./iterations/neb0_image04_iter85_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 00:26:30
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 0.467 0.232 0.487- 5 1.64 6 1.65
2 0.517 0.484 0.404- 6 1.64 8 1.65
3 0.323 0.359 0.679- 7 1.64 5 1.65
4 0.343 0.605 0.577- 18 0.98 7 1.66
5 0.330 0.230 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.338 0.439- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.279 0.515 0.701- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.526 0.649 0.402- 16 1.47 17 1.48 15 1.52 2 1.65
9 0.329 0.107 0.661- 5 1.49
10 0.214 0.234 0.485- 5 1.49
11 0.649 0.282 0.317- 6 1.49
12 0.682 0.351 0.551- 6 1.50
13 0.132 0.531 0.696- 7 1.48
14 0.339 0.561 0.828- 7 1.48
15 0.399 0.732 0.392- 8 1.52
16 0.591 0.682 0.274- 8 1.47
17 0.605 0.697 0.518- 8 1.48
18 0.300 0.684 0.542- 4 0.98
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)
0.467055520 0.232265040 0.487266710
0.516885810 0.484204670 0.403967090
0.323076020 0.358987660 0.679255250
0.343420540 0.604617680 0.577307780
0.330232180 0.229768510 0.577229380
0.583965890 0.338168280 0.438805060
0.279172820 0.515113620 0.700818870
0.526390510 0.649138490 0.402085960
0.328975520 0.107047050 0.661307140
0.213774030 0.234129340 0.484747870
0.648916370 0.281925290 0.316816110
0.681866890 0.350539460 0.551226210
0.131842390 0.530762870 0.696379180
0.339185950 0.560943360 0.827667680
0.398999290 0.731723470 0.392408180
0.591199450 0.681567800 0.273902380
0.605302580 0.697175280 0.518328160
0.299824380 0.684440080 0.541538970
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)
0.46705552 0.23226504 0.48726671
0.51688581 0.48420467 0.40396709
0.32307602 0.35898766 0.67925525
0.34342054 0.60461768 0.57730778
0.33023218 0.22976851 0.57722938
0.58396589 0.33816828 0.43880506
0.27917282 0.51511362 0.70081887
0.52639051 0.64913849 0.40208596
0.32897552 0.10704705 0.66130714
0.21377403 0.23412934 0.48474787
0.64891637 0.28192529 0.31681611
0.68186689 0.35053946 0.55122621
0.13184239 0.53076287 0.69637918
0.33918595 0.56094336 0.82766768
0.39899929 0.73172347 0.39240818
0.59119945 0.68156780 0.27390238
0.60530258 0.69717528 0.51832816
0.29982438 0.68444008 0.54153897
position of ions in cartesian coordinates (Angst):
4.67055520 2.32265040 4.87266710
5.16885810 4.84204670 4.03967090
3.23076020 3.58987660 6.79255250
3.43420540 6.04617680 5.77307780
3.30232180 2.29768510 5.77229380
5.83965890 3.38168280 4.38805060
2.79172820 5.15113620 7.00818870
5.26390510 6.49138490 4.02085960
3.28975520 1.07047050 6.61307140
2.13774030 2.34129340 4.84747870
6.48916370 2.81925290 3.16816110
6.81866890 3.50539460 5.51226210
1.31842390 5.30762870 6.96379180
3.39185950 5.60943360 8.27667680
3.98999290 7.31723470 3.92408180
5.91199450 6.81567800 2.73902380
6.05302580 6.97175280 5.18328160
2.99824380 6.84440080 5.41538970
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4061 (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 : 632
total energy-change (2. order) : 0.3704480E+03 (-0.1431271E+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 = 1053.52805620
-Hartree energ DENC = -2846.71718000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23536354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00279684
eigenvalues EBANDS = -269.32024906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.44801184 eV
energy without entropy = 370.45080867 energy(sigma->0) = 370.44894411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3654298E+03 (-0.3516785E+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 = 1053.52805620
-Hartree energ DENC = -2846.71718000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23536354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00364195
eigenvalues EBANDS = -634.75652607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.01817362 eV
energy without entropy = 5.01453167 energy(sigma->0) = 5.01695963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1003975E+03 (-0.1000734E+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 = 1053.52805620
-Hartree energ DENC = -2846.71718000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23536354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02589779
eigenvalues EBANDS = -735.17624651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37929098 eV
energy without entropy = -95.40518878 energy(sigma->0) = -95.38792358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4413207E+01 (-0.4403153E+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 = 1053.52805620
-Hartree energ DENC = -2846.71718000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23536354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03722340
eigenvalues EBANDS = -739.60077885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79249771 eV
