iterations/neb0_image06_iter202_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 05:55:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.226 0.486- 6 1.65 5 1.65
2 0.571 0.476 0.467- 6 1.63 8 1.63
3 0.302 0.353 0.653- 7 1.63 5 1.64
4 0.331 0.577 0.506- 7 1.66 8 1.70
5 0.331 0.216 0.566- 10 1.49 9 1.49 3 1.64 1 1.65
6 0.608 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.286 0.516 0.653- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.486 0.614 0.448- 16 1.50 17 1.50 2 1.63 4 1.70
9 0.335 0.103 0.663- 5 1.49
10 0.224 0.201 0.464- 5 1.49
11 0.655 0.290 0.319- 6 1.49
12 0.713 0.294 0.563- 6 1.50
13 0.146 0.548 0.692- 7 1.49
14 0.381 0.578 0.749- 7 1.49
15 0.389 0.811 0.529-
16 0.469 0.657 0.305- 8 1.50
17 0.585 0.712 0.505- 8 1.50
18 0.322 0.783 0.503-
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)
0.474887320 0.225681180 0.486184240
0.571466200 0.476336000 0.467459800
0.302317810 0.353348720 0.652607490
0.331267650 0.576694260 0.505577130
0.331089470 0.216475000 0.566497190
0.608397040 0.318087320 0.457988950
0.286136400 0.515637430 0.653334620
0.486088840 0.614129680 0.447613580
0.335219860 0.102609360 0.663197540
0.223928640 0.200550210 0.464136260
0.654634840 0.290335570 0.319347870
0.712567420 0.294112420 0.563068910
0.145608790 0.547593530 0.692448860
0.381111550 0.578023710 0.748939680
0.389035650 0.811045150 0.529250330
0.469097440 0.656864060 0.305301920
0.585301890 0.711542580 0.504803680
0.321929120 0.783451710 0.503300050
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)
0.47488732 0.22568118 0.48618424
0.57146620 0.47633600 0.46745980
0.30231781 0.35334872 0.65260749
0.33126765 0.57669426 0.50557713
0.33108947 0.21647500 0.56649719
0.60839704 0.31808732 0.45798895
0.28613640 0.51563743 0.65333462
0.48608884 0.61412968 0.44761358
0.33521986 0.10260936 0.66319754
0.22392864 0.20055021 0.46413626
0.65463484 0.29033557 0.31934787
0.71256742 0.29411242 0.56306891
0.14560879 0.54759353 0.69244886
0.38111155 0.57802371 0.74893968
0.38903565 0.81104515 0.52925033
0.46909744 0.65686406 0.30530192
0.58530189 0.71154258 0.50480368
0.32192912 0.78345171 0.50330005
position of ions in cartesian coordinates (Angst):
4.74887320 2.25681180 4.86184240
5.71466200 4.76336000 4.67459800
3.02317810 3.53348720 6.52607490
3.31267650 5.76694260 5.05577130
3.31089470 2.16475000 5.66497190
6.08397040 3.18087320 4.57988950
2.86136400 5.15637430 6.53334620
4.86088840 6.14129680 4.47613580
3.35219860 1.02609360 6.63197540
2.23928640 2.00550210 4.64136260
6.54634840 2.90335570 3.19347870
7.12567420 2.94112420 5.63068910
1.45608790 5.47593530 6.92448860
3.81111550 5.78023710 7.48939680
3.89035650 8.11045150 5.29250330
4.69097440 6.56864060 3.05301920
5.85301890 7.11542580 5.04803680
3.21929120 7.83451710 5.03300050
--------------------------------------------------------------------------------------------------------
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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3707109E+03 (-0.1434652E+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 = 1151.16279932
-Hartree energ DENC = -2942.87618171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41393399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00434996
eigenvalues EBANDS = -270.71015790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.71086173 eV
energy without entropy = 370.71521169 energy(sigma->0) = 370.71231171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663541E+03 (-0.3543418E+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 = 1151.16279932
-Hartree energ DENC = -2942.87618171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41393399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00404460
eigenvalues EBANDS = -637.07264128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.35677290 eV
energy without entropy = 4.35272830 energy(sigma->0) = 4.35542470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9997357E+02 (-0.9964325E+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 = 1151.16279932
