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2674459E-02 (-0.2180630E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0572909 magnetization
Broyden mixing:
rms(total) = 0.86566E-02 rms(broyden)= 0.86557E-02
rms(prec ) = 0.19185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
3.6738 2.5636 2.0257 1.1300 1.1300 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3117.20752570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86904000
PAW double counting = 5800.06221362 -5738.57344856
entropy T*S EENTRO = 0.01453678
eigenvalues EBANDS = -566.94287436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64015388 eV
energy without entropy = -90.65469066 energy(sigma->0) = -90.64499947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4144195E-02 (-0.1586706E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0571041 magnetization
Broyden mixing:
rms(total) = 0.59750E-02 rms(broyden)= 0.59733E-02
rms(prec ) = 0.10513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
3.6365 2.3339 2.3339 0.9386 1.1229 1.1229 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3118.98798743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87411233
PAW double counting = 5791.30026617 -5729.80404311
entropy T*S EENTRO = 0.01452646
eigenvalues EBANDS = -565.17907685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64429808 eV
energy without entropy = -90.65882454 energy(sigma->0) = -90.64914023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3147635E-02 (-0.8273767E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0566998 magnetization
Broyden mixing:
rms(total) = 0.36294E-02 rms(broyden)= 0.36264E-02
rms(prec ) = 0.66094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
5.2987 2.6587 2.2868 1.4293 0.9118 1.0968 1.0968 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.56735664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88441666
PAW double counting = 5798.31579039 -5736.82267893
entropy T*S EENTRO = 0.01464968
eigenvalues EBANDS = -564.61017122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64744571 eV
energy without entropy = -90.66209539 energy(sigma->0) = -90.65232894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1983427E-02 (-0.3422210E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0560360 magnetization
Broyden mixing:
rms(total) = 0.38697E-02 rms(broyden)= 0.38687E-02
rms(prec ) = 0.55042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
5.8954 2.7440 2.3135 1.8571 1.1140 1.1140 0.9513 0.9513 0.9748 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.93024751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88817880
PAW double counting = 5801.65418448 -5740.16310521
entropy T*S EENTRO = 0.01464837
eigenvalues EBANDS = -564.25099242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64942914 eV
energy without entropy = -90.66407751 energy(sigma->0) = -90.65431193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1177855E-02 (-0.2430210E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0562486 magnetization
Broyden mixing:
rms(total) = 0.14670E-02 rms(broyden)= 0.14652E-02
rms(prec ) = 0.24618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9989
6.8310 3.1815 2.5721 1.9457 1.1579 1.1579 1.2098 0.9681 0.9128 1.0253
1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.91252978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88197167
PAW double counting = 5799.87019946 -5738.37835642
entropy T*S EENTRO = 0.01460607
eigenvalues EBANDS = -564.26440233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65060699 eV
energy without entropy = -90.66521306 energy(sigma->0) = -90.65547568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7459017E-03 (-0.1174261E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0567101 magnetization
Broyden mixing:
rms(total) = 0.14481E-02 rms(broyden)= 0.14474E-02
rms(prec ) = 0.18977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.0304 3.5725 2.5666 2.1870 1.6023 1.1360 1.1360 0.9297 1.0104 1.0104
0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.80731419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87565859
PAW double counting = 5798.38307659 -5736.89006829
entropy T*S EENTRO = 0.01460104
eigenvalues EBANDS = -564.36521099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65135290 eV
energy without entropy = -90.66595393 energy(sigma->0) = -90.65621991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2680883E-03 (-0.2180648E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0566723 magnetization
Broyden mixing:
rms(total) = 0.87680E-03 rms(broyden)= 0.87676E-03
rms(prec ) = 0.11228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1101
7.6394 4.3135 2.7338 2.4768 1.8098 1.0374 1.0374 1.1660 1.1660 1.0842
