iterations/neb0_image07_iter277_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 09:25:57
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 0.482 0.204 0.503- 6 1.64 5 1.65
2 0.574 0.450 0.432- 8 1.63 6 1.64
3 0.316 0.356 0.658- 5 1.64 7 1.65
4 0.351 0.581 0.508- 7 1.65 8 1.65
5 0.339 0.210 0.586- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.612 0.292 0.455- 12 1.48 11 1.48 1 1.64 2 1.64
7 0.290 0.518 0.647- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.497 0.594 0.432- 16 1.49 17 1.50 2 1.63 4 1.65
9 0.341 0.110 0.696- 5 1.49
10 0.231 0.184 0.488- 5 1.49
11 0.662 0.241 0.326- 6 1.48
12 0.713 0.282 0.562- 6 1.48
13 0.143 0.541 0.650- 7 1.49
14 0.359 0.585 0.761- 7 1.49
15 0.339 0.917 0.490- 18 0.75
16 0.471 0.637 0.292- 8 1.49
17 0.586 0.693 0.501- 8 1.50
18 0.308 0.876 0.544- 15 0.75
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)
0.481666530 0.204451000 0.502914080
0.573567670 0.450221440 0.432219150
0.316024590 0.355942200 0.658230530
0.350633420 0.581257280 0.507856310
0.339302770 0.209929260 0.586490060
0.611621600 0.292127380 0.455230660
0.289574800 0.517977320 0.647070170
0.496589010 0.594404570 0.431875030
0.340989280 0.109896680 0.696250360
0.231276530 0.184178310 0.487554170
0.661874370 0.241197880 0.326034450
0.713192460 0.282139800 0.561946180
0.142623510 0.541019830 0.650135650
0.358528350 0.584800900 0.760574160
0.338884000 0.917262860 0.489969720
0.470503290 0.636896580 0.291697290
0.585535710 0.692714260 0.501140550
0.307697900 0.876100320 0.543869160
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)
0.48166653 0.20445100 0.50291408
0.57356767 0.45022144 0.43221915
0.31602459 0.35594220 0.65823053
0.35063342 0.58125728 0.50785631
0.33930277 0.20992926 0.58649006
0.61162160 0.29212738 0.45523066
0.28957480 0.51797732 0.64707017
0.49658901 0.59440457 0.43187503
0.34098928 0.10989668 0.69625036
0.23127653 0.18417831 0.48755417
0.66187437 0.24119788 0.32603445
0.71319246 0.28213980 0.56194618
0.14262351 0.54101983 0.65013565
0.35852835 0.58480090 0.76057416
0.33888400 0.91726286 0.48996972
0.47050329 0.63689658 0.29169729
0.58553571 0.69271426 0.50114055
0.30769790 0.87610032 0.54386916
position of ions in cartesian coordinates (Angst):
4.81666530 2.04451000 5.02914080
5.73567670 4.50221440 4.32219150
3.16024590 3.55942200 6.58230530
3.50633420 5.81257280 5.07856310
3.39302770 2.09929260 5.86490060
6.11621600 2.92127380 4.55230660
2.89574800 5.17977320 6.47070170
4.96589010 5.94404570 4.31875030
3.40989280 1.09896680 6.96250360
2.31276530 1.84178310 4.87554170
6.61874370 2.41197880 3.26034450
7.13192460 2.82139800 5.61946180
1.42623510 5.41019830 6.50135650
3.58528350 5.84800900 7.60574160
3.38884000 9.17262860 4.89969720
4.70503290 6.36896580 2.91697290
5.85535710 6.92714260 5.01140550
3.07697900 8.76100320 5.43869160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4057 (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) : 0.3750575E+03 (-0.1428605E+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 = 1084.22906201
-Hartree energ DENC = -2875.37285114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01140581
eigenvalues EBANDS = -266.64262416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.05754435 eV
energy without entropy = 375.04613854 energy(sigma->0) = 375.05374241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3704194E+03 (-0.3591854E+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 = 1084.22906201
-Hartree energ DENC = -2875.37285114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00247742
eigenvalues EBANDS = -637.05309252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.63814761 eV
energy without entropy = 4.63567019 energy(sigma->0) = 4.63732180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1010938E+03 (-0.1007839E+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 = 1084.22906201
-Hartree energ DENC = -2875.37285114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01396994
eigenvalues EBANDS = -738.15835318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45562054 eV
energy without entropy = -96.46959048 energy(sigma->0) = -96.46027718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4745288E+01 (-0.4733621E+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 = 1084.22906201
-Hartree energ DENC = -2875.37285114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01667909
eigenvalues EBANDS = -742.90635050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20090871 eV
energy without entropy = -101.21758780 energy(sigma->0) = -101.20646840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9327295E-01 (-0.9322834E-01)
