./iterations/neb0_image09_iter98_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 01:02:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.65
3 0.328 0.354 0.676- 5 1.65 7 1.65
4 0.369 0.584 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.297 0.515 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.340 0.102 0.680- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.880 0.414- 18 0.76
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 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)
0.472155400 0.213684440 0.494742450
0.561119850 0.452229350 0.400864780
0.328015510 0.353894520 0.676141450
0.368906520 0.584192030 0.538987560
0.335471390 0.216288160 0.586205900
0.603122440 0.299386910 0.444935150
0.296520010 0.515363550 0.670141810
0.506952130 0.599156930 0.450796660
0.339556430 0.101744150 0.680471950
0.218189620 0.209775390 0.494547470
0.659091430 0.232401310 0.325047440
0.701989390 0.305997960 0.556425360
0.150213170 0.538079110 0.656512850
0.351367400 0.575486780 0.794560830
0.323285680 0.880250900 0.413969490
0.476520810 0.678829060 0.329613710
0.611731170 0.663683470 0.535019650
0.305877830 0.852073920 0.482073440
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)
0.47215540 0.21368444 0.49474245
0.56111985 0.45222935 0.40086478
0.32801551 0.35389452 0.67614145
0.36890652 0.58419203 0.53898756
0.33547139 0.21628816 0.58620590
0.60312244 0.29938691 0.44493515
0.29652001 0.51536355 0.67014181
0.50695213 0.59915693 0.45079666
0.33955643 0.10174415 0.68047195
0.21818962 0.20977539 0.49454747
0.65909143 0.23240131 0.32504744
0.70198939 0.30599796 0.55642536
0.15021317 0.53807911 0.65651285
0.35136740 0.57548678 0.79456083
0.32328568 0.88025090 0.41396949
0.47652081 0.67882906 0.32961371
0.61173117 0.66368347 0.53501965
0.30587783 0.85207392 0.48207344
position of ions in cartesian coordinates (Angst):
4.72155400 2.13684440 4.94742450
5.61119850 4.52229350 4.00864780
3.28015510 3.53894520 6.76141450
3.68906520 5.84192030 5.38987560
3.35471390 2.16288160 5.86205900
6.03122440 2.99386910 4.44935150
2.96520010 5.15363550 6.70141810
5.06952130 5.99156930 4.50796660
3.39556430 1.01744150 6.80471950
2.18189620 2.09775390 4.94547470
6.59091430 2.32401310 3.25047440
7.01989390 3.05997960 5.56425360
1.50213170 5.38079110 6.56512850
3.51367400 5.75486780 7.94560830
3.23285680 8.80250900 4.13969490
4.76520810 6.78829060 3.29613710
6.11731170 6.63683470 5.35019650
3.05877830 8.52073920 4.82073440
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743450E+03 (-0.1427904E+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 = 1074.54555331
-Hartree energ DENC = -2866.39546924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06525185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773084
eigenvalues EBANDS = -266.61290159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.34498315 eV
energy without entropy = 374.32725231 energy(sigma->0) = 374.33907287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718838E+03 (-0.3595298E+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 = 1074.54555331
-Hartree energ DENC = -2866.39546924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06525185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00446961
eigenvalues EBANDS = -638.48343778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46118573 eV
energy without entropy = 2.45671612 energy(sigma->0) = 2.45969586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9913284E+02 (-0.9879492E+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 = 1074.54555331
-Hartree energ DENC = -2866.39546924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06525185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01436158
eigenvalues EBANDS = -737.62616501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67164953 eV
energy without entropy = -96.68601111 energy(sigma->0) = -96.67643672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538435E+01 (-0.4529027E+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 = 1074.54555331
-Hartree energ DENC = -2866.39546924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06525185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844385
eigenvalues EBANDS = -742.16868185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21008409 eV
energy without entropy = -101.22852795 energy(sigma->0) = -101.21623204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9001622E-01 (-0.8997669E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6971099 magnetization
Broyden mixing:
rms(total) = 0.22647E+01 rms(broyden)= 0.22638E+01
rms(prec ) = 0.27679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -2866.39546924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06525185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01812703
eigenvalues EBANDS = -742.25838124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30010031 eV
energy without entropy = -101.31822734 energy(sigma->0) = -101.30614265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8636031E+01 (-0.3084533E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1286917 magnetization
Broyden mixing:
rms(total) = 0.11883E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -2968.21884949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88755775
PAW double counting = 3151.33988930 -3089.72642728
entropy T*S EENTRO = 0.01690569
eigenvalues EBANDS = -637.14384998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66406951 eV
energy without entropy = -92.68097521 energy(sigma->0) = -92.66970474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8629117E+00 (-0.1705681E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0428675 magnetization
Broyden mixing:
rms(total) = 0.47955E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.58366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1138 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -2994.49404597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05599967
PAW double counting = 4859.71844804 -4798.22779517
entropy T*S EENTRO = 0.01504815
eigenvalues EBANDS = -612.04951700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80115777 eV
energy without entropy = -91.81620592 energy(sigma->0) = -91.80617382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3767221E+00 (-0.5474236E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0620448 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1927 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3010.15156286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35771070
PAW double counting = 5627.76087158 -5566.28035706
entropy T*S EENTRO = 0.01391081
eigenvalues EBANDS = -597.30571333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42443566 eV
energy without entropy = -91.43834647 energy(sigma->0) = -91.42907260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8234770E-01 (-0.1303361E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0640341 magnetization
Broyden mixing:
rms(total) = 0.42346E-01 rms(broyden)= 0.42324E-01
rms(prec ) = 0.85900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.4427 1.0958 1.0958 1.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3025.96468291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36010155
PAW double counting = 5926.30080207 -5864.87349459
entropy T*S EENTRO = 0.01386192
eigenvalues EBANDS = -582.35938051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34208796 eV
energy without entropy = -91.35594988 energy(sigma->0) = -91.34670860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8978048E-02 (-0.4511805E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0535034 magnetization
Broyden mixing:
rms(total) = 0.30184E-01 rms(broyden)= 0.30172E-01
rms(prec ) = 0.53393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.4929 2.4929 0.9538 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3035.92311444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75015854
PAW double counting = 5939.63639623 -5878.22374813
entropy T*S EENTRO = 0.01416312
eigenvalues EBANDS = -572.76766974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33310992 eV
energy without entropy = -91.34727304 energy(sigma->0) = -91.33783096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4544928E-02 (-0.1298286E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0609113 magnetization
Broyden mixing:
rms(total) = 0.14731E-01 rms(broyden)= 0.14723E-01
rms(prec ) = 0.30150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6653
2.8072 1.9577 1.9577 0.9525 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3037.17719815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65334456
PAW double counting = 5856.06424734 -5794.60366863
entropy T*S EENTRO = 0.01410940
eigenvalues EBANDS = -571.46919387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33765485 eV
energy without entropy = -91.35176424 energy(sigma->0) = -91.34235798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2908274E-02 (-0.2933356E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0610000 magnetization
Broyden mixing:
rms(total) = 0.10895E-01 rms(broyden)= 0.10895E-01
rms(prec ) = 0.19224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
3.6027 2.5435 2.0093 0.9932 0.9932 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3040.22920089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75712331
PAW double counting = 5876.07563904 -5814.61326477
entropy T*S EENTRO = 0.01405896
eigenvalues EBANDS = -568.52562327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34056312 eV
energy without entropy = -91.35462208 energy(sigma->0) = -91.34524944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3747307E-02 (-0.1398192E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0587306 magnetization
Broyden mixing:
rms(total) = 0.44870E-02 rms(broyden)= 0.44839E-02
rms(prec ) = 0.89999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
4.2468 2.5008 2.2307 1.4297 0.9515 1.0807 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3041.81463475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77076821
PAW double counting = 5875.64793233 -5814.18603787
entropy T*S EENTRO = 0.01410316
eigenvalues EBANDS = -566.95714600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34431043 eV
energy without entropy = -91.35841358 energy(sigma->0) = -91.34901148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3455261E-02 (-0.6982362E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0581888 magnetization
Broyden mixing:
rms(total) = 0.34961E-02 rms(broyden)= 0.34936E-02
rms(prec ) = 0.57007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
5.4137 2.6515 2.3303 1.5054 0.9126 1.0671 1.0671 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.45824763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77857817
PAW double counting = 5882.24720389 -5820.78653995
entropy T*S EENTRO = 0.01415584
eigenvalues EBANDS = -566.32362051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34776569 eV
energy without entropy = -91.36192152 energy(sigma->0) = -91.35248430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1280969E-02 (-0.1322388E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0577893 magnetization
Broyden mixing:
rms(total) = 0.34292E-02 rms(broyden)= 0.34288E-02
rms(prec ) = 0.48796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
6.1181 2.7668 2.3547 1.8994 1.1897 1.1897 0.9464 0.9464 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.64910021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78268852
PAW double counting = 5883.68461077 -5822.22525705
entropy T*S EENTRO = 0.01413332
eigenvalues EBANDS = -566.13682650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34904666 eV
energy without entropy = -91.36317997 energy(sigma->0) = -91.35375776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1432906E-02 (-0.3496248E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0588995 magnetization
Broyden mixing:
rms(total) = 0.18191E-02 rms(broyden)= 0.18164E-02
rms(prec ) = 0.26196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
6.9041 3.2320 2.5475 1.9551 1.2778 1.1571 1.1571 0.9547 0.9547 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.50231969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76894122
PAW double counting = 5877.31007092 -5815.84830219
entropy T*S EENTRO = 0.01410067
eigenvalues EBANDS = -566.27367500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35047956 eV
energy without entropy = -91.36458023 energy(sigma->0) = -91.35517979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3803944E-03 (-0.5647542E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0589445 magnetization
Broyden mixing:
rms(total) = 0.12532E-02 rms(broyden)= 0.12529E-02
rms(prec ) = 0.16537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.0173 3.3477 2.5606 2.2733 1.5287 1.0658 1.0658 1.1084 1.1084 0.9183
0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.50462633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76845718
PAW double counting = 5877.92608677 -5816.46466801
entropy T*S EENTRO = 0.01412060
eigenvalues EBANDS = -566.27093466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35085996 eV
energy without entropy = -91.36498056 energy(sigma->0) = -91.35556682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2581578E-03 (-0.4844408E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0589177 magnetization
Broyden mixing:
rms(total) = 0.11387E-02 rms(broyden)= 0.11382E-02
rms(prec ) = 0.14092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0329
7.2930 4.0806 2.5821 2.4199 1.7966 1.1615 1.1615 1.0858 1.0858 0.9265
