./iterations/neb0_image08_iter20_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 2024.09.29 21:23:45
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 0.471 0.220 0.490- 6 1.65 5 1.65
2 0.556 0.457 0.397- 8 1.65 6 1.65
3 0.329 0.359 0.674- 7 1.64 5 1.65
4 0.364 0.593 0.543- 7 1.65 8 1.70
5 0.334 0.223 0.582- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.603 0.306 0.442- 11 1.49 12 1.50 1 1.65 2 1.65
7 0.294 0.520 0.673- 14 1.52 13 1.52 3 1.64 4 1.65
8 0.502 0.605 0.445- 16 1.47 17 1.48 2 1.65 4 1.70
9 0.338 0.107 0.676- 5 1.49
10 0.216 0.218 0.489- 5 1.50
11 0.662 0.231 0.326- 6 1.49
12 0.700 0.315 0.555- 6 1.50
13 0.142 0.526 0.678- 7 1.52
14 0.344 0.566 0.809- 7 1.52
15 0.330 0.846 0.413-
16 0.504 0.678 0.317- 8 1.47
17 0.602 0.671 0.532- 8 1.48
18 0.316 0.832 0.489-
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)
0.470931010 0.219744450 0.489947720
0.556029600 0.457199330 0.396821720
0.329171480 0.359245810 0.673575400
0.364368200 0.592580190 0.543254680
0.334331890 0.222623540 0.581963430
0.602891320 0.305685480 0.441745620
0.294281770 0.519556780 0.673264290
0.502498440 0.605365640 0.444884330
0.337757030 0.107133730 0.676042580
0.216409460 0.217902400 0.489417560
0.662096410 0.231465380 0.326327040
0.700157780 0.315089580 0.555341160
0.142319290 0.526404460 0.678389380
0.344380930 0.565678410 0.808781470
0.330175390 0.846068470 0.413170310
0.503866610 0.677688030 0.316676640
0.602330020 0.670694380 0.532486800
0.316089520 0.832391900 0.488967900
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)
0.47093101 0.21974445 0.48994772
0.55602960 0.45719933 0.39682172
0.32917148 0.35924581 0.67357540
0.36436820 0.59258019 0.54325468
0.33433189 0.22262354 0.58196343
0.60289132 0.30568548 0.44174562
0.29428177 0.51955678 0.67326429
0.50249844 0.60536564 0.44488433
0.33775703 0.10713373 0.67604258
0.21640946 0.21790240 0.48941756
0.66209641 0.23146538 0.32632704
0.70015778 0.31508958 0.55534116
0.14231929 0.52640446 0.67838938
0.34438093 0.56567841 0.80878147
0.33017539 0.84606847 0.41317031
0.50386661 0.67768803 0.31667664
0.60233002 0.67069438 0.53248680
0.31608952 0.83239190 0.48896790
position of ions in cartesian coordinates (Angst):
4.70931010 2.19744450 4.89947720
5.56029600 4.57199330 3.96821720
3.29171480 3.59245810 6.73575400
3.64368200 5.92580190 5.43254680
3.34331890 2.22623540 5.81963430
6.02891320 3.05685480 4.41745620
2.94281770 5.19556780 6.73264290
5.02498440 6.05365640 4.44884330
3.37757030 1.07133730 6.76042580
2.16409460 2.17902400 4.89417560
6.62096410 2.31465380 3.26327040
7.00157780 3.15089580 5.55341160
1.42319290 5.26404460 6.78389380
3.44380930 5.65678410 8.08781470
3.30175390 8.46068470 4.13170310
5.03866610 6.77688030 3.16676640
6.02330020 6.70694380 5.32486800
3.16089520 8.32391900 4.88967900
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4065 (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) : 0.3719911E+03 (-0.1426036E+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 = 1062.55635986
-Hartree energ DENC = -2858.38221141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91859286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00971130
eigenvalues EBANDS = -264.83618463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.99108597 eV
energy without entropy = 371.98137467 energy(sigma->0) = 371.98784887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3690785E+03 (-0.3569050E+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 = 1062.55635986
-Hartree energ DENC = -2858.38221141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91859286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00787103
eigenvalues EBANDS = -633.91283253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.91259780 eV
energy without entropy = 2.90472677 energy(sigma->0) = 2.90997413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9910264E+02 (-0.9876028E+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 = 1062.55635986
