./iterations/neb0_image06_iter229_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 07:11:02
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 0.229 0.488- 6 1.64 5 1.64
2 0.576 0.479 0.481- 6 1.63 8 1.63
3 0.294 0.352 0.651- 7 1.65 5 1.65
4 0.330 0.577 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.320 0.461- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.664- 5 1.48
10 0.226 0.193 0.462- 5 1.49
11 0.651 0.301 0.320- 6 1.49
12 0.713 0.292 0.562- 6 1.48
13 0.146 0.547 0.697- 7 1.49
14 0.384 0.575 0.743- 7 1.48
15 0.388 0.811 0.528-
16 0.470 0.649 0.306- 8 1.48
17 0.590 0.716 0.497- 8 1.52
18 0.321 0.781 0.505-
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)
0.475061230 0.228826640 0.487547050
0.575931930 0.478560550 0.481028080
0.293820940 0.351643430 0.651038820
0.329711150 0.576663240 0.502991330
0.330723540 0.216190510 0.564909640
0.608418230 0.320325590 0.461074160
0.284444340 0.515946130 0.651033420
0.489477020 0.613051300 0.448029010
0.334257900 0.105275320 0.663507240
0.225698100 0.193165070 0.462208590
0.650745830 0.301044920 0.320026430
0.713379270 0.291621820 0.561518820
0.145914920 0.546712460 0.697054430
0.383944010 0.575393290 0.742768600
0.388422320 0.811180090 0.527878880
0.469549440 0.649129390 0.305884370
0.589633980 0.716454330 0.497064310
0.320951800 0.781333840 0.505494960
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)
0.47506123 0.22882664 0.48754705
0.57593193 0.47856055 0.48102808
0.29382094 0.35164343 0.65103882
0.32971115 0.57666324 0.50299133
0.33072354 0.21619051 0.56490964
0.60841823 0.32032559 0.46107416
0.28444434 0.51594613 0.65103342
0.48947702 0.61305130 0.44802901
0.33425790 0.10527532 0.66350724
0.22569810 0.19316507 0.46220859
0.65074583 0.30104492 0.32002643
0.71337927 0.29162182 0.56151882
0.14591492 0.54671246 0.69705443
0.38394401 0.57539329 0.74276860
0.38842232 0.81118009 0.52787888
0.46954944 0.64912939 0.30588437
0.58963398 0.71645433 0.49706431
0.32095180 0.78133384 0.50549496
position of ions in cartesian coordinates (Angst):
4.75061230 2.28826640 4.87547050
5.75931930 4.78560550 4.81028080
2.93820940 3.51643430 6.51038820
3.29711150 5.76663240 5.02991330
3.30723540 2.16190510 5.64909640
6.08418230 3.20325590 4.61074160
2.84444340 5.15946130 6.51033420
4.89477020 6.13051300 4.48029010
3.34257900 1.05275320 6.63507240
2.25698100 1.93165070 4.62208590
6.50745830 3.01044920 3.20026430
7.13379270 2.91621820 5.61518820
1.45914920 5.46712460 6.97054430
3.83944010 5.75393290 7.42768600
3.88422320 8.11180090 5.27878880
4.69549440 6.49129390 3.05884370
5.89633980 7.16454330 4.97064310
3.20951800 7.81333840 5.05494960
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4059 (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) : 0.3731531E+03 (-0.1431366E+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 = 1145.58077035
-Hartree energ DENC = -2938.10177379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38653159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01075625
eigenvalues EBANDS = -267.42653702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.15305287 eV
energy without entropy = 373.16380912 energy(sigma->0) = 373.15663829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3690739E+03 (-0.3567283E+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 = 1145.58077035
-Hartree energ DENC = -2938.10177379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38653159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150055
eigenvalues EBANDS = -636.51266922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.07917746 eV
energy without entropy = 4.07767692 energy(sigma->0) = 4.07867728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9952546E+02 (-0.9916843E+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 = 1145.58077035
-Hartree energ DENC = -2938.10177379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38653159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01905651
eigenvalues EBANDS = -736.05568582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44628317 eV
energy without entropy = -95.46533968 energy(sigma->0) = -95.45263534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4791833E+01 (-0.4776888E+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 = 1145.58077035
-Hartree energ DENC = -2938.10177379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38653159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02656242
eigenvalues EBANDS = -740.85502511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23811655 eV
energy without entropy = -100.26467897 energy(sigma->0) = -100.24697069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9954877E-01 (-0.9950306E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6858391 magnetization