-Hartree energ DENC = -2942.87618171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41393399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01615859
eigenvalues EBANDS = -737.05832135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61679317 eV
energy without entropy = -95.63295176 energy(sigma->0) = -95.62217937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4775581E+01 (-0.4760500E+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 = 1151.16279932
-Hartree energ DENC = -2942.87618171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41393399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02245179
eigenvalues EBANDS = -741.84019529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39237391 eV
energy without entropy = -100.41482570 energy(sigma->0) = -100.39985784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9843289E-01 (-0.9837242E-01)
number of electron 49.9999879 magnetization
augmentation part 2.6954257 magnetization
Broyden mixing:
rms(total) = 0.22542E+01 rms(broyden)= 0.22533E+01
rms(prec ) = 0.27556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -2942.87618171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41393399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02207737
eigenvalues EBANDS = -741.93825375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49080680 eV
energy without entropy = -100.51288417 energy(sigma->0) = -100.49816592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8563964E+01 (-0.3064839E+01)
number of electron 49.9999897 magnetization
augmentation part 2.1299220 magnetization
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11775E+01
rms(prec ) = 0.13086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3044.57260889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12485200
PAW double counting = 3136.89850814 -3075.26736593
entropy T*S EENTRO = 0.01826928
eigenvalues EBANDS = -636.92644790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.92684279 eV
energy without entropy = -91.94511207 energy(sigma->0) = -91.93293255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8155185E+00 (-0.1751715E+00)
number of electron 49.9999899 magnetization
augmentation part 2.0389280 magnetization
Broyden mixing:
rms(total) = 0.47976E+00 rms(broyden)= 0.47969E+00
rms(prec ) = 0.58460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
1.1264 1.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3071.42688160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23998626
PAW double counting = 4824.18865512 -4762.68076800
entropy T*S EENTRO = 0.01610935
eigenvalues EBANDS = -611.24637595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11132430 eV
energy without entropy = -91.12743366 energy(sigma->0) = -91.11669409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3736775E+00 (-0.5328742E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0609967 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16738E+00
rms(prec ) = 0.22892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1920 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3086.78954429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46244742
PAW double counting = 5546.87497242 -5485.36555545
entropy T*S EENTRO = 0.01457998
eigenvalues EBANDS = -596.73249738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73764679 eV
energy without entropy = -90.75222677 energy(sigma->0) = -90.74250678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9123314E-01 (-0.1297594E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0619424 magnetization
Broyden mixing:
rms(total) = 0.42101E-01 rms(broyden)= 0.42079E-01
rms(prec ) = 0.86903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.4065 1.0888 1.0888 1.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3103.30760998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48267684
PAW double counting = 5853.06931421 -5791.61541571
entropy T*S EENTRO = 0.01425385