number of electron 50.0000034 magnetization
augmentation part 2.7029791 magnetization
Broyden mixing:
rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -2875.37285114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642884
eigenvalues EBANDS = -742.99937320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29418165 eV
energy without entropy = -101.31061050 energy(sigma->0) = -101.29965793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8665631E+01 (-0.3099330E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1351201 magnetization
Broyden mixing:
rms(total) = 0.11876E+01 rms(broyden)= 0.11872E+01
rms(prec ) = 0.13204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -2977.23059079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94010776
PAW double counting = 3156.70225590 -3095.09727877
entropy T*S EENTRO = 0.01782969
eigenvalues EBANDS = -637.82508768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62855069 eV
energy without entropy = -92.64638038 energy(sigma->0) = -92.63449392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8716790E+00 (-0.1706735E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0494510 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.1128 1.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3003.66790620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12434923
PAW double counting = 4869.26480859 -4807.78996537
entropy T*S EENTRO = 0.01526461
eigenvalues EBANDS = -612.56763580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75687174 eV
energy without entropy = -91.77213635 energy(sigma->0) = -91.76195994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3788621E+00 (-0.5511954E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0685113 magnetization
Broyden mixing:
rms(total) = 0.16068E+00 rms(broyden)= 0.16067E+00
rms(prec ) = 0.22004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1900 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3019.39868093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43682492
PAW double counting = 5645.16970879 -5583.70935089
entropy T*S EENTRO = 0.01364445
eigenvalues EBANDS = -597.75436914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37800960 eV
energy without entropy = -91.39165405 energy(sigma->0) = -91.38255775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8237634E-01 (-0.1270197E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0699139 magnetization
Broyden mixing:
rms(total) = 0.42244E-01 rms(broyden)= 0.42224E-01
rms(prec ) = 0.85703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
2.4592 1.0944 1.0944 1.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3035.12045380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43357048
PAW double counting = 5938.95276414 -5877.54820387
entropy T*S EENTRO = 0.01352163
eigenvalues EBANDS = -582.89104504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29563326 eV
energy without entropy = -91.30915489 energy(sigma->0) = -91.30014047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9322727E-02 (-0.4375490E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0599148 magnetization
Broyden mixing:
rms(total) = 0.29716E-01 rms(broyden)= 0.29705E-01
rms(prec ) = 0.52805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
2.4969 2.4969 0.9559 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3045.19906045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82744538
PAW double counting = 5954.45377680 -5893.06183408
entropy T*S EENTRO = 0.01384351
eigenvalues EBANDS = -573.18469490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28631053 eV
energy without entropy = -91.30015404 energy(sigma->0) = -91.29092504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4918519E-02 (-0.1285293E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0672637 magnetization
Broyden mixing:
rms(total) = 0.15054E-01 rms(broyden)= 0.15046E-01
rms(prec ) = 0.30256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
2.8755 2.0304 2.0304 0.9446 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3046.41714196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72579286
PAW double counting = 5869.49632519 -5808.05657095
entropy T*S EENTRO = 0.01383887
eigenvalues EBANDS = -571.91768627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29122905 eV
energy without entropy = -91.30506793 energy(sigma->0) = -91.29584201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3214634E-02 (-0.3071271E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0672327 magnetization
Broyden mixing:
rms(total) = 0.10704E-01 rms(broyden)= 0.10703E-01
rms(prec ) = 0.18574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