energy without entropy = -99.82972111 energy(sigma->0) = -99.80490551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8504611E-01 (-0.8500463E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6671832 magnetization
Broyden mixing:
rms(total) = 0.22153E+01 rms(broyden)= 0.22143E+01
rms(prec ) = 0.27230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -2846.71718000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23536354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03665281
eigenvalues EBANDS = -739.68525436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87754382 eV
energy without entropy = -99.91419663 energy(sigma->0) = -99.88976142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8479474E+01 (-0.2988794E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1140226 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
1.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -2948.86955513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86110242
PAW double counting = 3098.31166263 -3036.71067784
entropy T*S EENTRO = 0.02343428
eigenvalues EBANDS = -634.17724315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39806939 eV
energy without entropy = -91.42150367 energy(sigma->0) = -91.40588082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8534802E+00 (-0.1741238E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0270481 magnetization
Broyden mixing:
rms(total) = 0.47915E+00 rms(broyden)= 0.47909E+00
rms(prec ) = 0.58832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1280 1.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -2975.78667347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96460854
PAW double counting = 4716.41027668 -4654.93183807
entropy T*S EENTRO = 0.02001600
eigenvalues EBANDS = -608.38418628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54458921 eV
energy without entropy = -90.56460521 energy(sigma->0) = -90.55126121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3989247E+00 (-0.5637951E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0488414 magnetization
Broyden mixing:
rms(total) = 0.16345E+00 rms(broyden)= 0.16344E+00
rms(prec ) = 0.22876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1868 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -2991.48831239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21598124
PAW double counting = 5431.91601230 -5370.44407246
entropy T*S EENTRO = 0.01798182
eigenvalues EBANDS = -593.52646239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14566447 eV
energy without entropy = -90.16364630 energy(sigma->0) = -90.15165841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9403536E-01 (-0.1327203E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0521584 magnetization
Broyden mixing:
rms(total) = 0.43694E-01 rms(broyden)= 0.43672E-01
rms(prec ) = 0.91420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.4100 1.1057 1.1057 1.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3007.77641077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22022400
PAW double counting = 5716.51467782 -5655.09558892
entropy T*S EENTRO = 0.01520913
eigenvalues EBANDS = -578.09294777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05162911 eV
energy without entropy = -90.06683824 energy(sigma->0) = -90.05669882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9321228E-02 (-0.5753350E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0404992 magnetization
Broyden mixing:
rms(total) = 0.34940E-01 rms(broyden)= 0.34925E-01
rms(prec ) = 0.59288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.3492 2.3492 0.9386 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3017.71234970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62249179
PAW double counting = 5750.68591564 -5689.28119013
entropy T*S EENTRO = 0.01339006
eigenvalues EBANDS = -568.53377294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04230788 eV
energy without entropy = -90.05569795 energy(sigma->0) = -90.04677124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4230847E-02 (-0.1362116E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0466992 magnetization
Broyden mixing:
rms(total) = 0.13877E-01 rms(broyden)= 0.13871E-01
rms(prec ) = 0.32884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.6370 2.1801 0.9714 1.2127 1.1767 1.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3018.44680350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52084928
PAW double counting = 5677.10527463 -5615.65414389
entropy T*S EENTRO = 0.01346379
eigenvalues EBANDS = -567.74838643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04653873 eV
energy without entropy = -90.06000252 energy(sigma->0) = -90.05102666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2060198E-02 (-0.4620262E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0479009 magnetization
