./iterations/neb0_image06_iter177_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 04:44:41
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 0.476 0.224 0.486- 6 1.64 5 1.65
2 0.569 0.474 0.450- 6 1.63 8 1.63
3 0.305 0.355 0.658- 5 1.64 7 1.65
4 0.329 0.577 0.508- 7 1.66 8 1.70
5 0.332 0.221 0.566- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.608 0.316 0.453- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.286 0.518 0.657- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.339 0.107 0.661- 5 1.48
10 0.224 0.205 0.464- 5 1.50
11 0.662 0.283 0.320- 6 1.48
12 0.708 0.294 0.561- 6 1.48
13 0.144 0.544 0.697- 7 1.49
14 0.376 0.583 0.756- 7 1.48
15 0.392 0.817 0.520- 18 0.76
16 0.470 0.657 0.304- 8 1.49
17 0.580 0.704 0.516- 8 1.50
18 0.326 0.783 0.507- 15 0.76
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)
0.475800930 0.224401160 0.486083890
0.569387700 0.473816730 0.450067190
0.304927630 0.354527330 0.658200260
0.329411850 0.576552940 0.507976380
0.332016960 0.220931260 0.566252980
0.608320280 0.315932810 0.453367460
0.285580840 0.518167210 0.657377540
0.483897940 0.612373350 0.445958710
0.338640730 0.106620530 0.660566720
0.223902350 0.204947300 0.463589250
0.661991680 0.282935260 0.319722820
0.708152250 0.294309480 0.561041860
0.143820420 0.543840470 0.696614070
0.375561640 0.582533940 0.756340060
0.392266730 0.817376700 0.519606680
0.470493030 0.656911430 0.304414590
0.579939330 0.703797550 0.516463480
0.325973640 0.782542380 0.507414130
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)
0.47580093 0.22440116 0.48608389
0.56938770 0.47381673 0.45006719
0.30492763 0.35452733 0.65820026
0.32941185 0.57655294 0.50797638
0.33201696 0.22093126 0.56625298
0.60832028 0.31593281 0.45336746
0.28558084 0.51816721 0.65737754
0.48389794 0.61237335 0.44595871
0.33864073 0.10662053 0.66056672
0.22390235 0.20494730 0.46358925
0.66199168 0.28293526 0.31972282
0.70815225 0.29430948 0.56104186
0.14382042 0.54384047 0.69661407
0.37556164 0.58253394 0.75634006
0.39226673 0.81737670 0.51960668
0.47049303 0.65691143 0.30441459
0.57993933 0.70379755 0.51646348
0.32597364 0.78254238 0.50741413
position of ions in cartesian coordinates (Angst):
4.75800930 2.24401160 4.86083890
5.69387700 4.73816730 4.50067190
3.04927630 3.54527330 6.58200260
3.29411850 5.76552940 5.07976380
3.32016960 2.20931260 5.66252980
6.08320280 3.15932810 4.53367460
2.85580840 5.18167210 6.57377540
4.83897940 6.12373350 4.45958710
3.38640730 1.06620530 6.60566720
2.23902350 2.04947300 4.63589250
6.61991680 2.82935260 3.19722820
7.08152250 2.94309480 5.61041860
1.43820420 5.43840470 6.96614070
3.75561640 5.82533940 7.56340060
3.92266730 8.17376700 5.19606680
4.70493030 6.56911430 3.04414590
5.79939330 7.03797550 5.16463480
3.25973640 7.82542380 5.07414130
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3706562E+03 (-0.1434499E+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 = 1135.52692988
-Hartree energ DENC = -2927.24277914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40266490
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01789870
eigenvalues EBANDS = -270.73751880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.65621614 eV
energy without entropy = 370.67411483 energy(sigma->0) = 370.66218237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3673469E+03 (-0.3554426E+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 = 1135.52692988
-Hartree energ DENC = -2927.24277914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40266490
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00508509
eigenvalues EBANDS = -638.10739737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30932136 eV
energy without entropy = 3.30423626 energy(sigma->0) = 3.30762632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9928615E+02 (-0.9894422E+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 = 1135.52692988
-Hartree energ DENC = -2927.24277914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40266490
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598794
eigenvalues EBANDS = -737.40444936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97682779 eV
energy without entropy = -95.99281573 energy(sigma->0) = -95.98215710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529552E+01 (-0.4517548E+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 = 1135.52692988
-Hartree energ DENC = -2927.24277914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40266490
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02306780
eigenvalues EBANDS = -741.94108138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50637994 eV