3.8213 2.5455 2.1348 1.1640 1.1640 0.9396 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3049.65313374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83663153
PAW double counting = 5893.45522864 -5832.01351820
entropy T*S EENTRO = 0.01380740
eigenvalues EBANDS = -568.79767252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29444369 eV
energy without entropy = -91.30825109 energy(sigma->0) = -91.29904616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3883926E-02 (-0.2090094E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0639849 magnetization
Broyden mixing:
rms(total) = 0.50912E-02 rms(broyden)= 0.50865E-02
rms(prec ) = 0.89928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
4.3411 2.4811 2.1994 1.5648 0.9501 1.0613 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.37810550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85746872
PAW double counting = 5894.93667933 -5833.49817281
entropy T*S EENTRO = 0.01388369
eigenvalues EBANDS = -567.09429425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29832761 eV
energy without entropy = -91.31221130 energy(sigma->0) = -91.30295551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3522810E-02 (-0.8675784E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0656131 magnetization
Broyden mixing:
rms(total) = 0.30829E-02 rms(broyden)= 0.30803E-02
rms(prec ) = 0.51670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
5.6917 2.6740 2.3847 1.7735 1.1209 1.1209 0.9076 0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.60108242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84319329
PAW double counting = 5894.62511761 -5833.18398065
entropy T*S EENTRO = 0.01394495
eigenvalues EBANDS = -566.86325640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30185042 eV
energy without entropy = -91.31579537 energy(sigma->0) = -91.30649874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1122237E-02 (-0.1684027E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0649083 magnetization
Broyden mixing:
rms(total) = 0.23099E-02 rms(broyden)= 0.23092E-02
rms(prec ) = 0.36676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
5.9745 2.7346 2.0486 2.0486 1.1432 1.1432 0.9398 0.9398 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.84835356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85157661
PAW double counting = 5898.36028598 -5836.92195638
entropy T*S EENTRO = 0.01393601
eigenvalues EBANDS = -566.62267452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30297266 eV
energy without entropy = -91.31690867 energy(sigma->0) = -91.30761800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1003549E-02 (-0.2176314E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0651075 magnetization
Broyden mixing:
rms(total) = 0.16115E-02 rms(broyden)= 0.16097E-02
rms(prec ) = 0.24948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
6.8347 3.1683 2.4908 2.0636 1.1604 1.1604 1.1115 0.9397 0.9397 1.0487
1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.73706282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84236625
PAW double counting = 5893.89170746 -5832.45141919
entropy T*S EENTRO = 0.01388985
eigenvalues EBANDS = -566.72767096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30397621 eV
energy without entropy = -91.31786606 energy(sigma->0) = -91.30860616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5118286E-03 (-0.4914005E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0650374 magnetization
Broyden mixing:
rms(total) = 0.13471E-02 rms(broyden)= 0.13470E-02
rms(prec ) = 0.18021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9768
7.1113 3.4221 2.5702 2.0020 1.6872 1.1505 1.1505 0.9655 0.9655 0.9465
0.9465 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.77564106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84381398
PAW double counting = 5895.48859600 -5834.04891224
entropy T*S EENTRO = 0.01390381
eigenvalues EBANDS = -566.69046172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30448804 eV
energy without entropy = -91.31839184 energy(sigma->0) = -91.30912264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1715732E-03 (-0.2448220E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0650477 magnetization
Broyden mixing:
rms(total) = 0.62652E-03 rms(broyden)= 0.62602E-03
rms(prec ) = 0.88277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0565
7.3701 4.1483 2.5367 2.5367 1.8451 1.0266 1.0266 1.1529 1.1529 1.0356
1.0356 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.75751982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84315835
PAW double counting = 5894.64783772 -5833.20794345