Broyden mixing:
rms(total) = 0.22479E+01 rms(broyden)= 0.22469E+01
rms(prec ) = 0.27504E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -2938.10177379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38653159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02621724
eigenvalues EBANDS = -740.95422870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33766532 eV
energy without entropy = -100.36388256 energy(sigma->0) = -100.34640440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8545779E+01 (-0.3030349E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1179831 magnetization
Broyden mixing:
rms(total) = 0.11773E+01 rms(broyden)= 0.11769E+01
rms(prec ) = 0.13088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3039.24701116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09278993
PAW double counting = 3126.37057810 -3064.72465483
entropy T*S EENTRO = 0.01761256
eigenvalues EBANDS = -636.51712239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79188624 eV
energy without entropy = -91.80949880 energy(sigma->0) = -91.79775709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8256155E+00 (-0.1756139E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0283569 magnetization
Broyden mixing:
rms(total) = 0.48082E+00 rms(broyden)= 0.48075E+00
rms(prec ) = 0.58607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1232 1.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3065.64312934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19345614
PAW double counting = 4798.74456425 -4737.21218970
entropy T*S EENTRO = 0.01569831
eigenvalues EBANDS = -611.28059195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96627074 eV
energy without entropy = -90.98196906 energy(sigma->0) = -90.97150352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760539E+00 (-0.5646368E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0515255 magnetization
Broyden mixing:
rms(total) = 0.16626E+00 rms(broyden)= 0.16625E+00
rms(prec ) = 0.22747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1826 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3080.99077651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42461711
PAW double counting = 5523.87243849 -5462.33509091
entropy T*S EENTRO = 0.01442011
eigenvalues EBANDS = -596.79174671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59021688 eV
energy without entropy = -90.60463699 energy(sigma->0) = -90.59502359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8882057E-01 (-0.1294444E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0519412 magnetization
Broyden mixing:
rms(total) = 0.42904E-01 rms(broyden)= 0.42882E-01
rms(prec ) = 0.87284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.3866 1.0867 1.0867 1.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3097.38998487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43526892
PAW double counting = 5820.74991033 -5759.26916470
entropy T*S EENTRO = 0.01421439
eigenvalues EBANDS = -581.25756194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50139631 eV
energy without entropy = -90.51561070 energy(sigma->0) = -90.50613444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1019085E-01 (-0.3628684E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0433476 magnetization
Broyden mixing:
rms(total) = 0.28652E-01 rms(broyden)= 0.28643E-01
rms(prec ) = 0.54583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
2.5043 2.5043 0.9585 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3106.33251722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78584569
PAW double counting = 5839.53972177 -5778.06986869
entropy T*S EENTRO = 0.01441237
eigenvalues EBANDS = -572.64472094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49120547 eV
energy without entropy = -90.50561784 energy(sigma->0) = -90.49600959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4129061E-02 (-0.9840531E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0494037 magnetization
Broyden mixing:
rms(total) = 0.15299E-01 rms(broyden)= 0.15291E-01
rms(prec ) = 0.31177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
2.7035 1.8662 1.6395 0.9861 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3109.05265225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75132337
PAW double counting = 5758.74762391 -5697.23576709
entropy T*S EENTRO = 0.01451507
eigenvalues EBANDS = -569.93629909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49533453 eV
