./iterations/neb0_image03_iter290_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 10:02:23
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 0.459 0.260 0.481- 6 1.64 5 1.64
2 0.547 0.491 0.374- 6 1.64 8 1.65
3 0.306 0.365 0.679- 5 1.64 7 1.64
4 0.290 0.633 0.626- 18 0.97 7 1.65
5 0.325 0.241 0.574- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.591 0.344 0.432- 11 1.48 12 1.50 1 1.64 2 1.64
7 0.251 0.512 0.730- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.564 0.655 0.374- 16 1.49 17 1.49 15 1.51 2 1.65
9 0.341 0.115 0.652- 5 1.49
10 0.208 0.235 0.481- 5 1.50
11 0.654 0.268 0.321- 6 1.48
12 0.685 0.361 0.547- 6 1.50
13 0.104 0.499 0.751- 7 1.49
14 0.321 0.549 0.855- 7 1.48
15 0.427 0.717 0.371- 8 1.51
16 0.638 0.697 0.251- 8 1.49
17 0.635 0.699 0.498- 8 1.49
18 0.264 0.631 0.533- 4 0.97
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)
0.458636610 0.260351880 0.480514750
0.546566860 0.490907250 0.374387820
0.306232910 0.365157480 0.679374240
0.290317720 0.633118450 0.625576770
0.325275130 0.241350610 0.574216610
0.590721490 0.344017260 0.431931780
0.250958840 0.511536100 0.730110660
0.564453910 0.655127230 0.373993540
0.341346080 0.115203920 0.652441090
0.207747600 0.234737240 0.481279880
0.653503900 0.267987660 0.321245930
0.684782430 0.360601950 0.547086950
0.103709560 0.499450730 0.750988140
0.321165790 0.549297000 0.855303900
0.427129810 0.716793510 0.370740200
0.638350600 0.697190600 0.251449260
0.635297170 0.698962900 0.497761180
0.263889620 0.630726230 0.532654880
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)
0.45863661 0.26035188 0.48051475
0.54656686 0.49090725 0.37438782
0.30623291 0.36515748 0.67937424
0.29031772 0.63311845 0.62557677
0.32527513 0.24135061 0.57421661
0.59072149 0.34401726 0.43193178
0.25095884 0.51153610 0.73011066
0.56445391 0.65512723 0.37399354
0.34134608 0.11520392 0.65244109
0.20774760 0.23473724 0.48127988
0.65350390 0.26798766 0.32124593
0.68478243 0.36060195 0.54708695
0.10370956 0.49945073 0.75098814
0.32116579 0.54929700 0.85530390
0.42712981 0.71679351 0.37074020
0.63835060 0.69719060 0.25144926
0.63529717 0.69896290 0.49776118
0.26388962 0.63072623 0.53265488
position of ions in cartesian coordinates (Angst):
4.58636610 2.60351880 4.80514750
5.46566860 4.90907250 3.74387820
3.06232910 3.65157480 6.79374240
2.90317720 6.33118450 6.25576770
3.25275130 2.41350610 5.74216610
5.90721490 3.44017260 4.31931780
2.50958840 5.11536100 7.30110660
5.64453910 6.55127230 3.73993540
3.41346080 1.15203920 6.52441090
2.07747600 2.34737240 4.81279880
6.53503900 2.67987660 3.21245930
6.84782430 3.60601950 5.47086950
1.03709560 4.99450730 7.50988140
3.21165790 5.49297000 8.55303900
4.27129810 7.16793510 3.70740200
6.38350600 6.97190600 2.51449260
6.35297170 6.98962900 4.97761180
2.63889620 6.30726230 5.32654880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3632024E+03 (-0.1432289E+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 = 842.99081247
-Hartree energ DENC = -2637.62786042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78331985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00125253
eigenvalues EBANDS = -274.66991883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.20242358 eV
energy without entropy = 363.20117105 energy(sigma->0) = 363.20200607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3619900E+03 (-0.3494608E+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 = 842.99081247
-Hartree energ DENC = -2637.62786042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78331985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144975
eigenvalues EBANDS = -636.66010577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.21243386 eV
energy without entropy = 1.21098411 energy(sigma->0) = 1.21195061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9710342E+02 (-0.9679026E+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 = 842.99081247
-Hartree energ DENC = -2637.62786042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78331985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023064
eigenvalues EBANDS = -733.78230472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.89098420 eV
energy without entropy = -95.91121484 energy(sigma->0) = -95.89772774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4389561E+01 (-0.4380553E+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 = 842.99081247
-Hartree energ DENC = -2637.62786042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78331985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02633354
eigenvalues EBANDS = -738.17796884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28054541 eV