0.9265 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.45727227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76593700
PAW double counting = 5877.13660642 -5815.67494207
entropy T*S EENTRO = 0.01412912
eigenvalues EBANDS = -566.31628081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35111812 eV
energy without entropy = -91.36524723 energy(sigma->0) = -91.35582782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7055591E-04 (-0.1076392E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0587086 magnetization
Broyden mixing:
rms(total) = 0.52323E-03 rms(broyden)= 0.52300E-03
rms(prec ) = 0.68532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.5804 4.3034 2.7330 2.3891 1.8767 1.0353 1.0353 1.1358 1.1358 1.0926
1.0926 0.9421 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.48043607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76776904
PAW double counting = 5878.48506199 -5817.02398086
entropy T*S EENTRO = 0.01412722
eigenvalues EBANDS = -566.29443451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35118867 eV
energy without entropy = -91.36531589 energy(sigma->0) = -91.35589775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3114231E-04 (-0.8734589E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0586050 magnetization
Broyden mixing:
rms(total) = 0.17907E-03 rms(broyden)= 0.17839E-03
rms(prec ) = 0.26324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
7.7832 4.5344 2.6762 2.6762 1.7282 1.7282 1.0119 1.0119 1.1351 1.1351
1.1118 1.1118 0.9075 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.48498116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76827806
PAW double counting = 5878.58636218 -5817.12531918
entropy T*S EENTRO = 0.01412002
eigenvalues EBANDS = -566.29038424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35121981 eV
energy without entropy = -91.36533984 energy(sigma->0) = -91.35592649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2162749E-04 (-0.4324816E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0586250 magnetization
Broyden mixing:
rms(total) = 0.28654E-03 rms(broyden)= 0.28647E-03
rms(prec ) = 0.36137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
7.8926 4.7906 2.7581 2.7581 1.9574 1.8405 1.0063 1.0063 1.1362 1.1362
1.0827 1.0827 0.9232 0.9232 0.8808 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.47739967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76789846
PAW double counting = 5878.55569454 -5817.09458437
entropy T*S EENTRO = 0.01411897
eigenvalues EBANDS = -566.29767387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35124144 eV
energy without entropy = -91.36536041 energy(sigma->0) = -91.35594776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4700756E-05 (-0.7766944E-07)
number of electron 50.0000001 magnetization
augmentation part 2.0586250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.54555331
-Hartree energ DENC = -3042.47897561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76799110
PAW double counting = 5878.61233483 -5817.15122468
entropy T*S EENTRO = 0.01412035
eigenvalues EBANDS = -566.29619663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35124614 eV
energy without entropy = -91.36536649 energy(sigma->0) = -91.35595292
--------------------------------------------------------------------------------------------------------
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 -79.6825 2 -79.6914 3 -79.7499 4 -79.7248 5 -93.1501
6 -93.1230 7 -93.1889 8 -93.1279 9 -39.6970 10 -39.6688
11 -39.6802 12 -39.6290 13 -39.7341 14 -39.7195 15 -40.3501
16 -39.6857 17 -39.6358 18 -40.3595
E-fermi : -5.7217 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7932 2.00000
3 -23.7791 2.00000
4 -23.2387 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.760 20.566 0.053 0.025 -0.003 -0.067 -0.032 0.004
-0.042 0.053 -10.247 0.013 -0.037 12.658 -0.017 0.049
-0.020 0.025 0.013 -10.254 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.341 0.049 -0.087 12.783
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0.025 -0.032 -0.017 12.666 -0.087 0.023 -15.566 0.118
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.147 0.068 -0.008 0.059 0.028 -0.003
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0.147 0.137 2.264 -0.029 0.073 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 80.16209 1247.90264 -253.52129 -74.52689 -61.97961 -728.39525
Hartree 789.08109 1698.04116 555.35567 -55.40088 -40.99329 -471.57325
E(xc) -204.57262 -203.98483 -204.64814 -0.04394 -0.10190 -0.64335