energy without entropy = -100.52944774 energy(sigma->0) = -100.51406921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8932254E-01 (-0.8928125E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6918609 magnetization
Broyden mixing:
rms(total) = 0.22535E+01 rms(broyden)= 0.22526E+01
rms(prec ) = 0.27547E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -2927.24277914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40266490
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02272806
eigenvalues EBANDS = -742.03006418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59570248 eV
energy without entropy = -100.61843055 energy(sigma->0) = -100.60327850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8544057E+01 (-0.3058903E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1250364 magnetization
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11776E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3028.58133939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12587200
PAW double counting = 3135.13317424 -3073.50044683
entropy T*S EENTRO = 0.01896668
eigenvalues EBANDS = -637.40995302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05164523 eV
energy without entropy = -92.07061192 energy(sigma->0) = -92.05796746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8305704E+00 (-0.1722581E+00)
number of electron 49.9999936 magnetization
augmentation part 2.0367559 magnetization
Broyden mixing:
rms(total) = 0.48027E+00 rms(broyden)= 0.48020E+00
rms(prec ) = 0.58533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1225 1.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3055.14008783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24573047
PAW double counting = 4816.24553505 -4754.73095892
entropy T*S EENTRO = 0.01607007
eigenvalues EBANDS = -612.01944476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22107484 eV
energy without entropy = -91.23714491 energy(sigma->0) = -91.22643153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3777041E+00 (-0.5587388E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0587034 magnetization
Broyden mixing:
rms(total) = 0.16444E+00 rms(broyden)= 0.16443E+00
rms(prec ) = 0.22531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1831 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3070.73396006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50036371
PAW double counting = 5555.87355507 -5494.36102274
entropy T*S EENTRO = 0.01408807
eigenvalues EBANDS = -597.29847585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84337073 eV
energy without entropy = -90.85745880 energy(sigma->0) = -90.84806675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8758496E-01 (-0.1261457E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0594527 magnetization
Broyden mixing:
rms(total) = 0.42180E-01 rms(broyden)= 0.42156E-01
rms(prec ) = 0.86858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.3890 1.0905 1.0905 1.5665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3086.99466555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50585997
PAW double counting = 5847.57338261 -5786.11800687
entropy T*S EENTRO = 0.01362639
eigenvalues EBANDS = -581.89806340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75578577 eV
energy without entropy = -90.76941216 energy(sigma->0) = -90.76032790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1031570E-01 (-0.3739940E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0507713 magnetization
Broyden mixing:
rms(total) = 0.28562E-01 rms(broyden)= 0.28552E-01
rms(prec ) = 0.54053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.5041 2.5041 0.9476 1.1438 1.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3096.15884931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86442606
PAW double counting = 5864.25622369 -5802.81211382
entropy T*S EENTRO = 0.01379147
eigenvalues EBANDS = -573.07102924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74547007 eV
energy without entropy = -90.75926154 energy(sigma->0) = -90.75006723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.4043390E-02 (-0.9160510E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0563588 magnetization
Broyden mixing:
rms(total) = 0.14254E-01 rms(broyden)= 0.14247E-01
rms(prec ) = 0.30149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
2.6897 1.8926 1.8012 0.9631 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3098.74918135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82533288
PAW double counting = 5783.77590348 -5722.29003918
entropy T*S EENTRO = 0.01383636
eigenvalues EBANDS = -570.48744672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74951346 eV
energy without entropy = -90.76334982 energy(sigma->0) = -90.75412558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2871250E-02 (-0.2141133E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0553212 magnetization