entropy T*S EENTRO = 0.01391376
eigenvalues EBANDS = -566.70831936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30465961 eV
energy without entropy = -91.31857337 energy(sigma->0) = -91.30929753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1683973E-03 (-0.2024507E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0649947 magnetization
Broyden mixing:
rms(total) = 0.26234E-03 rms(broyden)= 0.26203E-03
rms(prec ) = 0.36922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0405
7.6166 4.4526 2.6856 2.4305 1.9465 1.0160 1.0160 1.1600 1.1600 1.2496
1.0899 0.9472 0.9472 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.72988257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84191747
PAW double counting = 5893.81210063 -5832.37215017
entropy T*S EENTRO = 0.01391845
eigenvalues EBANDS = -566.73494501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30482801 eV
energy without entropy = -91.31874646 energy(sigma->0) = -91.30946749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2814636E-04 (-0.2821650E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0649490 magnetization
Broyden mixing:
rms(total) = 0.21066E-03 rms(broyden)= 0.21059E-03
rms(prec ) = 0.28903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1307
7.8789 4.7958 2.7994 2.7994 2.1620 1.9187 1.0354 1.0354 1.1670 1.1670
1.2947 1.1366 0.9432 0.9432 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.74189718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84274839
PAW double counting = 5894.30973190 -5832.86996789
entropy T*S EENTRO = 0.01391781
eigenvalues EBANDS = -566.72360239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30485615 eV
energy without entropy = -91.31877397 energy(sigma->0) = -91.30949542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.2286413E-04 (-0.3771954E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0649299 magnetization
Broyden mixing:
rms(total) = 0.10655E-03 rms(broyden)= 0.10644E-03
rms(prec ) = 0.13669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
7.9675 4.9910 3.0527 2.6364 2.0978 1.9903 1.0404 1.0404 1.1864 1.1864
1.1134 1.1134 0.9542 0.9542 0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.74255594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84279706
PAW double counting = 5894.27037192 -5832.83067757
entropy T*S EENTRO = 0.01391209
eigenvalues EBANDS = -566.72293978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30487902 eV
energy without entropy = -91.31879111 energy(sigma->0) = -91.30951638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3447776E-06 (-0.6554052E-07)
number of electron 50.0000030 magnetization
augmentation part 2.0649299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.22906201
-Hartree energ DENC = -3051.74142996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84272206
PAW double counting = 5894.24963828 -5832.80990658
entropy T*S EENTRO = 0.01391281
eigenvalues EBANDS = -566.72402918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30487936 eV
energy without entropy = -91.31879218 energy(sigma->0) = -91.30951697
--------------------------------------------------------------------------------------------------------
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 -79.7034 2 -79.7183 3 -79.7380 4 -79.7224 5 -93.1564
6 -93.1201 7 -93.1626 8 -93.1544 9 -39.6714 10 -39.6431
11 -39.7036 12 -39.6490 13 -39.7124 14 -39.6651 15 -40.5178
16 -39.6569 17 -39.6061 18 -40.5164
E-fermi : -5.6647 XC(G=0): -2.5845 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3108 2.00000
2 -23.8039 2.00000
3 -23.7690 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.571 0.056 0.021 -0.005 -0.071 -0.026 0.006
-0.044 0.056 -10.255 0.012 -0.036 12.668 -0.017 0.048
-0.016 0.021 0.012 -10.253 0.063 -0.017 12.666 -0.084
0.004 -0.005 -0.036 0.063 -10.348 0.048 -0.084 12.793
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0.020 -0.026 -0.017 12.666 -0.084 0.022 -15.566 0.114
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total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.156 0.054 -0.012 0.063 0.022 -0.005
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0.156 0.144 2.263 -0.027 0.074 0.281 -0.017 0.049
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-0.005 -0.003 0.049 -0.085 0.413 0.014 -0.024 0.077
------------------------ 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 238.60242 1310.49287 -464.86828 -127.97018 -146.17426 -680.70335
Hartree 913.11611 1742.64279 395.97846 -86.22178 -89.27645 -440.76565
E(xc) -204.56593 -203.93256 -204.93783 -0.09280 -0.17939 -0.61207