energy without entropy = -100.30687896 energy(sigma->0) = -100.28932326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8555238E-01 (-0.8553232E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6822836 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22240E+01
rms(prec ) = 0.27372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2637.62786042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78331985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02596208
eigenvalues EBANDS = -738.26314976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36609780 eV
energy without entropy = -100.39205988 energy(sigma->0) = -100.37475183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8677327E+01 (-0.3150683E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1178240 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2741.17965098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56594841
PAW double counting = 3105.43415669 -3043.85944778
entropy T*S EENTRO = 0.02602046
eigenvalues EBANDS = -631.30176171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68877125 eV
energy without entropy = -91.71479172 energy(sigma->0) = -91.69744474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8270679E+00 (-0.1785092E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0313119 magnetization
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48369E+00
rms(prec ) = 0.59086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
1.1327 1.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2767.23382211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65007225
PAW double counting = 4723.22514007 -4661.76302674
entropy T*S EENTRO = 0.02582300
eigenvalues EBANDS = -606.39185350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86170336 eV
energy without entropy = -90.88752636 energy(sigma->0) = -90.87031103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3862253E+00 (-0.5480090E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0520041 magnetization
Broyden mixing:
rms(total) = 0.17053E+00 rms(broyden)= 0.17051E+00
rms(prec ) = 0.23208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2003 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2782.44597943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90417417
PAW double counting = 5435.08661174 -5373.63049670
entropy T*S EENTRO = 0.02526911
eigenvalues EBANDS = -592.04102066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47547810 eV
energy without entropy = -90.50074721 energy(sigma->0) = -90.48390114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8927547E-01 (-0.1369809E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0560788 magnetization
Broyden mixing:
rms(total) = 0.44013E-01 rms(broyden)= 0.43991E-01
rms(prec ) = 0.87469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.3433 1.1120 1.1120 1.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2798.43535284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93550021
PAW double counting = 5742.68509159 -5681.28219439
entropy T*S EENTRO = 0.02517822
eigenvalues EBANDS = -576.94038909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38620263 eV
energy without entropy = -90.41138085 energy(sigma->0) = -90.39459537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6092376E-02 (-0.4435077E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0458519 magnetization
Broyden mixing:
rms(total) = 0.32701E-01 rms(broyden)= 0.32685E-01
rms(prec ) = 0.57727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.1324 2.1324 0.8977 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2806.47924270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27903394
PAW double counting = 5772.72774220 -5711.33887853
entropy T*S EENTRO = 0.02521840
eigenvalues EBANDS = -569.21994723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38011025 eV
energy without entropy = -90.40532866 energy(sigma->0) = -90.38851639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3503181E-02 (-0.5947734E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0484824 magnetization
Broyden mixing:
rms(total) = 0.12374E-01 rms(broyden)= 0.12367E-01
rms(prec ) = 0.34794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
2.6139 2.1731 1.0260 1.0260 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2807.60572395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24397683
PAW double counting = 5729.10619184 -5667.68695321
entropy T*S EENTRO = 0.02526795
eigenvalues EBANDS = -568.09233656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38361343 eV
energy without entropy = -90.40888138 energy(sigma->0) = -90.39203608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3409753E-02 (-0.5430098E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0506978 magnetization