energy without entropy = -90.50984960 energy(sigma->0) = -90.50017288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2477129E-02 (-0.2926641E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0467883 magnetization
Broyden mixing:
rms(total) = 0.82608E-02 rms(broyden)= 0.82578E-02
rms(prec ) = 0.19870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
3.3325 2.4585 1.9816 1.1154 1.1154 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3111.78218732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85799839
PAW double counting = 5785.98851714 -5724.48079511
entropy T*S EENTRO = 0.01445777
eigenvalues EBANDS = -567.31172408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49781165 eV
energy without entropy = -90.51226942 energy(sigma->0) = -90.50263091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3832346E-02 (-0.1639664E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0480932 magnetization
Broyden mixing:
rms(total) = 0.69745E-02 rms(broyden)= 0.69729E-02
rms(prec ) = 0.12003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
3.5680 2.4031 2.4031 0.9393 1.1228 1.1228 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3113.34281278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84773751
PAW double counting = 5768.36472672 -5706.84410955
entropy T*S EENTRO = 0.01446128
eigenvalues EBANDS = -565.75756873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50164400 eV
energy without entropy = -90.51610528 energy(sigma->0) = -90.50646443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3470088E-02 (-0.1100738E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0471080 magnetization
Broyden mixing:
rms(total) = 0.40659E-02 rms(broyden)= 0.40622E-02
rms(prec ) = 0.70477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8555
5.2247 2.6685 2.2258 1.3606 0.9163 1.0982 1.0982 1.0535 1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.24591175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86602804
PAW double counting = 5777.67150654 -5716.15530862
entropy T*S EENTRO = 0.01451291
eigenvalues EBANDS = -564.87186275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50511409 eV
energy without entropy = -90.51962700 energy(sigma->0) = -90.50995172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1748108E-02 (-0.2864356E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0465245 magnetization
Broyden mixing:
rms(total) = 0.36730E-02 rms(broyden)= 0.36722E-02
rms(prec ) = 0.53822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
5.9399 2.7507 2.3101 1.8696 0.9587 0.9587 1.1060 1.1060 1.0575 1.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.52113176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86778839
PAW double counting = 5780.67121004 -5719.15605647
entropy T*S EENTRO = 0.01449168
eigenvalues EBANDS = -564.59908563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50686220 eV
energy without entropy = -90.52135387 energy(sigma->0) = -90.51169276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.1614639E-02 (-0.3671499E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0468707 magnetization
Broyden mixing:
rms(total) = 0.16878E-02 rms(broyden)= 0.16852E-02
rms(prec ) = 0.26597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
6.8447 3.2042 2.5855 1.9848 1.2878 1.1346 1.1346 0.9599 0.9126 1.0592
1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.54225024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86165420
PAW double counting = 5778.74424487 -5717.22853887
entropy T*S EENTRO = 0.01446504
eigenvalues EBANDS = -564.57397338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50847684 eV
energy without entropy = -90.52294188 energy(sigma->0) = -90.51329852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7192946E-03 (-0.9739907E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0472473 magnetization
Broyden mixing:
rms(total) = 0.12784E-02 rms(broyden)= 0.12778E-02
rms(prec ) = 0.16603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0172
7.1813 3.5176 2.5576 2.1323 1.5788 1.1291 1.1291 0.9220 1.0053 1.0053
1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.45947617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85657809
PAW double counting = 5777.83379305 -5716.31748123
entropy T*S EENTRO = 0.01446666
eigenvalues EBANDS = -564.65299807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50919613 eV
energy without entropy = -90.52366279 energy(sigma->0) = -90.51401835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2328458E-03 (-0.2137200E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0472280 magnetization
Broyden mixing:
rms(total) = 0.76736E-03 rms(broyden)= 0.76728E-03
rms(prec ) = 0.10009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1141