1.0842 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.78422716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87424463
PAW double counting = 5797.11633079 -5735.62301871
entropy T*S EENTRO = 0.01460822
eigenvalues EBANDS = -564.38746310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65162098 eV
energy without entropy = -90.66622920 energy(sigma->0) = -90.65649039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.1203959E-03 (-0.2748578E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0564348 magnetization
Broyden mixing:
rms(total) = 0.33735E-03 rms(broyden)= 0.33653E-03
rms(prec ) = 0.46134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
7.6110 4.3440 2.6653 2.5298 1.8122 1.0356 1.0356 1.1645 1.1645 1.0839
1.0839 0.9419 0.9419 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.78311705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87488085
PAW double counting = 5797.82053336 -5736.32735895
entropy T*S EENTRO = 0.01461948
eigenvalues EBANDS = -564.38920342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65174138 eV
energy without entropy = -90.66636086 energy(sigma->0) = -90.65661454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1757835E-04 (-0.2780573E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0564703 magnetization
Broyden mixing:
rms(total) = 0.27350E-03 rms(broyden)= 0.27344E-03
rms(prec ) = 0.36153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0559
7.7640 4.6121 2.6825 2.6825 2.1302 1.7577 1.0561 1.0561 1.1670 1.1670
1.1008 1.1008 0.9357 0.8867 0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.77486513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87447739
PAW double counting = 5797.81360882 -5736.32036007
entropy T*S EENTRO = 0.01461437
eigenvalues EBANDS = -564.39713870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65175896 eV
energy without entropy = -90.66637333 energy(sigma->0) = -90.65663041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2527378E-04 (-0.5664225E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0565434 magnetization
Broyden mixing:
rms(total) = 0.21883E-03 rms(broyden)= 0.21860E-03
rms(prec ) = 0.28664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
7.8887 4.8901 2.8203 2.8203 2.2557 1.8273 1.0616 1.0616 1.1322 1.1322
1.0373 1.0373 0.9325 0.9325 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.77278045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87449396
PAW double counting = 5797.84055052 -5736.34731766
entropy T*S EENTRO = 0.01460640
eigenvalues EBANDS = -564.39924135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65178423 eV
energy without entropy = -90.66639063 energy(sigma->0) = -90.65665303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1532306E-05 (-0.9082260E-07)
number of electron 49.9999910 magnetization
augmentation part 2.0565434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.50275316
-Hartree energ DENC = -3119.78385851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87502670
PAW double counting = 5798.01532873 -5736.52221052
entropy T*S EENTRO = 0.01461102
eigenvalues EBANDS = -564.38858754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65178576 eV
energy without entropy = -90.66639678 energy(sigma->0) = -90.65665610
--------------------------------------------------------------------------------------------------------
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 -79.6246 2 -79.6186 3 -79.7412 4 -79.5513 5 -93.1634
6 -93.0866 7 -93.1420 8 -93.2646 9 -39.6701 10 -39.6159
11 -39.6502 12 -39.6078 13 -39.8027 14 -39.6164 15 -40.6119
16 -39.6187 17 -39.6605 18 -40.7209
E-fermi : -5.6669 XC(G=0): -2.5673 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2869 2.00000
2 -23.7816 2.00000
3 -23.6539 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.749 20.551 0.048 0.032 -0.005 -0.061 -0.041 0.007
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-0.025 0.032 0.010 -10.231 0.052 -0.013 12.636 -0.070
0.004 -0.005 -0.045 0.052 -10.338 0.060 -0.070 12.779
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0.032 -0.041 -0.013 12.636 -0.070 0.017 -15.524 0.094
-0.005 0.007 0.060 -0.070 12.779 -0.081 0.094 -15.717
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.136 0.084 -0.017 0.055 0.034 -0.007
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0.136 0.124 2.271 -0.026 0.089 0.283 -0.015 0.062
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-0.007 -0.003 0.062 -0.071 0.418 0.018 -0.020 0.079
------------------------ 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 374.27602 1318.19870 -541.97409 -70.27484 -83.97672 -601.41408
Hartree 1022.34376 1745.83811 351.60861 -53.32539 -59.80484 -401.00279
E(xc) -204.26777 -203.80516 -204.94069 -0.07450 0.02907 -0.42960