Broyden mixing:
rms(total) = 0.11379E-01 rms(broyden)= 0.11373E-01
rms(prec ) = 0.23527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.6742 2.6742 1.1592 1.1592 0.9748 1.0376 1.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2810.47555080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32974259
PAW double counting = 5727.28283403 -5665.85228986
entropy T*S EENTRO = 0.02521718
eigenvalues EBANDS = -565.32293998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38702319 eV
energy without entropy = -90.41224036 energy(sigma->0) = -90.39542891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 767
total energy-change (2. order) :-0.4071171E-02 (-0.1215163E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0504227 magnetization
Broyden mixing:
rms(total) = 0.75645E-02 rms(broyden)= 0.75632E-02
rms(prec ) = 0.14493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
3.7044 2.3732 2.3732 0.9460 1.0929 1.0929 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2811.78718084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33038700
PAW double counting = 5709.48422965 -5648.04646081
entropy T*S EENTRO = 0.02519630
eigenvalues EBANDS = -564.02322931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39109436 eV
energy without entropy = -90.41629065 energy(sigma->0) = -90.39949312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3621774E-02 (-0.1341215E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0486217 magnetization
Broyden mixing:
rms(total) = 0.52939E-02 rms(broyden)= 0.52916E-02
rms(prec ) = 0.83704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
4.6065 2.6171 2.2670 1.1894 1.1301 1.1301 0.9253 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.33606133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37509000
PAW double counting = 5723.70689218 -5662.27057688
entropy T*S EENTRO = 0.02518555
eigenvalues EBANDS = -562.52120930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39471613 eV
energy without entropy = -90.41990168 energy(sigma->0) = -90.40311131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2080340E-02 (-0.3093781E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0490238 magnetization
Broyden mixing:
rms(total) = 0.21010E-02 rms(broyden)= 0.21002E-02
rms(prec ) = 0.41161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
5.6381 2.7048 2.4569 1.7616 1.0301 1.0301 1.1004 1.1004 0.9500 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.45543520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36213299
PAW double counting = 5715.11409710 -5653.67695243
entropy T*S EENTRO = 0.02516990
eigenvalues EBANDS = -562.39177249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39679647 eV
energy without entropy = -90.42196637 energy(sigma->0) = -90.40518644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1398272E-02 (-0.3257949E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0498989 magnetization
Broyden mixing:
rms(total) = 0.30370E-02 rms(broyden)= 0.30353E-02
rms(prec ) = 0.41290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
5.8662 2.7773 2.4867 1.6496 1.0335 1.0335 0.9060 1.0612 1.0612 1.1063
1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.47556201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35592515
PAW double counting = 5714.87029317 -5653.43207605
entropy T*S EENTRO = 0.02517379
eigenvalues EBANDS = -562.36791245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39819474 eV
energy without entropy = -90.42336854 energy(sigma->0) = -90.40658601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3646719E-03 (-0.1046624E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0493273 magnetization
Broyden mixing:
rms(total) = 0.13387E-02 rms(broyden)= 0.13377E-02
rms(prec ) = 0.19959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
6.0440 2.8377 2.1888 1.9817 1.0712 1.0712 1.1442 1.1442 1.0183 1.0183
0.8722 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.53608371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35878708
PAW double counting = 5717.87454022 -5656.43740296
entropy T*S EENTRO = 0.02517754
eigenvalues EBANDS = -562.30954126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39855942 eV
energy without entropy = -90.42373696 energy(sigma->0) = -90.40695193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2720177E-03 (-0.4981551E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0494905 magnetization
Broyden mixing:
rms(total) = 0.79541E-03 rms(broyden)= 0.79469E-03
rms(prec ) = 0.13126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9014
6.9121 3.5018 2.5566 2.1568 1.4506 1.0854 1.0854 0.9582 0.9582 1.0128
1.0128 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.46928736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35416195