eigenvalues EBANDS = -581.08758337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64641365 eV
energy without entropy = -90.66066750 energy(sigma->0) = -90.65116493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1023970E-01 (-0.3900484E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0530344 magnetization
Broyden mixing:
rms(total) = 0.28789E-01 rms(broyden)= 0.28779E-01
rms(prec ) = 0.53870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.5109 2.5109 0.9543 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3112.72825064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84659524
PAW double counting = 5867.03523412 -5805.59243149
entropy T*S EENTRO = 0.01442733
eigenvalues EBANDS = -572.00969903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63617395 eV
energy without entropy = -90.65060128 energy(sigma->0) = -90.64098306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4404018E-02 (-0.9954422E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0589509 magnetization
Broyden mixing:
rms(total) = 0.14606E-01 rms(broyden)= 0.14599E-01
rms(prec ) = 0.30281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
2.7299 1.9902 1.6556 0.9705 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3115.09551500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79648575
PAW double counting = 5784.45217407 -5722.96601761
entropy T*S EENTRO = 0.01451808
eigenvalues EBANDS = -569.64017377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64057797 eV
energy without entropy = -90.65509605 energy(sigma->0) = -90.64541733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2699210E-02 (-0.2162736E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0577708 magnetization
Broyden mixing:
rms(total) = 0.86386E-02 rms(broyden)= 0.86377E-02
rms(prec ) = 0.19190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
3.6630 2.5585 2.0337 1.1303 1.1303 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3117.77310009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89263091
PAW double counting = 5807.43490455 -5745.94943322
entropy T*S EENTRO = 0.01443645
eigenvalues EBANDS = -567.06066630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64327718 eV
energy without entropy = -90.65771363 energy(sigma->0) = -90.64808933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4134477E-02 (-0.1586577E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0576461 magnetization
Broyden mixing:
rms(total) = 0.60131E-02 rms(broyden)= 0.60115E-02
rms(prec ) = 0.10566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
3.6281 2.3394 2.3394 0.9387 1.1252 1.1252 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3119.55376137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89766783
PAW double counting = 5798.58234057 -5737.08923912
entropy T*S EENTRO = 0.01442408
eigenvalues EBANDS = -565.29679416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64741165 eV
energy without entropy = -90.66183573 energy(sigma->0) = -90.65221968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3150627E-02 (-0.8617362E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0571566 magnetization
Broyden mixing:
rms(total) = 0.36900E-02 rms(broyden)= 0.36869E-02
rms(prec ) = 0.66727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
5.2848 2.6581 2.2773 1.4293 1.0982 1.0982 0.9107 1.0617 1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.14853939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90849258
PAW double counting = 5805.58936109 -5744.09954958
entropy T*S EENTRO = 0.01454825
eigenvalues EBANDS = -564.71282575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65056228 eV
energy without entropy = -90.66511053 energy(sigma->0) = -90.65541170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.1973254E-02 (-0.3359441E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0565238 magnetization
Broyden mixing:
rms(total) = 0.39109E-02 rms(broyden)= 0.39100E-02
rms(prec ) = 0.55603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