-Hartree energ DENC = -2858.38221141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91859286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01418303
eigenvalues EBANDS = -733.02178121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.19003887 eV
energy without entropy = -96.20422191 energy(sigma->0) = -96.19476655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4495535E+01 (-0.4483328E+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 = 1062.55635986
-Hartree energ DENC = -2858.38221141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91859286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01651483
eigenvalues EBANDS = -737.51964812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.68557399 eV
energy without entropy = -100.70208882 energy(sigma->0) = -100.69107893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9017069E-01 (-0.9012327E-01)
number of electron 50.0000056 magnetization
augmentation part 2.6946564 magnetization
Broyden mixing:
rms(total) = 0.22351E+01 rms(broyden)= 0.22342E+01
rms(prec ) = 0.27406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -2858.38221141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91859286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01628119
eigenvalues EBANDS = -737.60958517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.77574468 eV
energy without entropy = -100.79202587 energy(sigma->0) = -100.78117174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8566224E+01 (-0.3081546E+01)
number of electron 50.0000045 magnetization
augmentation part 2.1233363 magnetization
Broyden mixing:
rms(total) = 0.11658E+01 rms(broyden)= 0.11655E+01
rms(prec ) = 0.12971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
1.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -2959.40318490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67332109
PAW double counting = 3109.25571048 -3047.61172914
entropy T*S EENTRO = 0.01954724
eigenvalues EBANDS = -633.33469646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.20952066 eV
energy without entropy = -92.22906789 energy(sigma->0) = -92.21603640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8216799E+00 (-0.1677851E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0367517 magnetization
Broyden mixing:
rms(total) = 0.47661E+00 rms(broyden)= 0.47654E+00
rms(prec ) = 0.58104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
1.1213 1.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -2984.61310220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74858410
PAW double counting = 4735.55022867 -4674.01313708
entropy T*S EENTRO = 0.01770511
eigenvalues EBANDS = -609.26963038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38784073 eV
energy without entropy = -91.40554584 energy(sigma->0) = -91.39374243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3679925E+00 (-0.5600027E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0575612 magnetization
Broyden mixing:
rms(total) = 0.16464E+00 rms(broyden)= 0.16463E+00
rms(prec ) = 0.22430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.1733 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -2999.78893078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00742589
PAW double counting = 5456.69477157 -5395.15648246
entropy T*S EENTRO = 0.01581694
eigenvalues EBANDS = -594.98396043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01984822 eV
energy without entropy = -91.03566516 energy(sigma->0) = -91.02512053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8344109E-01 (-0.1283029E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0582344 magnetization
Broyden mixing:
rms(total) = 0.42998E-01 rms(broyden)= 0.42976E-01
rms(prec ) = 0.86105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.4057 1.0866 1.0866 1.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3015.60239113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00437861
PAW double counting = 5739.35045566 -5677.86804921
entropy T*S EENTRO = 0.01571650