Broyden mixing:
rms(total) = 0.13663E-01 rms(broyden)= 0.13660E-01
rms(prec ) = 0.24621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
2.7031 2.7031 0.9495 1.2010 1.2010 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3021.20699527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61323910
PAW double counting = 5687.77239819 -5626.31590884
entropy T*S EENTRO = 0.01328051
eigenvalues EBANDS = -565.08782002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04859893 eV
energy without entropy = -90.06187943 energy(sigma->0) = -90.05302576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3560531E-02 (-0.2229494E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0455888 magnetization
Broyden mixing:
rms(total) = 0.75037E-02 rms(broyden)= 0.75014E-02
rms(prec ) = 0.14721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7358
3.9347 2.3746 2.3746 0.9368 1.0921 1.0921 1.0405 1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3022.52590153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62120951
PAW double counting = 5680.98083647 -5619.52202335
entropy T*S EENTRO = 0.01294166
eigenvalues EBANDS = -563.78242961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05215946 eV
energy without entropy = -90.06510111 energy(sigma->0) = -90.05647334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3490313E-02 (-0.1225589E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0446541 magnetization
Broyden mixing:
rms(total) = 0.62234E-02 rms(broyden)= 0.62217E-02
rms(prec ) = 0.93998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
4.5570 2.4427 2.4427 1.1821 1.1821 1.0867 0.8973 0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.04147471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66152490
PAW double counting = 5693.74708448 -5632.28748080
entropy T*S EENTRO = 0.01285544
eigenvalues EBANDS = -562.31136649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05564977 eV
energy without entropy = -90.06850521 energy(sigma->0) = -90.05993492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2585732E-02 (-0.4095318E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0443143 magnetization
Broyden mixing:
rms(total) = 0.37989E-02 rms(broyden)= 0.37982E-02
rms(prec ) = 0.58763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
5.7559 2.7174 2.1976 1.6805 1.0748 1.0748 1.1228 1.1228 0.9290 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.35718427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66232648
PAW double counting = 5689.72282720 -5628.26513828
entropy T*S EENTRO = 0.01289644
eigenvalues EBANDS = -561.99717049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05823550 eV
energy without entropy = -90.07113195 energy(sigma->0) = -90.06253432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1415838E-02 (-0.4978134E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0457175 magnetization
Broyden mixing:
rms(total) = 0.30453E-02 rms(broyden)= 0.30426E-02
rms(prec ) = 0.43068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
6.1897 3.0727 2.4967 1.9551 1.0981 1.0981 1.1768 1.1768 1.1190 0.9141
0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.19741723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64480876
PAW double counting = 5684.42438763 -5622.96380013
entropy T*S EENTRO = 0.01294495
eigenvalues EBANDS = -562.14378273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05965134 eV
energy without entropy = -90.07259629 energy(sigma->0) = -90.06396633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.9922479E-03 (-0.2018253E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0456886 magnetization
Broyden mixing:
rms(total) = 0.14541E-02 rms(broyden)= 0.14533E-02
rms(prec ) = 0.18749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
6.7686 3.4951 2.5253 2.1820 1.0875 1.0875 1.4233 1.1346 1.1346 0.8939
0.8939 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.25187864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64481203
PAW double counting = 5686.96104214 -5625.50150737
entropy T*S EENTRO = 0.01289879
eigenvalues EBANDS = -562.08921793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06064359 eV
energy without entropy = -90.07354238 energy(sigma->0) = -90.06494319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2745999E-03 (-0.3750124E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0456029 magnetization
Broyden mixing:
rms(total) = 0.80375E-03 rms(broyden)= 0.80346E-03
rms(prec ) = 0.10484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
7.3101 3.9226 2.5287 2.5287 1.8152 1.0842 1.0842 1.1427 1.1427 1.0238
1.0238 0.9014 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.22580495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64316152