Local -1449.93113 -3506.12848 -886.95547 129.15666 99.28476 1175.21213
n-local 15.26989 14.48528 14.94186 -0.06381 0.20282 0.76921
augment 7.61440 6.96172 7.87658 0.04370 0.07586 0.78867
Kinetic 751.75545 732.49352 756.02611 0.68127 3.69183 23.86836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0877681 -2.6959283 -3.3916328 -0.1538977 0.1804722 0.0265118
in kB -4.9471520 -4.3193551 -5.4339972 -0.2465714 0.2891484 0.0424766
external PRESSURE = -4.9001681 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.188E+03 0.582E+02 0.364E+02 -.205E+03 -.664E+02 -.102E+01 0.172E+02 0.819E+01 0.481E-04 0.334E-03 0.293E-03
-.119E+03 -.409E+02 0.167E+03 0.121E+03 0.419E+02 -.186E+03 -.240E+01 -.107E+01 0.188E+02 0.252E-03 0.224E-03 -.725E-03
0.720E+02 0.538E+02 -.190E+03 -.672E+02 -.585E+02 0.209E+03 -.478E+01 0.480E+01 -.188E+02 0.930E-05 -.462E-04 0.764E-03
0.954E+02 -.156E+03 0.196E+02 -.108E+03 0.166E+03 -.279E+02 0.130E+02 -.104E+02 0.844E+01 -.616E-04 0.196E-03 0.426E-04
0.113E+03 0.141E+03 -.243E+02 -.116E+03 -.143E+03 0.243E+02 0.256E+01 0.223E+01 -.944E-01 -.996E-03 0.476E-03 0.109E-02
-.168E+03 0.768E+02 0.406E+02 0.171E+03 -.779E+02 -.405E+02 -.337E+01 0.113E+01 -.109E+00 0.759E-03 0.127E-02 -.568E-03
0.111E+03 -.889E+02 -.129E+03 -.112E+03 0.906E+02 0.131E+03 0.184E+01 -.162E+01 -.239E+01 0.216E-03 -.416E-03 -.867E-05
-.794E+02 -.152E+03 0.583E+02 0.813E+02 0.155E+03 -.589E+02 -.187E+01 -.296E+01 0.598E+00 0.265E-04 -.548E-03 -.138E-03
0.825E+01 0.403E+02 -.324E+02 -.816E+01 -.428E+02 0.345E+02 -.946E-01 0.248E+01 -.205E+01 -.750E-04 -.552E-04 0.958E-04
0.458E+02 0.166E+02 0.252E+02 -.483E+02 -.168E+02 -.271E+02 0.248E+01 0.149E+00 0.195E+01 -.111E-03 0.501E-05 0.319E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.825E-04 0.199E-04 -.110E-03
-.458E+02 0.731E+01 -.282E+02 0.479E+02 -.718E+01 0.306E+02 -.208E+01 -.130E+00 -.234E+01 0.957E-04 0.680E-04 0.441E-04
0.513E+02 -.145E+02 -.860E+01 -.545E+02 0.150E+02 0.830E+01 0.314E+01 -.491E+00 0.296E+00 -.337E-04 -.139E-04 0.479E-04
-.516E+01 -.248E+02 -.484E+02 0.634E+01 0.260E+02 0.511E+02 -.118E+01 -.129E+01 -.267E+01 0.154E-04 0.149E-04 0.546E-04
0.505E+01 -.127E+02 0.283E+02 -.398E+01 0.145E+02 -.326E+02 -.113E+01 -.183E+01 0.447E+01 0.292E-04 -.158E-04 0.294E-04
0.789E+00 -.322E+02 0.428E+02 -.147E+01 0.339E+02 -.454E+02 0.665E+00 -.174E+01 0.265E+01 0.254E-04 0.203E-04 -.534E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.333E+02 0.210E+02 -.221E+01 -.137E+01 -.177E+01 -.317E-05 0.981E-07 0.557E-05
0.164E+02 -.345E+01 -.125E+02 -.175E+02 0.169E+01 0.168E+02 0.116E+01 0.187E+01 -.446E+01 0.400E-04 0.306E-05 0.978E-05
-----------------------------------------------------------------------------------------------
-.354E+01 -.839E+01 -.133E+02 -.355E-13 0.699E-13 0.711E-14 0.352E+01 0.836E+01 0.133E+02 0.319E-03 0.154E-02 0.909E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72155 2.13684 4.94742 -0.045463 0.007665 0.022504
5.61120 4.52229 4.00865 -0.011283 -0.050946 0.024756
3.28016 3.53895 6.76141 -0.025297 0.073880 0.020941
3.68907 5.84192 5.38988 -0.055426 -0.073128 0.089036
3.35471 2.16288 5.86206 0.049450 -0.050729 -0.058240
6.03122 2.99387 4.44935 0.017719 0.033046 -0.019208
2.96520 5.15364 6.70142 0.082023 0.035846 -0.111319
5.06952 5.99157 4.50797 0.052643 -0.007384 0.019890
3.39556 1.01744 6.80472 -0.002276 -0.011392 0.002436
2.18190 2.09775 4.94547 -0.000492 -0.007108 0.013148
6.59091 2.32401 3.25047 -0.006943 -0.026526 -0.004063
7.01989 3.05998 5.56425 -0.000410 0.007950 -0.005833
1.50213 5.38079 6.56513 0.002235 -0.001776 -0.002801
3.51367 5.75487 7.94561 -0.006164 -0.004953 0.011548
3.23286 8.80251 4.13969 -0.059563 -0.025661 0.192103
4.76521 6.78829 3.29614 -0.015815 -0.011696 -0.009283
6.11731 6.63683 5.35020 -0.002741 0.003177 0.006214
3.05878 8.52074 4.82073 0.027806 0.109734 -0.191827
-----------------------------------------------------------------------------------
total drift: -0.020715 -0.031897 -0.007926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3512461415 eV
energy without entropy= -91.3653664906 energy(sigma->0) = -91.35595292
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.934
7 0.673 0.954 0.303 1.929
8 0.673 0.956 0.305 1.934
9 0.152 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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.580
User time (sec): 157.760
System time (sec): 0.820
Elapsed time (sec): 158.734
Maximum memory used (kb): 880180.
Average memory used (kb): N/A
Minor page faults: 121873
Major page faults: 0
Voluntary context switches: 2167