Local -1969.64085 -3622.61038 -403.75787 122.84684 143.97000 987.26682
n-local 15.19292 14.25228 14.39620 1.27987 -1.17066 0.06667
augment 7.33125 7.01559 8.11518 -0.13507 0.13269 0.52109
Kinetic 741.20329 734.25167 765.44480 -2.28319 1.75958 15.58975
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0283219 0.6738683 -3.5747962 -1.9662851 0.9391158 0.5978600
in kB -9.6584407 1.0796566 -5.7274574 -3.1503374 1.5046300 0.9578778
external PRESSURE = -4.7687472 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.191E+03 0.775E+02 0.487E+02 -.206E+03 -.879E+02 -.168E+01 0.155E+02 0.105E+02 0.113E-03 -.516E-03 -.267E-03
-.180E+03 -.624E+02 0.382E+02 0.190E+03 0.674E+02 -.316E+02 -.100E+02 -.499E+01 -.672E+01 -.211E-03 0.307E-03 -.109E-03
0.111E+03 0.696E+02 -.177E+03 -.114E+03 -.757E+02 0.193E+03 0.245E+01 0.570E+01 -.162E+02 -.119E-03 0.251E-03 -.119E-03
0.151E+03 -.119E+03 0.894E+02 -.169E+03 0.123E+03 -.107E+03 0.184E+02 -.431E+01 0.177E+02 0.617E-03 0.544E-03 0.212E-03
0.103E+03 0.154E+03 -.121E+02 -.106E+03 -.156E+03 0.116E+02 0.246E+01 0.229E+01 0.353E+00 0.319E-03 -.661E-03 -.486E-03
-.173E+03 0.802E+02 0.512E+02 0.176E+03 -.801E+02 -.521E+02 -.271E+01 -.188E+00 0.104E+01 -.194E-03 -.352E-03 -.475E-04
0.100E+03 -.913E+02 -.143E+03 -.997E+02 0.933E+02 0.145E+03 -.493E+00 -.168E+01 -.280E+01 -.483E-04 0.675E-03 0.395E-03
-.571E+02 -.158E+03 0.820E+02 0.612E+02 0.159E+03 -.852E+02 -.432E+01 -.154E+01 0.296E+01 0.807E-04 0.323E-03 -.102E-03
0.778E+01 0.400E+02 -.315E+02 -.768E+01 -.423E+02 0.334E+02 -.838E-01 0.239E+01 -.204E+01 0.746E-05 -.798E-04 -.210E-04
0.417E+02 0.205E+02 0.303E+02 -.440E+02 -.209E+02 -.324E+02 0.226E+01 0.327E+00 0.218E+01 0.373E-04 -.566E-04 -.131E-04
-.282E+02 0.154E+02 0.463E+02 0.292E+02 -.161E+02 -.493E+02 -.964E+00 0.553E+00 0.299E+01 -.219E-05 -.387E-04 -.273E-04
-.444E+02 0.149E+02 -.263E+02 0.465E+02 -.155E+02 0.283E+02 -.216E+01 0.462E+00 -.220E+01 -.965E-05 -.195E-04 -.396E-05
0.467E+02 -.167E+02 -.232E+02 -.495E+02 0.174E+02 0.238E+02 0.296E+01 -.659E+00 -.894E+00 0.339E-04 0.448E-04 0.718E-04
-.160E+02 -.256E+02 -.488E+02 0.180E+02 0.268E+02 0.511E+02 -.203E+01 -.136E+01 -.202E+01 -.350E-04 0.608E-04 0.112E-04
-.128E+02 -.339E+02 -.104E+02 0.162E+02 0.361E+02 0.119E+02 -.406E+01 -.178E+01 -.172E+01 -.203E-04 0.679E-05 -.126E-04
-.162E+01 -.236E+02 0.503E+02 0.114E+01 0.243E+02 -.531E+02 0.314E+00 -.928E+00 0.297E+01 0.178E-04 0.502E-04 0.235E-04
-.357E+02 -.385E+02 -.907E+01 0.373E+02 0.404E+02 0.105E+02 -.217E+01 -.192E+01 -.104E+01 -.104E-03 0.209E-04 -.435E-04
0.309E+02 -.267E+02 0.910E+01 -.346E+02 0.257E+02 -.104E+02 0.427E+01 0.171E+01 0.158E+01 0.905E-04 0.603E-04 0.296E-04
-----------------------------------------------------------------------------------------------
-.244E+01 -.962E+01 -.669E+01 -.426E-13 0.178E-12 -.142E-13 0.243E+01 0.959E+01 0.669E+01 0.576E-03 0.621E-03 -.508E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74968 2.25591 4.86187 0.018098 -0.035442 0.140369
5.71516 4.76230 4.68029 0.148930 -0.027204 -0.154868
3.02138 3.53391 6.52401 -0.017596 -0.357577 0.145038
3.31194 5.76753 5.05437 0.520091 -0.120830 -0.033639
3.31144 2.16314 5.66441 0.118783 -0.020410 -0.114026
6.08591 3.18044 4.58065 -0.108468 -0.120528 0.074790
2.86188 5.15533 6.53220 0.235759 0.310491 -0.083306
4.86041 6.14105 4.47775 -0.205736 -0.320640 -0.313210
3.35242 1.02459 6.63330 0.015313 0.128014 -0.121044
2.23953 2.00269 4.63994 0.033005 -0.055814 0.057690
6.54480 2.90733 3.19374 0.077117 -0.144809 0.036921
7.12661 2.93828 5.63097 -0.110559 -0.119991 -0.178932
1.45648 5.47839 6.92382 0.096961 0.047233 -0.303168
3.81360 5.77934 7.48668 0.026987 -0.112184 0.269809
3.89048 8.11242 5.29754 -0.648878 0.400489 -0.215350
4.68953 6.56715 3.05146 -0.161116 -0.223146 0.149087
5.85299 7.11792 5.04485 -0.630752 0.066828 0.409251
3.21661 7.83745 5.03271 0.592060 0.705520 0.234588
-----------------------------------------------------------------------------------
total drift: -0.010365 -0.029423 -0.008797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6517857643 eV
energy without entropy= -90.6663967845 energy(sigma->0) = -90.65665610
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.210
2 1.233 2.992 0.004 4.229
3 1.235 2.982 0.005 4.222
4 1.244 2.942 0.006 4.191
5 0.671 0.948 0.302 1.921
6 0.672 0.955 0.311 1.937
7 0.673 0.960 0.305 1.938
8 0.670 0.930 0.289 1.889
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.15 15.69 1.23 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.945
User time (sec): 158.061
System time (sec): 0.884
Elapsed time (sec): 159.415
Maximum memory used (kb): 892628.
Average memory used (kb): N/A
Minor page faults: 156165
Major page faults: 0
Voluntary context switches: 4007