PAW double counting = 5717.01588279 -5655.57805963
entropy T*S EENTRO = 0.02516341
eigenvalues EBANDS = -562.37265626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39883143 eV
energy without entropy = -90.42399485 energy(sigma->0) = -90.40721924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.2282109E-03 (-0.2604061E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0493688 magnetization
Broyden mixing:
rms(total) = 0.47063E-03 rms(broyden)= 0.47036E-03
rms(prec ) = 0.69629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.0220 3.8007 2.5089 2.3400 1.6651 1.0493 1.0493 1.0211 1.0211 1.1173
1.1173 1.1126 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.49897649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35542352
PAW double counting = 5718.38586334 -5656.94859247
entropy T*S EENTRO = 0.02515933
eigenvalues EBANDS = -562.34390054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39905964 eV
energy without entropy = -90.42421898 energy(sigma->0) = -90.40744609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7988706E-04 (-0.8579819E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0493571 magnetization
Broyden mixing:
rms(total) = 0.21279E-03 rms(broyden)= 0.21262E-03
rms(prec ) = 0.33469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
7.5585 4.4547 2.6301 2.6301 1.8460 1.6846 1.0489 1.0489 1.0261 1.0261
1.0862 1.0862 0.9528 0.9442 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.48828760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35484560
PAW double counting = 5717.92805572 -5656.49062490
entropy T*S EENTRO = 0.02515831
eigenvalues EBANDS = -562.35425032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39913953 eV
energy without entropy = -90.42429784 energy(sigma->0) = -90.40752563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.4687946E-04 (-0.7598463E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0493939 magnetization
Broyden mixing:
rms(total) = 0.15709E-03 rms(broyden)= 0.15697E-03
rms(prec ) = 0.21538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9483
7.6331 4.6480 2.6650 2.6650 1.7369 1.7369 1.0663 1.0663 1.0175 1.0175
1.1139 1.1139 1.0022 0.9120 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.47777187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35452272
PAW double counting = 5717.54553914 -5656.10800830
entropy T*S EENTRO = 0.02515766
eigenvalues EBANDS = -562.36458941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39918641 eV
energy without entropy = -90.42434407 energy(sigma->0) = -90.40757230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5557420E-05 (-0.1150169E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0493939 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.99081247
-Hartree energ DENC = -2813.47751412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35450009
PAW double counting = 5717.50061168 -5656.06307633
entropy T*S EENTRO = 0.02515921
eigenvalues EBANDS = -562.36483617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39919197 eV
energy without entropy = -90.42435118 energy(sigma->0) = -90.40757837
--------------------------------------------------------------------------------------------------------
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 -79.6979 2 -79.6411 3 -79.7024 4 -79.6082 5 -93.1632
6 -93.0779 7 -92.9600 8 -92.7864 9 -39.6644 10 -39.6609
11 -39.5853 12 -39.5841 13 -39.4914 14 -39.5412 15 -39.6808
16 -39.7303 17 -39.7023 18 -43.9922
E-fermi : -5.7649 XC(G=0): -2.6710 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2110 2.00000
2 -23.9849 2.00000
3 -23.6441 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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--------------------------------------------------------------------------------------------------------
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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-16.765 20.572 0.041 0.028 0.000 -0.051 -0.035 -0.000
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-0.000 0.000 -0.046 0.065 -10.342 0.061 -0.086 12.784
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0.028 -0.035 -0.027 12.672 -0.086 0.036 -15.573 0.116
0.000 -0.000 0.061 -0.086 12.784 -0.082 0.116 -15.724
total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.063 -0.089 0.407 0.018 -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 -38.01046 919.77676 -38.77760 17.81024 -78.51712 -596.60044
Hartree 738.81594 1369.19915 705.47742 -1.24001 -42.82149 -440.35496
E(xc) -204.34378 -203.51871 -204.09497 0.05555 -0.06901 -0.24522
Local -1293.25461 -2848.68271 -1239.67892 -14.00499 118.24195 1030.30520