5.8895 2.7445 2.2979 1.8645 1.1132 1.1132 0.9484 0.9484 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.49887663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91163038
PAW double counting = 5808.72098872 -5747.23305212
entropy T*S EENTRO = 0.01454531
eigenvalues EBANDS = -564.36572171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65253554 eV
energy without entropy = -90.66708084 energy(sigma->0) = -90.65738397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1194982E-02 (-0.2560822E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0567217 magnetization
Broyden mixing:
rms(total) = 0.15349E-02 rms(broyden)= 0.15331E-02
rms(prec ) = 0.25324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
6.8229 3.1713 2.5743 1.9421 1.1587 1.1587 1.2001 0.9708 0.9087 1.0221
1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.48536470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90565541
PAW double counting = 5807.01815924 -5745.52951133
entropy T*S EENTRO = 0.01450248
eigenvalues EBANDS = -564.37512212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65373052 eV
energy without entropy = -90.66823300 energy(sigma->0) = -90.65856468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7434182E-03 (-0.1191807E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0572198 magnetization
Broyden mixing:
rms(total) = 0.14277E-02 rms(broyden)= 0.14271E-02
rms(prec ) = 0.18778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0082
7.0299 3.5564 2.5606 2.1755 1.5888 1.1392 1.1392 0.9290 1.0146 1.0146
0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.37834376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89923571
PAW double counting = 5805.61250626 -5744.12265028
entropy T*S EENTRO = 0.01449911
eigenvalues EBANDS = -564.47767148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65447394 eV
energy without entropy = -90.66897305 energy(sigma->0) = -90.65930697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.2716809E-03 (-0.2232104E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0571778 magnetization
Broyden mixing:
rms(total) = 0.86543E-03 rms(broyden)= 0.86538E-03
rms(prec ) = 0.11116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1052
7.6290 4.3047 2.7312 2.4639 1.8138 1.0324 1.0324 1.1644 1.1644 1.0770
1.0770 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.35673821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89785367
PAW double counting = 5804.35604597 -5742.86593844
entropy T*S EENTRO = 0.01450494
eigenvalues EBANDS = -564.49842405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65474562 eV
energy without entropy = -90.66925055 energy(sigma->0) = -90.65958060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1226546E-03 (-0.2415495E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0569667 magnetization
Broyden mixing:
rms(total) = 0.25288E-03 rms(broyden)= 0.25208E-03
rms(prec ) = 0.36387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.6105 4.3605 2.6632 2.5136 1.8308 1.0321 1.0321 1.1623 1.1623 1.0680
1.0680 0.9371 0.9371 0.6627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.35292499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89835505
PAW double counting = 5805.00015643 -5743.51016029
entropy T*S EENTRO = 0.01451523
eigenvalues EBANDS = -564.50276021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65486827 eV
energy without entropy = -90.66938350 energy(sigma->0) = -90.65970668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2083649E-04 (-0.3244163E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0569868 magnetization
Broyden mixing:
rms(total) = 0.23956E-03 rms(broyden)= 0.23948E-03
rms(prec ) = 0.31985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0785
7.7942 4.6991 2.7513 2.7513 2.2300 1.7777 1.0429 1.0429 1.1665 1.1665
1.0927 1.0927 0.9276 0.8943 0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.34667381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89811967
PAW double counting = 5805.10708963 -5743.61703856