eigenvalues EBANDS = -580.02802861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93640713 eV
energy without entropy = -90.95212363 energy(sigma->0) = -90.94164596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9398269E-02 (-0.3578127E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0497258 magnetization
Broyden mixing:
rms(total) = 0.28129E-01 rms(broyden)= 0.28119E-01
rms(prec ) = 0.53363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.4984 2.4984 0.9631 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3024.40962107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35800365
PAW double counting = 5758.76210941 -5697.29256887
entropy T*S EENTRO = 0.01623377
eigenvalues EBANDS = -571.55267680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92700886 eV
energy without entropy = -90.94324263 energy(sigma->0) = -90.93242012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4637569E-02 (-0.1126611E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0565399 magnetization
Broyden mixing:
rms(total) = 0.16174E-01 rms(broyden)= 0.16166E-01
rms(prec ) = 0.31068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
2.5688 2.3238 0.9668 1.2229 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3026.81275902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30722476
PAW double counting = 5675.49312904 -5613.97957438
entropy T*S EENTRO = 0.01637056
eigenvalues EBANDS = -569.14754845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93164643 eV
energy without entropy = -90.94801699 energy(sigma->0) = -90.93710328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1858198E-02 (-0.1967524E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0545284 magnetization
Broyden mixing:
rms(total) = 0.95560E-02 rms(broyden)= 0.95549E-02
rms(prec ) = 0.20774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
3.3027 2.3812 2.0811 1.1451 1.1451 0.9162 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3029.02727380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39422751
PAW double counting = 5696.01732554 -5634.50744722
entropy T*S EENTRO = 0.01629696
eigenvalues EBANDS = -567.01814466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93350463 eV
energy without entropy = -90.94980158 energy(sigma->0) = -90.93893694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4663437E-02 (-0.3090035E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0527066 magnetization
Broyden mixing:
rms(total) = 0.71388E-02 rms(broyden)= 0.71326E-02
rms(prec ) = 0.11843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
3.5292 2.3970 2.1724 1.1232 1.1232 0.9452 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.36236469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43186929
PAW double counting = 5698.92372606 -5637.40742846
entropy T*S EENTRO = 0.01618256
eigenvalues EBANDS = -564.73166387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93816806 eV
energy without entropy = -90.95435063 energy(sigma->0) = -90.94356225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1248531E-02 (-0.4567030E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0536248 magnetization
Broyden mixing:
rms(total) = 0.39849E-02 rms(broyden)= 0.39841E-02
rms(prec ) = 0.78185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7663
4.5029 2.6261 2.1727 0.9979 0.9979 1.1137 1.1137 1.1860 1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.49215119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42421065
PAW double counting = 5694.94233484 -5633.42443725
entropy T*S EENTRO = 0.01626028
eigenvalues EBANDS = -564.59714499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93941659 eV
energy without entropy = -90.95567688 energy(sigma->0) = -90.94483669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3039157E-02 (-0.8875215E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0535673 magnetization
Broyden mixing:
rms(total) = 0.42112E-02 rms(broyden)= 0.42075E-02