7.5452 4.3326 2.6848 2.5464 1.8271 1.0650 1.0650 1.1550 1.1550 1.1213
1.1213 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.43112819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85509356
PAW double counting = 5777.45995234 -5715.94349756
entropy T*S EENTRO = 0.01446604
eigenvalues EBANDS = -564.68023673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50942898 eV
energy without entropy = -90.52389502 energy(sigma->0) = -90.51425099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1290168E-03 (-0.2251702E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0470619 magnetization
Broyden mixing:
rms(total) = 0.22928E-03 rms(broyden)= 0.22864E-03
rms(prec ) = 0.33266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0898
7.6338 4.5166 2.6035 2.4241 1.8758 1.8758 1.0638 1.0638 1.1422 1.1422
1.0341 1.0341 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.42883739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85535469
PAW double counting = 5778.01136467 -5716.49509797
entropy T*S EENTRO = 0.01447049
eigenvalues EBANDS = -564.68273403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50955799 eV
energy without entropy = -90.52402849 energy(sigma->0) = -90.51438149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2506366E-04 (-0.3911816E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0470626 magnetization
Broyden mixing:
rms(total) = 0.27358E-03 rms(broyden)= 0.27348E-03
rms(prec ) = 0.34489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1109
7.8973 4.7935 2.7233 2.7233 2.2858 1.7751 1.0751 1.0751 1.1546 1.1546
1.1127 1.1127 0.9137 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.43547501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85571655
PAW double counting = 5778.23760294 -5716.72139336
entropy T*S EENTRO = 0.01446879
eigenvalues EBANDS = -564.67642450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50958306 eV
energy without entropy = -90.52405185 energy(sigma->0) = -90.51440599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1245246E-04 (-0.1824031E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0470693 magnetization
Broyden mixing:
rms(total) = 0.14456E-03 rms(broyden)= 0.14453E-03
rms(prec ) = 0.18003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0872
7.9730 4.9512 3.0052 2.6202 1.8787 1.6479 1.6479 1.0639 1.0639 1.1557
1.1557 1.3515 1.0209 1.0209 0.9406 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.43567675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85577794
PAW double counting = 5778.05855383 -5716.54233867
entropy T*S EENTRO = 0.01446756
eigenvalues EBANDS = -564.67630097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50959551 eV
energy without entropy = -90.52406307 energy(sigma->0) = -90.51441803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1667760E-05 (-0.8396775E-07)
number of electron 50.0000002 magnetization
augmentation part 2.0470693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.58077035
-Hartree energ DENC = -3114.43337346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85564324
PAW double counting = 5777.89944799 -5716.38319991
entropy T*S EENTRO = 0.01446720
eigenvalues EBANDS = -564.67850378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50959718 eV
energy without entropy = -90.52406438 energy(sigma->0) = -90.51441958
--------------------------------------------------------------------------------------------------------
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 -79.7423 2 -79.7272 3 -79.6428 4 -79.4972 5 -93.1150
6 -93.0975 7 -93.1163 8 -93.3595 9 -39.6331 10 -39.6075
11 -39.6851 12 -39.6959 13 -39.8168 14 -39.6146 15 -40.5806
16 -39.7540 17 -39.6424 18 -40.7122
E-fermi : -5.6848 XC(G=0): -2.5646 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3002 2.00000
2 -23.7769 2.00000
3 -23.6708 2.00000
4 -23.1170 2.00000
5 -14.2141 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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-16.773 20.582 0.047 0.032 -0.005 -0.059 -0.040 0.007
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.121 2.277 -0.027 0.098 0.285 -0.015 0.065
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------------------------ 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 423.81990 1293.87905 -572.12032 -50.25063 -86.45247 -577.73226
Hartree 1061.54287 1729.29524 323.59672 -41.95675 -60.01610 -384.35891
E(xc) -204.23531 -203.79759 -204.97171 -0.04141 0.04246 -0.44362
Local -2057.80504 -3582.50434 -345.80273 91.97085 146.54157 947.19660
n-local 15.63642 14.19148 15.20240 1.56076 -1.62297 0.35753
augment 7.19613 6.96678 7.99190 -0.18325 0.16505 0.48680