entropy T*S EENTRO = 0.01451177
eigenvalues EBANDS = -564.50884832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65488911 eV
energy without entropy = -90.66940088 energy(sigma->0) = -90.65972637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2444245E-04 (-0.3991669E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0570184 magnetization
Broyden mixing:
rms(total) = 0.15356E-03 rms(broyden)= 0.15347E-03
rms(prec ) = 0.19869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0524
7.9213 4.9062 3.0044 2.7312 2.2088 1.8422 1.0684 1.0684 1.1272 1.1272
0.9311 0.9311 1.0228 1.0228 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.34606482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89821449
PAW double counting = 5805.16329885 -5743.67328218
entropy T*S EENTRO = 0.01450645
eigenvalues EBANDS = -564.50953686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65491355 eV
energy without entropy = -90.66942001 energy(sigma->0) = -90.65974904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1145363E-05 (-0.5265140E-07)
number of electron 49.9999898 magnetization
augmentation part 2.0570184 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.16279932
-Hartree energ DENC = -3120.35320833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89851210
PAW double counting = 5805.22220250 -5743.73223569
entropy T*S EENTRO = 0.01450847
eigenvalues EBANDS = -564.50264426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65491470 eV
energy without entropy = -90.66942317 energy(sigma->0) = -90.65975085
--------------------------------------------------------------------------------------------------------
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 -79.6268 2 -79.6225 3 -79.7374 4 -79.5516 5 -93.1562
6 -93.0850 7 -93.1447 8 -93.2621 9 -39.6696 10 -39.6172
11 -39.6371 12 -39.5990 13 -39.8117 14 -39.6200 15 -40.6374
16 -39.6382 17 -39.6576 18 -40.7466
E-fermi : -5.6656 XC(G=0): -2.5666 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2884 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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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
13.670 -16.750 -0.038 -0.025 0.004 0.048 0.032 -0.005
-16.750 20.552 0.048 0.032 -0.005 -0.061 -0.041 0.006
-0.038 0.048 -10.240 0.010 -0.045 12.647 -0.013 0.061
-0.025 0.032 0.010 -10.231 0.052 -0.013 12.636 -0.070
0.004 -0.005 -0.045 0.052 -10.338 0.061 -0.070 12.779
0.048 -0.061 12.647 -0.013 0.061 -15.540 0.017 -0.081
0.032 -0.041 -0.013 12.636 -0.070 0.017 -15.525 0.094
-0.005 0.006 0.061 -0.070 12.779 -0.081 0.094 -15.717
total augmentation occupancy for first ion, spin component: 1
3.003 0.570 0.136 0.084 -0.016 0.055 0.034 -0.006
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0.136 0.125 2.271 -0.026 0.090 0.283 -0.015 0.062
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-0.016 -0.014 0.090 -0.098 2.464 0.062 -0.071 0.418
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-0.006 -0.003 0.062 -0.071 0.418 0.018 -0.020 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 372.96045 1318.06275 -539.86253 -70.36623 -84.14136 -602.79958
Hartree 1021.40148 1745.67114 353.28656 -53.38153 -59.95339 -401.95423
E(xc) -204.29661 -203.83276 -204.97063 -0.07355 0.02923 -0.43228
Local -1967.34913 -3622.30681 -407.57631 123.03669 144.26694 989.57606
n-local 15.16573 14.24512 14.41987 1.26213 -1.16829 0.06974
augment 7.33418 7.01636 8.11478 -0.13588 0.13244 0.52176
Kinetic 741.36390 734.39277 765.55343 -2.31694 1.76061 15.67072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8869487 0.7816363 -3.5017756 -1.9753109 0.9261897 0.6521829
in kB -9.4319358 1.2523199 -5.6104655 -3.1647984 1.4839201 1.0449127
external PRESSURE = -4.5966938 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.191E+03 0.775E+02 0.486E+02 -.206E+03 -.878E+02 -.164E+01 0.155E+02 0.105E+02 0.219E-03 -.652E-03 -.314E-03
-.180E+03 -.621E+02 0.392E+02 0.190E+03 0.670E+02 -.328E+02 -.101E+02 -.496E+01 -.656E+01 -.254E-04 0.354E-03 -.937E-04