rms(prec ) = 0.61656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
5.4930 2.7022 2.2617 1.5012 1.0928 1.0928 0.9588 0.9588 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.89624549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42245214
PAW double counting = 5697.01841718 -5635.50211425
entropy T*S EENTRO = 0.01633052
eigenvalues EBANDS = -564.19280690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94245575 eV
energy without entropy = -90.95878627 energy(sigma->0) = -90.94789926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.8823235E-03 (-0.1632920E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0530319 magnetization
Broyden mixing:
rms(total) = 0.21898E-02 rms(broyden)= 0.21891E-02
rms(prec ) = 0.34518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
6.3565 2.8254 2.4120 1.9063 1.1281 1.1281 0.9352 1.0288 1.0288 1.0734
1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3032.06835377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42658880
PAW double counting = 5698.08493262 -5636.56976900
entropy T*S EENTRO = 0.01628774
eigenvalues EBANDS = -564.02453552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94333807 eV
energy without entropy = -90.95962582 energy(sigma->0) = -90.94876732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1103487E-02 (-0.2188602E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0534581 magnetization
Broyden mixing:
rms(total) = 0.12357E-02 rms(broyden)= 0.12336E-02
rms(prec ) = 0.18501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9572
7.0056 3.2405 2.5631 2.1088 1.0361 1.0361 1.3514 1.1116 1.1116 1.0013
1.0013 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3032.02473128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42063523
PAW double counting = 5696.28443613 -5634.76845037
entropy T*S EENTRO = 0.01624587
eigenvalues EBANDS = -564.06408820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94444156 eV
energy without entropy = -90.96068743 energy(sigma->0) = -90.94985685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3862300E-03 (-0.3786039E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0533929 magnetization
Broyden mixing:
rms(total) = 0.12914E-02 rms(broyden)= 0.12913E-02
rms(prec ) = 0.16642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.3304 3.9191 2.6603 2.2599 1.6861 1.0489 1.0489 1.0843 1.0843 1.0418
1.0418 0.9213 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3032.00021707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41935900
PAW double counting = 5696.36278619 -5634.84683419
entropy T*S EENTRO = 0.01624907
eigenvalues EBANDS = -564.08768183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94482779 eV
energy without entropy = -90.96107686 energy(sigma->0) = -90.95024415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1295720E-03 (-0.1362550E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0533776 magnetization
Broyden mixing:
rms(total) = 0.60636E-03 rms(broyden)= 0.60620E-03
rms(prec ) = 0.78494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.5415 4.0693 2.5958 2.2189 1.8610 1.0993 1.0993 1.0943 1.0943 0.9413
1.0006 1.0006 1.1395 1.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.98383111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41854152
PAW double counting = 5696.44660676 -5634.93058564
entropy T*S EENTRO = 0.01626049
eigenvalues EBANDS = -564.10346043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94495736 eV
energy without entropy = -90.96121785 energy(sigma->0) = -90.95037753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.5521438E-04 (-0.2003883E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0533473 magnetization
Broyden mixing:
rms(total) = 0.37864E-03 rms(broyden)= 0.37788E-03
rms(prec ) = 0.48947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
7.7437 4.5010 2.6306 2.6306 1.8520 1.5535 1.0809 1.0809 1.1169 1.1169
1.0326 1.0326 0.9251 0.9251 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.98687304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41904216