Local -1728.97343 -3609.83113 -522.79257 211.28060 227.78398 1097.86925
n-local 14.86774 13.25598 15.51761 0.51930 -0.01856 0.59050
augment 7.57845 7.00138 8.06541 0.07357 0.23930 0.75640
Kinetic 748.84954 729.90002 762.66749 2.27607 7.93223 23.11775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9920502 -2.9376015 -2.8366616 -0.1352164 0.3068537 0.2528354
in kB -4.7937950 -4.7065586 -4.5448349 -0.2166407 0.4916340 0.4050872
external PRESSURE = -4.6817295 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.188E+03 0.468E+02 0.479E+02 -.206E+03 -.534E+02 -.186E+01 0.181E+02 0.672E+01 0.109E-03 -.486E-04 -.100E-03
-.156E+03 -.486E+02 0.980E+02 0.164E+03 0.509E+02 -.103E+03 -.817E+01 -.240E+01 0.469E+01 0.952E-04 0.108E-03 -.130E-03
0.946E+02 0.428E+02 -.175E+03 -.942E+02 -.460E+02 0.192E+03 -.294E+00 0.340E+01 -.167E+02 -.201E-03 -.536E-04 0.391E-03
0.121E+03 -.148E+03 0.637E+02 -.137E+03 0.157E+03 -.761E+02 0.162E+02 -.968E+01 0.124E+02 0.206E-03 0.142E-03 -.771E-04
0.104E+03 0.139E+03 -.318E+02 -.107E+03 -.142E+03 0.320E+02 0.289E+01 0.257E+01 -.309E+00 -.375E-04 -.101E-03 0.445E-04
-.167E+03 0.754E+02 0.453E+02 0.170E+03 -.770E+02 -.454E+02 -.357E+01 0.184E+01 0.966E-01 -.120E-03 0.525E-03 -.111E-03
0.107E+03 -.915E+02 -.126E+03 -.108E+03 0.938E+02 0.128E+03 0.120E+01 -.233E+01 -.237E+01 0.143E-04 0.109E-03 0.112E-03
-.657E+02 -.149E+03 0.876E+02 0.672E+02 0.152E+03 -.890E+02 -.141E+01 -.276E+01 0.134E+01 0.221E-03 -.402E-03 -.328E-04
0.798E+01 0.363E+02 -.380E+02 -.790E+01 -.385E+02 0.403E+02 -.256E-01 0.216E+01 -.238E+01 -.233E-04 -.373E-04 0.235E-04
0.429E+02 0.204E+02 0.271E+02 -.453E+02 -.209E+02 -.292E+02 0.229E+01 0.556E+00 0.212E+01 -.859E-05 -.101E-04 0.127E-04
-.286E+02 0.218E+02 0.429E+02 0.298E+02 -.230E+02 -.458E+02 -.112E+01 0.109E+01 0.285E+01 -.553E-05 0.222E-04 -.236E-04
-.453E+02 0.106E+02 -.277E+02 0.478E+02 -.108E+02 0.302E+02 -.221E+01 0.232E+00 -.235E+01 -.489E-05 0.353E-04 -.796E-06
0.503E+02 -.148E+02 -.123E+02 -.534E+02 0.154E+02 0.123E+02 0.315E+01 -.481E+00 -.818E-01 0.556E-05 -.887E-05 0.473E-04
-.883E+01 -.269E+02 -.477E+02 0.103E+02 0.283E+02 0.502E+02 -.148E+01 -.144E+01 -.242E+01 -.591E-05 0.246E-04 0.460E-04
-.493E+00 -.772E+01 0.196E+02 0.269E+01 0.106E+02 -.235E+02 -.214E+01 -.279E+01 0.370E+01 0.164E-04 -.212E-04 0.292E-04
0.159E+01 -.237E+02 0.494E+02 -.218E+01 0.246E+02 -.524E+02 0.553E+00 -.917E+00 0.301E+01 0.245E-04 -.784E-06 -.955E-05
-.340E+02 -.380E+02 -.119E+02 0.357E+02 0.400E+02 0.133E+02 -.188E+01 -.206E+01 -.143E+01 -.324E-04 -.160E-04 -.291E-04
0.182E+02 0.604E+01 -.156E+02 -.204E+02 -.896E+01 0.193E+02 0.214E+01 0.284E+01 -.369E+01 0.402E-04 0.129E-04 0.244E-05
-----------------------------------------------------------------------------------------------
-.430E+01 -.793E+01 -.524E+01 -.355E-14 0.338E-13 -.142E-13 0.429E+01 0.794E+01 0.522E+01 0.293E-03 0.279E-03 0.195E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81667 2.04451 5.02914 -0.283837 0.008334 0.114897
5.73568 4.50221 4.32219 0.047176 -0.158392 0.018289
3.16025 3.55942 6.58231 0.083856 0.143133 -0.059984
3.50633 5.81257 5.07856 0.059847 -0.057370 -0.063097
3.39303 2.09929 5.86490 0.069139 0.008138 -0.067821
6.11622 2.92127 4.55231 -0.043012 0.287023 -0.013420
2.89575 5.17977 6.47070 -0.051994 -0.042964 0.086776
4.96589 5.94405 4.31875 0.062195 0.091317 -0.043906
3.40989 1.09897 6.96250 0.059760 -0.011479 -0.049894
2.31277 1.84178 4.87554 -0.059091 -0.013180 0.028259
6.61874 2.41198 3.26034 0.001131 -0.165821 -0.116396
7.13192 2.82140 5.61946 0.197774 0.040303 0.122789
1.42624 5.41020 6.50136 0.041481 0.048735 -0.076557
3.58528 5.84801 7.60574 -0.007803 -0.060413 0.100049
3.38884 9.17263 4.89970 0.063773 0.070581 -0.133396
4.70503 6.36897 2.91697 -0.037175 -0.040978 0.035312
5.85536 6.92714 5.01141 -0.145039 -0.061561 0.027775
3.07698 8.76100 5.43869 -0.058181 -0.085406 0.090326
-----------------------------------------------------------------------------------
total drift: -0.012876 0.003145 -0.016278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3048793630 eV
energy without entropy= -91.3187921753 energy(sigma->0) = -91.30951697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.213
2 1.231 2.987 0.004 4.222
3 1.235 2.975 0.005 4.215
4 1.239 2.965 0.005 4.209
5 0.673 0.951 0.303 1.926
6 0.672 0.960 0.312 1.944
7 0.673 0.956 0.304 1.933
8 0.671 0.953 0.307 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.448
User time (sec): 157.572
System time (sec): 0.876
Elapsed time (sec): 158.579
Maximum memory used (kb): 893028.
Average memory used (kb): N/A
Minor page faults: 150837
Major page faults: 0
Voluntary context switches: 3261