0.111E+03 0.693E+02 -.177E+03 -.113E+03 -.752E+02 0.194E+03 0.237E+01 0.563E+01 -.163E+02 -.276E-03 0.149E-03 0.419E-03
0.151E+03 -.119E+03 0.891E+02 -.169E+03 0.123E+03 -.107E+03 0.183E+02 -.428E+01 0.177E+02 0.593E-03 0.530E-03 0.277E-03
0.103E+03 0.154E+03 -.119E+02 -.106E+03 -.156E+03 0.114E+02 0.249E+01 0.226E+01 0.308E+00 0.187E-03 -.295E-03 -.150E-03
-.173E+03 0.801E+02 0.510E+02 0.176E+03 -.801E+02 -.520E+02 -.267E+01 -.151E+00 0.101E+01 -.126E-03 -.364E-03 -.471E-04
0.101E+03 -.911E+02 -.143E+03 -.998E+02 0.931E+02 0.145E+03 -.468E+00 -.176E+01 -.281E+01 -.112E-03 0.382E-04 0.725E-03
-.567E+02 -.158E+03 0.819E+02 0.608E+02 0.159E+03 -.851E+02 -.441E+01 -.150E+01 0.301E+01 0.375E-03 0.408E-03 -.200E-03
0.778E+01 0.401E+02 -.315E+02 -.768E+01 -.424E+02 0.334E+02 -.849E-01 0.240E+01 -.205E+01 -.206E-05 -.735E-04 0.125E-04
0.418E+02 0.205E+02 0.303E+02 -.440E+02 -.209E+02 -.325E+02 0.226E+01 0.326E+00 0.218E+01 0.469E-05 -.563E-04 -.152E-04
-.282E+02 0.155E+02 0.462E+02 0.293E+02 -.162E+02 -.491E+02 -.969E+00 0.562E+00 0.298E+01 0.141E-04 -.467E-04 -.483E-04
-.444E+02 0.148E+02 -.263E+02 0.465E+02 -.154E+02 0.283E+02 -.216E+01 0.457E+00 -.220E+01 0.166E-04 -.261E-04 0.107E-04
0.467E+02 -.166E+02 -.232E+02 -.496E+02 0.173E+02 0.238E+02 0.297E+01 -.653E+00 -.896E+00 0.171E-04 0.123E-04 0.913E-04
-.159E+02 -.256E+02 -.488E+02 0.180E+02 0.268E+02 0.511E+02 -.203E+01 -.136E+01 -.202E+01 -.260E-04 0.358E-04 0.548E-04
-.128E+02 -.341E+02 -.102E+02 0.164E+02 0.363E+02 0.118E+02 -.410E+01 -.182E+01 -.171E+01 -.491E-05 0.447E-04 -.695E-05
-.162E+01 -.237E+02 0.503E+02 0.113E+01 0.245E+02 -.532E+02 0.313E+00 -.936E+00 0.298E+01 0.327E-04 0.691E-04 -.184E-04
-.357E+02 -.385E+02 -.924E+01 0.373E+02 0.404E+02 0.107E+02 -.217E+01 -.191E+01 -.105E+01 -.712E-04 0.405E-04 -.373E-04
0.310E+02 -.267E+02 0.901E+01 -.348E+02 0.256E+02 -.104E+02 0.432E+01 0.174E+01 0.157E+01 0.792E-04 0.114E-03 0.253E-04
-----------------------------------------------------------------------------------------------
-.226E+01 -.964E+01 -.667E+01 -.568E-13 0.213E-13 0.355E-13 0.225E+01 0.961E+01 0.665E+01 0.895E-03 0.282E-03 0.685E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74887 2.25681 4.86184 0.005650 -0.041243 0.139972
5.71466 4.76336 4.67460 0.168585 -0.074148 -0.154342
3.02318 3.53349 6.52607 -0.027690 -0.286353 0.161959
3.31268 5.76694 5.05577 0.526882 -0.116387 -0.046711
3.31089 2.16475 5.66497 0.129017 -0.033129 -0.123835
6.08397 3.18087 4.57989 -0.057710 -0.122624 0.050696
2.86136 5.15637 6.53335 0.254160 0.253743 -0.085429
4.86089 6.14130 4.47614 -0.231026 -0.305554 -0.253138
3.35220 1.02609 6.63198 0.015181 0.111250 -0.109861
2.23929 2.00550 4.64136 0.020923 -0.057033 0.045686
6.54635 2.90336 3.19348 0.065011 -0.137011 0.057587
7.12567 2.94112 5.63069 -0.120810 -0.117350 -0.181140
1.45609 5.47594 6.92449 0.081239 0.054027 -0.302646
3.81112 5.78024 7.48940 0.029952 -0.108071 0.270273
3.89036 8.11045 5.29250 -0.550515 0.442683 -0.173033
4.69097 6.56864 3.05302 -0.172340 -0.207051 0.109273
5.85302 7.11543 5.04804 -0.629209 0.074189 0.403620
3.21929 7.83452 5.03300 0.492701 0.670060 0.191070
-----------------------------------------------------------------------------------
total drift: -0.009164 -0.029423 -0.010282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6549146959 eV
energy without entropy= -90.6694231695 energy(sigma->0) = -90.65975085
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.211
2 1.233 2.992 0.004 4.230
3 1.235 2.982 0.005 4.222
4 1.244 2.942 0.006 4.191
5 0.671 0.949 0.303 1.923
6 0.671 0.955 0.311 1.938
7 0.673 0.960 0.304 1.937
8 0.670 0.932 0.289 1.891
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.15 15.69 1.23 26.07
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): 158.482
User time (sec): 157.706
System time (sec): 0.776
Elapsed time (sec): 158.622
Maximum memory used (kb): 889192.
Average memory used (kb): N/A
Minor page faults: 154001
Major page faults: 0
Voluntary context switches: 2358