n-local 15.73038 15.38149 16.99306 0.27069 -0.41647 -0.04585
augment 8.16569 7.07050 6.77537 -0.14781 0.16473 0.06649
Kinetic 761.84273 730.03564 742.49629 -2.65850 3.52431 6.81126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5210518 -3.2048042 -3.2762914 0.0851766 0.1069087 -0.0635175
in kB -5.6413493 -5.1346647 -5.2491999 0.1364680 0.1712868 -0.1017663
external PRESSURE = -5.3417380 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
-----------------------------------------------------------------------------------------------
-.278E+02 0.159E+03 0.643E+02 0.278E+02 -.172E+03 -.734E+02 -.216E-01 0.130E+02 0.909E+01 0.571E-04 -.669E-03 -.419E-04
-.328E+02 -.452E+02 0.123E+03 0.206E+02 0.420E+02 -.135E+03 0.122E+02 0.335E+01 0.116E+02 0.149E-03 0.319E-04 0.412E-03
0.409E+02 0.670E+02 -.136E+03 -.339E+02 -.708E+02 0.147E+03 -.698E+01 0.375E+01 -.114E+02 -.228E-03 -.409E-03 0.570E-04
0.248E+02 -.185E+03 -.210E+02 -.507E+01 0.210E+03 0.400E+02 -.196E+02 -.253E+02 -.189E+02 -.230E-04 0.621E-03 -.165E-03
0.956E+02 0.144E+03 -.287E+01 -.978E+02 -.147E+03 0.260E+01 0.222E+01 0.256E+01 0.157E+00 -.384E-03 -.141E-03 0.383E-03
-.156E+03 0.673E+02 0.241E+02 0.160E+03 -.684E+02 -.241E+02 -.378E+01 0.109E+01 0.487E-01 0.444E-03 -.586E-03 0.177E-03
0.905E+02 -.386E+02 -.140E+03 -.922E+02 0.402E+02 0.143E+03 0.170E+01 -.157E+01 -.240E+01 -.791E-04 -.366E-03 0.461E-04
-.447E+02 -.142E+03 0.400E+02 0.452E+02 0.146E+03 -.397E+02 -.874E+00 -.326E+01 -.249E+00 -.254E-04 0.752E-03 0.465E-04
0.335E+01 0.438E+02 -.243E+02 -.303E+01 -.464E+02 0.259E+02 -.346E+00 0.268E+01 -.166E+01 -.890E-04 -.119E-03 0.315E-04
0.428E+02 0.173E+02 0.272E+02 -.452E+02 -.174E+02 -.290E+02 0.241E+01 0.151E+00 0.193E+01 -.108E-03 -.666E-04 0.772E-07
-.306E+02 0.277E+02 0.351E+02 0.319E+02 -.294E+02 -.375E+02 -.136E+01 0.164E+01 0.241E+01 0.940E-04 -.150E-03 -.152E-04
-.422E+02 0.368E+01 -.295E+02 0.441E+02 -.332E+01 0.318E+02 -.196E+01 -.331E+00 -.239E+01 0.103E-03 -.504E-04 0.308E-04
0.475E+02 -.182E+01 -.187E+02 -.506E+02 0.159E+01 0.191E+02 0.309E+01 0.249E+00 -.463E+00 -.111E-03 -.356E-04 0.239E-04
-.107E+02 -.145E+02 -.468E+02 0.122E+02 0.152E+02 0.495E+02 -.153E+01 -.839E+00 -.271E+01 0.860E-05 0.366E-04 0.953E-04
0.237E+02 -.301E+02 0.152E+02 -.263E+02 0.313E+02 -.153E+02 0.271E+01 -.126E+01 0.691E-01 -.783E-04 0.157E-03 0.202E-04
-.223E+02 -.215E+02 0.332E+02 0.239E+02 0.224E+02 -.358E+02 -.153E+01 -.881E+00 0.257E+01 0.316E-04 0.132E-03 -.510E-04
-.269E+02 -.256E+02 -.241E+02 0.284E+02 0.265E+02 0.266E+02 -.145E+01 -.914E+00 -.260E+01 -.103E-04 0.101E-03 0.272E-04
0.376E+02 -.190E+02 0.876E+02 -.399E+02 0.190E+02 -.959E+02 0.215E+01 -.291E-01 0.813E+01 -.737E-04 0.634E-04 -.196E-03
-----------------------------------------------------------------------------------------------
0.130E+02 0.591E+01 0.679E+01 0.497E-13 0.320E-13 0.284E-13 -.130E+02 -.591E+01 -.678E+01 -.322E-03 -.699E-03 0.882E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58637 2.60352 4.80515 -0.057610 -0.016017 0.073803
5.46567 4.90907 3.74388 0.021565 0.113916 -0.027882
3.06233 3.65157 6.79374 0.037862 -0.031752 0.004121
2.90318 6.33118 6.25577 0.100859 0.010280 0.154918
3.25275 2.41351 5.74217 -0.031379 -0.098832 -0.113221
5.90721 3.44017 4.31932 0.091071 0.038873 0.037007
2.50959 5.11536 7.30111 -0.002972 0.060986 0.044967
5.64454 6.55127 3.73994 -0.310307 -0.059571 0.079500
3.41346 1.15204 6.52441 -0.023169 0.107905 -0.048557
2.07748 2.34737 4.81280 0.075304 0.006665 0.121525
6.53504 2.67988 3.21246 0.004773 -0.055598 -0.031154
6.84782 3.60602 5.47087 -0.068623 0.021914 -0.042236
1.03710 4.99451 7.50988 0.012655 0.015306 -0.076224
3.21166 5.49297 8.55304 -0.008820 -0.058745 -0.001032
4.27130 7.16794 3.70740 0.192237 -0.070990 -0.018721
6.38351 6.97191 2.51449 0.041356 -0.005654 0.031786
6.35297 6.98963 4.97761 0.046103 0.039317 -0.048937
2.63890 6.30726 5.32655 -0.120904 -0.018003 -0.139662
-----------------------------------------------------------------------------------
total drift: 0.003700 0.003802 0.010016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3991919685 eV
energy without entropy= -90.4243511823 energy(sigma->0) = -90.40757837
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.219
2 1.233 2.976 0.005 4.214
3 1.233 2.981 0.004 4.218
4 1.244 2.951 0.010 4.205
5 0.669 0.952 0.310 1.931
6 0.669 0.959 0.311 1.939
7 0.674 0.958 0.302 1.934
8 0.686 0.971 0.201 1.858
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.514
User time (sec): 157.154
System time (sec): 1.360
Elapsed time (sec): 158.874
Maximum memory used (kb): 884772.
Average memory used (kb): N/A
Minor page faults: 154901
Major page faults: 0
Voluntary context switches: 5241