PAW double counting = 5687.66857664 -5626.20912768
entropy T*S EENTRO = 0.01290857
eigenvalues EBANDS = -562.11383969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06091819 eV
energy without entropy = -90.07382676 energy(sigma->0) = -90.06522105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1525194E-03 (-0.2716341E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0453579 magnetization
Broyden mixing:
rms(total) = 0.37635E-03 rms(broyden)= 0.37594E-03
rms(prec ) = 0.50383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.4764 4.2315 2.6210 2.4050 1.8670 1.0815 1.0815 1.1349 1.1349 1.2531
0.9865 0.9865 0.8983 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.22788688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64400476
PAW double counting = 5689.15906660 -5627.69984969
entropy T*S EENTRO = 0.01291193
eigenvalues EBANDS = -562.11252484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06107071 eV
energy without entropy = -90.07398264 energy(sigma->0) = -90.06537469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.3218972E-04 (-0.2637121E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0453307 magnetization
Broyden mixing:
rms(total) = 0.35327E-03 rms(broyden)= 0.35323E-03
rms(prec ) = 0.44253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
7.6659 4.5009 2.6249 2.4121 2.0437 1.5784 1.0937 1.0937 1.1515 1.1515
1.1037 1.1037 0.9475 0.9475 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.23011087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64419178
PAW double counting = 5689.13871331 -5627.67949900
entropy T*S EENTRO = 0.01290832
eigenvalues EBANDS = -562.11051384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06110290 eV
energy without entropy = -90.07401122 energy(sigma->0) = -90.06540567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3223052E-04 (-0.4746938E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0453701 magnetization
Broyden mixing:
rms(total) = 0.26259E-03 rms(broyden)= 0.26251E-03
rms(prec ) = 0.32989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0348
7.8170 4.7541 2.9338 2.5372 2.2777 1.7198 1.0748 1.0748 1.1550 1.1550
1.1486 1.1486 0.9958 0.9958 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.22403471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64387589
PAW double counting = 5688.56558541 -5627.10621314
entropy T*S EENTRO = 0.01290772
eigenvalues EBANDS = -562.11646371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06113513 eV
energy without entropy = -90.07404285 energy(sigma->0) = -90.06543770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8309946E-05 (-0.1676665E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0453701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.52805620
-Hartree energ DENC = -3024.21916696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64361529
PAW double counting = 5688.26005462 -5626.80057009
entropy T*S EENTRO = 0.01291159
eigenvalues EBANDS = -562.12119529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06114344 eV
energy without entropy = -90.07405503 energy(sigma->0) = -90.06544730
--------------------------------------------------------------------------------------------------------
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 -79.6146 2 -79.4246 3 -79.7615 4 -79.8942 5 -93.1193
6 -93.0369 7 -93.1313 8 -92.5673 9 -39.6982 10 -39.6089
11 -39.5594 12 -39.4979 13 -39.8153 14 -39.7203 15 -39.4848
16 -39.2358 17 -39.4940 18 -44.1066
E-fermi : -5.6027 XC(G=0): -2.6164 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4221 2.00000
2 -23.9851 2.00000
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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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-16.744 20.545 0.060 0.026 -0.014 -0.076 -0.033 0.018
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-0.021 0.026 0.017 -10.241 0.063 -0.023 12.648 -0.085
0.011 -0.014 -0.043 0.063 -10.316 0.057 -0.085 12.749
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0.026 -0.033 -0.023 12.648 -0.085 0.031 -15.541 0.114
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total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.166 0.072 -0.041 0.067 0.029 -0.016
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-0.016 -0.007 0.058 -0.085 0.393 0.017 -0.024 0.072
------------------------ 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 -67.58772 1225.45174 -104.33812 -48.58578 -121.34588 -689.47261
Hartree 705.56134 1610.20071 708.46100 -25.70747 -63.98863 -494.18533
E(xc) -204.42883 -203.51872 -204.54543 -0.08641 -0.24818 -0.48622
Local -1224.89590 -3379.25564 -1199.12689 66.73245 175.32156 1172.54251
n-local 15.03786 16.34044 16.73638 -1.08824 -0.13778 0.98093