Broyden mixing:
rms(total) = 0.84709E-02 rms(broyden)= 0.84701E-02
rms(prec ) = 0.18945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7545
3.5164 2.5029 2.0516 1.1274 1.1274 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3101.41059454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91806812
PAW double counting = 5804.69680411 -5743.21034247
entropy T*S EENTRO = 0.01371188
eigenvalues EBANDS = -567.92211289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75238471 eV
energy without entropy = -90.76609659 energy(sigma->0) = -90.75695534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3794523E-02 (-0.1317125E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0554217 magnetization
Broyden mixing:
rms(total) = 0.60662E-02 rms(broyden)= 0.60651E-02
rms(prec ) = 0.10822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
3.5963 2.3535 2.3535 0.9366 1.1730 1.1730 1.2407 1.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.09822782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92299170
PAW double counting = 5795.63275117 -5734.13886887
entropy T*S EENTRO = 0.01371361
eigenvalues EBANDS = -566.25062011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75617924 eV
energy without entropy = -90.76989285 energy(sigma->0) = -90.76075044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4009129E-02 (-0.1400242E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0542118 magnetization
Broyden mixing:
rms(total) = 0.50302E-02 rms(broyden)= 0.50263E-02
rms(prec ) = 0.76946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
5.2598 2.6681 2.2800 1.5015 1.1174 1.1174 0.9934 0.9934 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.94078846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93696697
PAW double counting = 5804.20102844 -5742.71173163
entropy T*S EENTRO = 0.01388491
eigenvalues EBANDS = -565.42162967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76018837 eV
energy without entropy = -90.77407327 energy(sigma->0) = -90.76481667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1140031E-02 (-0.2634978E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0539198 magnetization
Broyden mixing:
rms(total) = 0.42487E-02 rms(broyden)= 0.42482E-02
rms(prec ) = 0.59902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
5.7050 2.7174 2.3334 1.7113 1.1040 1.1040 0.9397 0.9397 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3104.13098377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93840824
PAW double counting = 5806.25089905 -5744.76189742
entropy T*S EENTRO = 0.01383689
eigenvalues EBANDS = -565.23367246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76132840 eV
energy without entropy = -90.77516529 energy(sigma->0) = -90.76594069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1234069E-02 (-0.4525395E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0543395 magnetization
Broyden mixing:
rms(total) = 0.20890E-02 rms(broyden)= 0.20856E-02
rms(prec ) = 0.31567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9769
6.7718 3.1272 2.5613 1.9773 1.1513 1.1513 1.1518 0.9832 0.9019 0.9843
0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3104.10693277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93322553
PAW double counting = 5804.70197233 -5743.21212711
entropy T*S EENTRO = 0.01376844
eigenvalues EBANDS = -565.25454998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76256247 eV
energy without entropy = -90.77633091 energy(sigma->0) = -90.76715195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8095637E-03 (-0.1188393E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0547719 magnetization
Broyden mixing:
rms(total) = 0.14434E-02 rms(broyden)= 0.14427E-02
rms(prec ) = 0.19448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
7.0957 3.4678 2.5581 2.2155 1.5657 1.1386 1.1386 0.9193 1.0288 1.0288
0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3104.02730518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92669704
PAW double counting = 5802.89859585 -5741.40803670
entropy T*S EENTRO = 0.01379126
eigenvalues EBANDS = -565.32919538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76337203 eV
energy without entropy = -90.77716329 energy(sigma->0) = -90.76796912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3248895E-03 (-0.3819958E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0548119 magnetization
Broyden mixing:
rms(total) = 0.90866E-03 rms(broyden)= 0.90847E-03
rms(prec ) = 0.11717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0471
7.3861 4.1231 2.6058 2.5001 1.7985 0.9904 0.9904 1.1464 1.1464 1.0430