PAW double counting = 5696.97540940 -5635.45958823
entropy T*S EENTRO = 0.01626966
eigenvalues EBANDS = -564.10078358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94501258 eV
energy without entropy = -90.96128224 energy(sigma->0) = -90.95043580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2537052E-04 (-0.4634316E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0533335 magnetization
Broyden mixing:
rms(total) = 0.44946E-03 rms(broyden)= 0.44943E-03
rms(prec ) = 0.55551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
7.8012 4.6088 2.6771 2.6771 1.7781 1.7781 1.1200 1.1200 1.0806 1.0806
1.1243 1.1243 0.9617 0.9617 0.9082 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.98402140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41888212
PAW double counting = 5696.85490763 -5635.33910569
entropy T*S EENTRO = 0.01627080
eigenvalues EBANDS = -564.10348247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94503795 eV
energy without entropy = -90.96130875 energy(sigma->0) = -90.95046155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6804428E-05 (-0.1237661E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0533335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.55635986
-Hartree energ DENC = -3031.98394310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41882623
PAW double counting = 5696.77078564 -5635.25494530
entropy T*S EENTRO = 0.01626763
eigenvalues EBANDS = -564.10354689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94504475 eV
energy without entropy = -90.96131238 energy(sigma->0) = -90.95046729
--------------------------------------------------------------------------------------------------------
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 -79.5819 2 -79.7393 3 -79.6104 4 -79.8306 5 -93.0968
6 -93.1533 7 -93.2195 8 -93.3877 9 -39.6311 10 -39.6082
11 -39.6836 12 -39.5923 13 -39.5322 14 -39.4865 15 -40.2943
16 -40.0401 17 -39.6115 18 -40.3248
E-fermi : -5.6789 XC(G=0): -2.6060 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.7612 2.00000
3 -23.6898 2.00000
4 -23.1732 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.663 -16.740 -0.042 -0.021 0.002 0.052 0.027 -0.003
-16.740 20.540 0.053 0.027 -0.003 -0.067 -0.034 0.003
-0.042 0.053 -10.226 0.013 -0.037 12.629 -0.017 0.049
-0.021 0.027 0.013 -10.233 0.064 -0.017 12.638 -0.086
0.002 -0.003 -0.037 0.064 -10.321 0.049 -0.086 12.756
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-0.003 0.003 0.049 -0.086 12.756 -0.066 0.115 -15.685
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.145 0.071 -0.008 0.059 0.029 -0.003
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0.145 0.135 2.263 -0.027 0.072 0.278 -0.018 0.050
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-0.003 -0.001 0.050 -0.088 0.408 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 42.60899 1234.45871 -214.51348 -84.81497 -59.27591 -734.56065
Hartree 766.11304 1684.43126 581.43903 -59.75292 -41.44180 -476.25382
E(xc) -204.06786 -203.53057 -204.17466 -0.10134 -0.06811 -0.63012
Local -1389.54758 -3479.29894 -951.00038 142.22824 98.28831 1187.81669
n-local 13.39783 13.98746 15.77037 0.55360 0.13982 -0.59885
augment 7.76491 7.07715 7.73025 0.05348 0.00365 0.86083
Kinetic 750.34158 733.49234 750.41306 1.09415 2.34942 26.06979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8560378 -1.8495251 -6.8027529 -0.7397654 -0.0046021 2.7038763
in kB -9.3824110 -2.9632672 -10.8992165 -1.1852354 -0.0073733 4.3320893
external PRESSURE = -7.7482982 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.190E+03 0.609E+02 0.344E+02 -.207E+03 -.695E+02 -.833E+00 0.170E+02 0.868E+01 0.152E-03 -.146E-02 -.567E-03
-.111E+03 -.392E+02 0.167E+03 0.113E+03 0.401E+02 -.185E+03 -.150E+01 -.106E+01 0.188E+02 -.667E-05 0.157E-03 -.642E-04
0.651E+02 0.581E+02 -.186E+03 -.594E+02 -.630E+02 0.204E+03 -.556E+01 0.452E+01 -.186E+02 -.225E-04 0.163E-05 0.335E-03