augment 7.86582 5.96781 8.03924 0.64683 0.58150 0.25807
Kinetic 759.02387 713.10100 765.90349 9.28835 9.84180 8.87173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8905083 -4.1796184 -1.3372674 1.1997337 0.0243841 -1.4909183
in kB -3.0289295 -6.6964899 -2.1425395 1.9221862 0.0390676 -2.3887155
external PRESSURE = -3.9559863 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
-----------------------------------------------------------------------------------------------
-.517E+02 0.197E+03 0.665E+02 0.563E+02 -.217E+03 -.750E+02 -.454E+01 0.195E+02 0.843E+01 -.168E-05 -.943E-04 -.721E-04
-.460E+02 -.335E+02 0.140E+03 0.315E+02 0.300E+02 -.146E+03 0.145E+02 0.318E+01 0.632E+01 0.185E-03 0.710E-04 -.218E-03
0.552E+02 0.741E+02 -.176E+03 -.477E+02 -.806E+02 0.192E+03 -.752E+01 0.640E+01 -.157E+02 -.271E-03 -.162E-03 0.512E-04
0.370E+02 -.137E+03 -.125E+02 -.855E+01 0.123E+03 0.337E+01 -.287E+02 0.148E+02 0.924E+01 -.177E-03 0.205E-03 0.210E-03
0.112E+03 0.146E+03 -.112E+02 -.114E+03 -.148E+03 0.104E+02 0.246E+01 0.224E+01 0.843E+00 -.456E-03 -.108E-03 0.215E-03
-.171E+03 0.593E+02 0.471E+02 0.175E+03 -.598E+02 -.469E+02 -.390E+01 0.735E+00 -.168E+00 0.231E-03 0.466E-03 -.283E-03
0.107E+03 -.673E+02 -.145E+03 -.109E+03 0.695E+02 0.147E+03 0.200E+01 -.220E+01 -.214E+01 -.208E-03 -.676E-04 0.294E-03
-.549E+02 -.148E+03 0.600E+02 0.586E+02 0.153E+03 -.621E+02 -.391E+01 -.448E+01 0.207E+01 0.726E-04 -.144E-03 -.134E-03
0.952E+01 0.429E+02 -.268E+02 -.949E+01 -.455E+02 0.286E+02 0.298E-01 0.262E+01 -.181E+01 -.519E-04 -.361E-04 -.142E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.158E+02 -.292E+02 0.246E+01 -.938E-01 0.198E+01 -.299E-04 -.263E-04 0.240E-04
-.321E+02 0.214E+02 0.395E+02 0.334E+02 -.226E+02 -.420E+02 -.138E+01 0.118E+01 0.259E+01 0.405E-04 -.154E-04 -.167E-04
-.467E+02 0.426E+01 -.276E+02 0.487E+02 -.393E+01 0.298E+02 -.203E+01 -.230E+00 -.235E+01 0.559E-04 0.547E-05 -.253E-04
0.513E+02 -.106E+02 -.128E+02 -.546E+02 0.109E+02 0.127E+02 0.316E+01 -.333E+00 0.110E+00 -.938E-05 -.805E-05 0.442E-04
-.710E+01 -.195E+02 -.491E+02 0.844E+01 0.205E+02 0.521E+02 -.135E+01 -.103E+01 -.278E+01 -.410E-04 0.213E-04 0.231E-04
0.209E+02 -.371E+02 0.237E+02 -.229E+02 0.384E+02 -.242E+02 0.230E+01 -.163E+01 0.293E+00 0.708E-04 0.299E-04 -.246E-04
-.223E+02 -.218E+02 0.389E+02 0.240E+02 0.226E+02 -.420E+02 -.134E+01 -.699E+00 0.279E+01 -.129E-04 0.111E-04 0.275E-04
-.346E+02 -.288E+02 -.223E+02 0.363E+02 0.299E+02 0.248E+02 -.165E+01 -.101E+01 -.248E+01 -.372E-04 0.120E-04 -.660E-04
0.533E+02 -.887E+02 0.298E+02 -.567E+02 0.950E+02 -.327E+02 0.341E+01 -.666E+01 0.315E+01 -.749E-04 0.183E-03 -.422E-04
-----------------------------------------------------------------------------------------------
0.259E+02 -.323E+02 -.104E+02 -.142E-13 -.426E-13 0.711E-14 -.259E+02 0.323E+02 0.104E+02 -.715E-03 0.342E-03 -.707E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67056 2.32265 4.87267 0.124300 0.064617 -0.065404
5.16886 4.84205 4.03967 0.097218 -0.291396 -0.100918
3.23076 3.58988 6.79255 0.013672 -0.014713 0.018442
3.43421 6.04618 5.77308 -0.244577 0.313026 0.128004
3.30232 2.29769 5.77229 -0.160926 0.042435 0.006972
5.83966 3.38168 4.38805 -0.064143 0.192365 0.009790
2.79173 5.15114 7.00819 0.020321 0.017642 -0.041810
5.26391 6.49138 4.02086 -0.247523 0.138308 -0.026331
3.28976 1.07047 6.61307 0.054578 0.014994 -0.037975
2.13774 2.34129 4.84748 -0.063773 -0.023084 -0.004028
6.48916 2.81925 3.16816 -0.093777 0.015180 0.071074
6.81867 3.50539 5.51226 -0.017296 0.093238 -0.089427
1.31842 5.30763 6.96379 -0.188044 -0.038675 0.099820
3.39186 5.60943 8.27668 -0.011890 -0.036933 0.226956
3.98999 7.31723 3.92408 0.289504 -0.311310 -0.166655
5.91199 6.81568 2.73902 0.400299 0.109380 -0.284299
6.05303 6.97175 5.18328 0.085387 0.080573 0.011189
2.99824 6.84440 5.41539 0.006669 -0.365647 0.244597
-----------------------------------------------------------------------------------
total drift: -0.003651 0.009222 -0.014222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0611434393 eV
energy without entropy= -90.0740550282 energy(sigma->0) = -90.06544730
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.975 0.005 4.212
3 1.235 2.976 0.005 4.216
4 1.245 2.958 0.010 4.212
5 0.672 0.958 0.307 1.936
6 0.669 0.949 0.302 1.920
7 0.676 0.969 0.304 1.948
8 0.681 0.962 0.210 1.853
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.155 0.001 0.000 0.155
17 0.152 0.001 0.000 0.152
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
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): 158.811
User time (sec): 157.923
System time (sec): 0.888
Elapsed time (sec): 158.938
Maximum memory used (kb): 884292.
Average memory used (kb): N/A
Minor page faults: 167785
Major page faults: 0
Voluntary context switches: 2754