1.0430 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.98617758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92436808
PAW double counting = 5801.85293461 -5740.36193144
entropy T*S EENTRO = 0.01379675
eigenvalues EBANDS = -565.36876840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76369692 eV
energy without entropy = -90.77749366 energy(sigma->0) = -90.76829583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1135501E-03 (-0.1612980E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0546531 magnetization
Broyden mixing:
rms(total) = 0.28863E-03 rms(broyden)= 0.28826E-03
rms(prec ) = 0.40611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.5678 4.1791 2.6108 2.4455 1.8324 0.9865 0.9865 1.1618 1.1618 1.1115
1.1115 1.0001 1.0001 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.98216404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92474985
PAW double counting = 5802.38345294 -5740.89270161
entropy T*S EENTRO = 0.01380686
eigenvalues EBANDS = -565.37303555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76381047 eV
energy without entropy = -90.77761733 energy(sigma->0) = -90.76841276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2897991E-04 (-0.5785996E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0546041 magnetization
Broyden mixing:
rms(total) = 0.20507E-03 rms(broyden)= 0.20487E-03
rms(prec ) = 0.28553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0581
7.7935 4.7616 2.6610 2.6610 2.0692 1.7714 0.9937 0.9937 1.1447 1.1447
1.0617 1.0617 0.9354 0.9354 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.99132510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92538565
PAW double counting = 5802.74215715 -5741.25154269
entropy T*S EENTRO = 0.01380679
eigenvalues EBANDS = -565.36440233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76383945 eV
energy without entropy = -90.77764624 energy(sigma->0) = -90.76844171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2456143E-04 (-0.3828588E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0545706 magnetization
Broyden mixing:
rms(total) = 0.25667E-03 rms(broyden)= 0.25662E-03
rms(prec ) = 0.32391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
7.9355 4.8494 2.8499 2.7227 2.0069 1.9036 1.1325 1.1325 0.9963 0.9963
0.9054 0.9054 1.0451 1.0451 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.99783435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92573920
PAW double counting = 5802.77589939 -5741.28541101
entropy T*S EENTRO = 0.01380598
eigenvalues EBANDS = -565.35814431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76386401 eV
energy without entropy = -90.77766999 energy(sigma->0) = -90.76846600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3478262E-05 (-0.7481225E-07)
number of electron 49.9999936 magnetization
augmentation part 2.0545706 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.52692988
-Hartree energ DENC = -3103.99687459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92566530
PAW double counting = 5802.72049122 -5741.22997191
entropy T*S EENTRO = 0.01380452
eigenvalues EBANDS = -565.35906311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76386749 eV
energy without entropy = -90.77767201 energy(sigma->0) = -90.76846899
--------------------------------------------------------------------------------------------------------
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 -79.6295 2 -79.6297 3 -79.7077 4 -79.6640 5 -93.1028
6 -93.0384 7 -93.2250 8 -93.2901 9 -39.5674 10 -39.5834
11 -39.6532 12 -39.5935 13 -39.8310 14 -39.7328 15 -40.6877
16 -39.7460 17 -39.6789 18 -40.8234
E-fermi : -5.6426 XC(G=0): -2.5649 alpha+bet : -1.5350
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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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-16.749 20.551 0.053 0.028 -0.006 -0.067 -0.035 0.007
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-0.022 0.028 0.009 -10.232 0.055 -0.011 12.637 -0.074
0.005 -0.006 -0.041 0.055 -10.338 0.055 -0.074 12.779
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0.027 -0.035 -0.011 12.637 -0.074 0.015 -15.526 0.099
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total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.146 0.076 -0.017 0.059 0.031 -0.007
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0.146 0.136 2.272 -0.028 0.088 0.283 -0.014 0.057
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-0.007 -0.003 0.057 -0.074 0.419 0.016 -0.021 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 326.64870 1289.91786 -481.04176 -91.42563 -81.13997 -634.11814
Hartree 982.12200 1725.81897 396.04496 -64.47172 -61.21058 -420.49907
E(xc) -204.35451 -203.84965 -205.04581 -0.07096 0.01693 -0.48246