Kinetic 740.07462 735.20877 765.84176 -3.55922 2.06279 15.72979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2373657 0.7724417 -2.7289339 -2.4596408 0.7203211 1.2359314
in kB -9.9933659 1.2375885 -4.3722360 -3.9407808 1.1540821 1.9801813
external PRESSURE = -4.3760045 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
-----------------------------------------------------------------------------------------------
-.477E+02 0.189E+03 0.780E+02 0.493E+02 -.204E+03 -.882E+02 -.171E+01 0.150E+02 0.102E+02 0.260E-04 -.256E-03 -.822E-04
-.185E+03 -.659E+02 0.111E+02 0.197E+03 0.714E+02 0.570E-01 -.117E+02 -.539E+01 -.113E+02 -.443E-04 0.143E-03 -.412E-04
0.123E+03 0.690E+02 -.171E+03 -.128E+03 -.749E+02 0.188E+03 0.576E+01 0.590E+01 -.168E+02 -.141E-03 0.341E-04 0.199E-03
0.149E+03 -.118E+03 0.963E+02 -.165E+03 0.122E+03 -.115E+03 0.176E+02 -.489E+01 0.190E+02 -.132E-04 0.962E-04 0.308E-04
0.993E+02 0.153E+03 -.876E+01 -.102E+03 -.156E+03 0.884E+01 0.242E+01 0.284E+01 0.601E-01 -.423E-04 -.181E-03 0.220E-04
-.171E+03 0.807E+02 0.561E+02 0.174E+03 -.804E+02 -.569E+02 -.277E+01 -.299E+00 0.692E+00 0.478E-04 -.998E-05 -.302E-04
0.984E+02 -.903E+02 -.140E+03 -.973E+02 0.924E+02 0.143E+03 -.768E+00 -.224E+01 -.315E+01 0.269E-04 0.187E-03 -.287E-04
-.539E+02 -.155E+03 0.836E+02 0.583E+02 0.156E+03 -.879E+02 -.506E+01 -.129E+01 0.446E+01 -.157E-03 0.662E-04 -.341E-05
0.755E+01 0.404E+02 -.321E+02 -.740E+01 -.428E+02 0.342E+02 -.502E-01 0.238E+01 -.214E+01 -.760E-05 -.507E-04 0.267E-04
0.406E+02 0.219E+02 0.307E+02 -.429E+02 -.224E+02 -.329E+02 0.225E+01 0.495E+00 0.219E+01 -.925E-05 -.265E-04 -.986E-05
-.274E+02 0.137E+02 0.477E+02 0.284E+02 -.143E+02 -.507E+02 -.895E+00 0.378E+00 0.304E+01 0.132E-04 -.135E-04 -.461E-04
-.450E+02 0.166E+02 -.254E+02 0.474E+02 -.174E+02 0.276E+02 -.228E+01 0.567E+00 -.221E+01 0.241E-04 -.128E-05 0.221E-04
0.458E+02 -.169E+02 -.248E+02 -.487E+02 0.177E+02 0.254E+02 0.293E+01 -.594E+00 -.106E+01 -.301E-05 0.591E-05 0.417E-04
-.169E+02 -.253E+02 -.491E+02 0.192E+02 0.265E+02 0.514E+02 -.216E+01 -.131E+01 -.196E+01 -.232E-05 0.280E-04 0.407E-04
-.129E+02 -.344E+02 -.901E+01 0.164E+02 0.368E+02 0.104E+02 -.412E+01 -.194E+01 -.148E+01 -.186E-05 0.270E-04 0.458E-05
-.137E+01 -.224E+02 0.514E+02 0.838E+00 0.230E+02 -.547E+02 0.418E+00 -.850E+00 0.308E+01 -.283E-05 0.368E-04 -.354E-04
-.348E+02 -.388E+02 -.612E+01 0.361E+02 0.406E+02 0.734E+01 -.210E+01 -.194E+01 -.835E+00 -.291E-04 0.306E-04 -.134E-04
0.309E+02 -.267E+02 0.773E+01 -.347E+02 0.255E+02 -.892E+01 0.432E+01 0.189E+01 0.136E+01 0.167E-04 0.122E-04 0.770E-05
-----------------------------------------------------------------------------------------------
-.202E+01 -.875E+01 -.320E+01 -.995E-13 -.114E-12 -.101E-12 0.202E+01 0.873E+01 0.320E+01 -.300E-03 0.128E-03 0.105E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75061 2.28827 4.87547 -0.035055 -0.112583 0.075784
5.75932 4.78561 4.81028 0.016761 0.094702 -0.146071
2.93821 3.51643 6.51039 0.079488 0.014487 -0.064042
3.29711 5.76663 5.02991 0.943874 -0.115778 -0.144542
3.30724 2.16191 5.64910 -0.176853 0.081602 0.136987
6.08418 3.20326 4.61074 0.049032 -0.079661 -0.099351
2.84444 5.15946 6.51033 0.314795 -0.205617 -0.102711
4.89477 6.13051 4.48029 -0.628058 -0.134375 0.157710
3.34258 1.05275 6.63507 0.100922 -0.062181 -0.021756
2.25698 1.93165 4.62209 0.009655 0.003194 -0.048755
6.50746 3.01045 3.20026 0.074505 -0.177983 -0.002223
7.13379 2.91622 5.61519 0.087380 -0.230283 -0.005649
1.45915 5.46712 6.97054 0.048850 0.187032 -0.365922
3.83944 5.75393 7.42769 0.093450 -0.070266 0.403439
3.88422 8.11180 5.27879 -0.556034 0.434114 -0.137695
4.69549 6.49129 3.05884 -0.115853 -0.228900 -0.182549
5.89634 7.16454 4.97064 -0.823579 -0.080575 0.385311
3.20952 7.81334 5.05495 0.516718 0.683070 0.162036
-----------------------------------------------------------------------------------
total drift: 0.001575 -0.021796 0.001395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5095971778 eV
energy without entropy= -90.5240643760 energy(sigma->0) = -90.51441958
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.988 0.005 4.229
3 1.236 2.972 0.005 4.213
4 1.246 2.927 0.006 4.178
5 0.672 0.954 0.306 1.932
6 0.675 0.967 0.317 1.958
7 0.673 0.956 0.298 1.927
8 0.670 0.921 0.277 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.148
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.17 15.67 1.22 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.710
User time (sec): 156.914
System time (sec): 0.796
Elapsed time (sec): 157.883
Maximum memory used (kb): 890892.
Average memory used (kb): N/A
Minor page faults: 165184
Major page faults: 0
Voluntary context switches: 2304