0.899E+02 -.157E+03 0.151E+02 -.995E+02 0.168E+03 -.225E+02 0.102E+02 -.115E+02 0.665E+01 0.469E-03 0.778E-04 0.212E-03
0.115E+03 0.142E+03 -.211E+02 -.117E+03 -.144E+03 0.213E+02 0.234E+01 0.190E+01 -.256E+00 0.120E-02 -.260E-03 -.759E-03
-.171E+03 0.742E+02 0.404E+02 0.174E+03 -.757E+02 -.396E+02 -.304E+01 0.128E+01 -.679E+00 -.107E-02 -.114E-02 0.439E-03
0.110E+03 -.933E+02 -.128E+03 -.112E+03 0.921E+02 0.132E+03 0.158E+01 0.104E+01 -.332E+01 -.300E-03 -.305E-03 0.772E-03
-.598E+02 -.148E+03 0.595E+02 0.665E+02 0.151E+03 -.604E+02 -.673E+01 -.331E+01 0.196E+01 0.588E-03 0.410E-03 -.325E-03
0.852E+01 0.405E+02 -.316E+02 -.846E+01 -.430E+02 0.336E+02 -.835E-01 0.245E+01 -.202E+01 0.364E-04 -.821E-04 -.246E-04
0.455E+02 0.164E+02 0.255E+02 -.478E+02 -.165E+02 -.273E+02 0.243E+01 0.106E+00 0.192E+01 0.208E-04 -.480E-04 -.308E-04
-.306E+02 0.261E+02 0.374E+02 0.317E+02 -.275E+02 -.398E+02 -.125E+01 0.161E+01 0.243E+01 -.380E-04 -.114E-03 -.144E-04
-.453E+02 0.646E+01 -.285E+02 0.473E+02 -.624E+01 0.308E+02 -.201E+01 -.176E+00 -.236E+01 0.229E-05 -.471E-04 0.650E-04
0.501E+02 -.111E+02 -.130E+02 -.526E+02 0.115E+02 0.128E+02 0.298E+01 -.484E-01 -.202E+00 -.681E-04 -.507E-05 0.868E-04
-.394E+01 -.212E+02 -.487E+02 0.496E+01 0.222E+02 0.509E+02 -.946E+00 -.825E+00 -.274E+01 -.404E-05 0.339E-04 0.627E-04
0.706E+01 -.159E+02 0.301E+02 -.647E+01 0.166E+02 -.337E+02 -.798E+00 -.818E+00 0.448E+01 0.691E-04 0.788E-04 0.318E-05
-.640E+01 -.314E+02 0.431E+02 0.586E+01 0.332E+02 -.460E+02 -.229E+00 -.156E+01 0.289E+01 0.406E-04 0.881E-04 -.338E-04
-.397E+02 -.323E+02 -.198E+02 0.420E+02 0.338E+02 0.218E+02 -.216E+01 -.143E+01 -.189E+01 0.190E-04 0.580E-04 0.279E-05
0.158E+02 -.141E+02 -.135E+02 -.165E+02 0.135E+02 0.170E+02 0.870E+00 0.827E+00 -.450E+01 0.530E-04 0.105E-03 0.271E-04
-----------------------------------------------------------------------------------------------
0.472E+01 -.998E+01 -.113E+02 -.995E-13 0.142E-13 0.568E-13 -.473E+01 0.997E+01 0.113E+02 0.114E-02 -.245E-02 0.185E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70931 2.19744 4.89948 -0.018291 -0.026300 0.048757
5.56030 4.57199 3.96822 -0.021331 -0.155278 0.103276
3.29171 3.59246 6.73575 0.117665 -0.362508 -0.190993
3.64368 5.92580 5.43255 0.530261 0.066990 -0.786966
3.34332 2.22624 5.81963 0.086339 -0.009275 -0.050314
6.02891 3.05685 4.41746 -0.142046 -0.180619 0.164507
2.94282 5.19557 6.73264 -0.352861 -0.216291 0.688291
5.02498 6.05366 4.44884 -0.038123 -0.488930 1.069079
3.37757 1.07134 6.76043 -0.019593 0.035980 -0.086796
2.16409 2.17902 4.89418 0.109133 -0.006971 0.122313
6.62096 2.31465 3.26327 -0.082848 0.238481 0.055551
7.00158 3.15090 5.55341 -0.070444 0.041357 -0.105617
1.42319 5.26404 6.78389 0.518658 0.330568 -0.433798
3.44381 5.65678 8.08781 0.067473 0.205574 -0.595627
3.30175 8.46068 4.13170 -0.207024 -0.027102 0.928948
5.03867 6.77688 3.16677 -0.769882 0.258949 -0.097716
6.02330 6.70694 5.32487 0.140262 0.038580 0.155396
3.16090 8.32392 4.88968 0.152651 0.256795 -0.988291
-----------------------------------------------------------------------------------
total drift: -0.006129 -0.020022 -0.007286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9450447520 eV
energy without entropy= -90.9613123806 energy(sigma->0) = -90.95046729
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.212
2 1.236 2.970 0.005 4.211
3 1.238 2.973 0.005 4.216
4 1.233 2.952 0.004 4.190
5 0.671 0.950 0.302 1.924
6 0.670 0.948 0.300 1.919
7 0.667 0.938 0.301 1.906
8 0.670 0.932 0.283 1.885
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.148 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.154 0.001 0.000 0.154
18 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 9.13 15.64 1.21 25.98
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.098
User time (sec): 157.206
System time (sec): 0.892
Elapsed time (sec): 158.246
Maximum memory used (kb): 888772.
Average memory used (kb): N/A
Minor page faults: 167214
Major page faults: 0
Voluntary context switches: 2744