Local -1881.27351 -3574.58555 -509.55459 155.16366 142.24561 1037.47884
n-local 14.92851 13.51812 15.59585 0.57022 -0.54234 -0.16499
augment 7.29877 7.07251 7.99814 -0.02417 0.05427 0.63029
Kinetic 741.83238 735.22854 764.74451 -1.33298 0.91138 18.15808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2645872 0.6538468 -3.7256515 -1.5915836 0.3352932 1.0025561
in kB -8.4348023 1.0475785 -5.9691544 -2.5499991 0.5371992 1.6062726
external PRESSURE = -4.4521260 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.192E+03 0.715E+02 0.473E+02 -.209E+03 -.804E+02 -.189E+01 0.172E+02 0.890E+01 0.106E-03 -.472E-03 -.591E-04
-.171E+03 -.605E+02 0.685E+02 0.180E+03 0.649E+02 -.684E+02 -.983E+01 -.468E+01 -.209E+00 0.228E-03 0.402E-03 -.445E-04
0.101E+03 0.679E+02 -.183E+03 -.103E+03 -.739E+02 0.201E+03 0.184E+01 0.608E+01 -.181E+02 -.221E-03 -.255E-03 0.121E-02
0.149E+03 -.118E+03 0.832E+02 -.167E+03 0.122E+03 -.101E+03 0.184E+02 -.400E+01 0.174E+02 0.292E-03 0.163E-03 0.164E-03
0.107E+03 0.147E+03 -.827E+01 -.108E+03 -.150E+03 0.845E+01 0.197E+01 0.296E+01 -.246E+00 -.920E-04 0.832E-03 0.790E-03
-.172E+03 0.787E+02 0.475E+02 0.175E+03 -.791E+02 -.481E+02 -.307E+01 0.396E+00 0.612E+00 -.165E-03 0.206E-03 0.200E-04
0.969E+02 -.912E+02 -.142E+03 -.968E+02 0.930E+02 0.145E+03 0.716E-02 -.200E+01 -.312E+01 0.816E-04 -.133E-02 0.615E-03
-.524E+02 -.158E+03 0.746E+02 0.571E+02 0.159E+03 -.774E+02 -.499E+01 -.151E+01 0.277E+01 0.565E-03 -.771E-04 -.124E-03
0.750E+01 0.412E+02 -.314E+02 -.742E+01 -.437E+02 0.335E+02 -.167E+00 0.246E+01 -.205E+01 -.217E-04 -.127E-04 0.802E-04
0.419E+02 0.200E+02 0.300E+02 -.440E+02 -.203E+02 -.320E+02 0.223E+01 0.347E+00 0.214E+01 -.424E-04 -.624E-05 0.154E-04
-.299E+02 0.172E+02 0.445E+02 0.311E+02 -.181E+02 -.476E+02 -.118E+01 0.675E+00 0.294E+01 0.380E-04 -.190E-04 -.779E-04
-.445E+02 0.139E+02 -.276E+02 0.467E+02 -.144E+02 0.299E+02 -.214E+01 0.460E+00 -.232E+01 0.417E-04 0.407E-05 0.477E-04
0.469E+02 -.154E+02 -.231E+02 -.498E+02 0.160E+02 0.237E+02 0.299E+01 -.499E+00 -.910E+00 -.730E-05 -.686E-04 0.970E-04
-.149E+02 -.259E+02 -.478E+02 0.170E+02 0.272E+02 0.501E+02 -.191E+01 -.140E+01 -.213E+01 0.123E-04 -.221E-04 0.901E-04
-.135E+02 -.347E+02 -.516E+01 0.175E+02 0.375E+02 0.603E+01 -.427E+01 -.239E+01 -.886E+00 0.161E-04 0.735E-04 0.118E-04
-.174E+01 -.248E+02 0.500E+02 0.124E+01 0.257E+02 -.529E+02 0.215E+00 -.939E+00 0.304E+01 0.526E-04 0.565E-04 -.652E-04
-.358E+02 -.375E+02 -.139E+02 0.374E+02 0.394E+02 0.155E+02 -.211E+01 -.181E+01 -.137E+01 -.438E-05 0.311E-04 -.122E-04
0.304E+02 -.253E+02 0.480E+01 -.348E+02 0.235E+02 -.555E+01 0.447E+01 0.227E+01 0.744E+00 0.372E-04 0.116E-03 0.204E-04
-----------------------------------------------------------------------------------------------
-.590E+00 -.136E+02 -.722E+01 -.711E-13 0.163E-12 -.595E-13 0.596E+00 0.136E+02 0.723E+01 0.917E-03 -.381E-03 0.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75801 2.24401 4.86084 -0.048134 0.098795 -0.029766
5.69388 4.73817 4.50067 0.115966 -0.203776 -0.030612
3.04928 3.54527 6.58200 0.066656 0.108466 -0.006345
3.29412 5.76553 5.07976 0.696147 -0.099445 -0.016257
3.32017 2.20931 5.66253 -0.007818 -0.231354 -0.065410
6.08320 3.15933 4.53367 -0.070412 -0.042804 0.069659
2.85581 5.18167 6.57378 0.124928 -0.236929 -0.108770
4.83898 6.12373 4.45959 -0.230556 -0.301414 0.008347
3.38641 1.06621 6.60567 -0.086507 -0.058406 0.010428
2.23902 2.04947 4.63589 0.100346 0.060166 0.153299
6.61992 2.82935 3.19723 0.023887 -0.226258 -0.122043
7.08152 2.94309 5.61042 0.083056 -0.023973 0.032358
1.43820 5.43840 6.96614 0.065455 0.133361 -0.358398
3.75562 5.82534 7.56340 0.108682 -0.080472 0.145455
3.92267 8.17377 5.19607 -0.248122 0.478069 -0.017642
4.70493 6.56911 3.04415 -0.282374 0.017099 0.130890
5.79939 7.03798 5.16463 -0.566775 0.066434 0.206554
3.25974 7.82542 5.07414 0.155575 0.542441 -0.001748
-----------------------------------------------------------------------------------
total drift: 0.006434 -0.023660 0.013130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7638674887 eV
energy without entropy= -90.7776720067 energy(sigma->0) = -90.76846899
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.214
2 1.232 2.997 0.004 4.233
3 1.236 2.971 0.005 4.212
4 1.243 2.937 0.006 4.186
5 0.671 0.951 0.304 1.927
6 0.673 0.965 0.316 1.953
7 0.673 0.952 0.296 1.921
8 0.671 0.931 0.290 1.892
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.68 1.23 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.350
User time (sec): 158.474
System time (sec): 0.876
Elapsed time (sec): 159.556
Maximum memory used (kb): 893848.
Average memory used (kb): N/A
Minor page faults: 155774
Major page faults: 0
Voluntary context switches: 3428