./iterations/neb0_image04_iter86_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 00:29:18
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 1.65
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 1.65
8 0.527 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)
0.467018010 0.232278380 0.487347370
0.516817210 0.484232650 0.403927990
0.323065150 0.358881030 0.679356480
0.343424710 0.604592830 0.577350760
0.330199710 0.229732790 0.577262200
0.583924660 0.338249320 0.438862810
0.279159550 0.515073280 0.700798270
0.526572490 0.649242180 0.402022200
0.328987810 0.106912120 0.661205260
0.213738300 0.234106760 0.484772130
0.648813140 0.282040180 0.316822930
0.681916540 0.350567950 0.551262930
0.131809450 0.530838840 0.696249860
0.339270400 0.560938720 0.827652340
0.399105910 0.731798870 0.392422750
0.591282840 0.681540030 0.273850380
0.605291220 0.697290010 0.518314030
0.299689000 0.684202020 0.541577310
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)
0.46701801 0.23227838 0.48734737
0.51681721 0.48423265 0.40392799
0.32306515 0.35888103 0.67935648
0.34342471 0.60459283 0.57735076
0.33019971 0.22973279 0.57726220
0.58392466 0.33824932 0.43886281
0.27915955 0.51507328 0.70079827
0.52657249 0.64924218 0.40202220
0.32898781 0.10691212 0.66120526
0.21373830 0.23410676 0.48477213
0.64881314 0.28204018 0.31682293
0.68191654 0.35056795 0.55126293
0.13180945 0.53083884 0.69624986
0.33927040 0.56093872 0.82765234
0.39910591 0.73179887 0.39242275
0.59128284 0.68154003 0.27385038
0.60529122 0.69729001 0.51831403
0.29968900 0.68420202 0.54157731
position of ions in cartesian coordinates (Angst):
4.67018010 2.32278380 4.87347370
5.16817210 4.84232650 4.03927990
3.23065150 3.58881030 6.79356480
3.43424710 6.04592830 5.77350760
3.30199710 2.29732790 5.77262200
5.83924660 3.38249320 4.38862810
2.79159550 5.15073280 7.00798270
5.26572490 6.49242180 4.02022200
3.28987810 1.06912120 6.61205260
2.13738300 2.34106760 4.84772130
6.48813140 2.82040180 3.16822930
6.81916540 3.50567950 5.51262930
1.31809450 5.30838840 6.96249860
3.39270400 5.60938720 8.27652340
3.99105910 7.31798870 3.92422750
5.91282840 6.81540030 2.73850380
6.05291220 6.97290010 5.18314030
2.99689000 6.84202020 5.41577310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4059 (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) : 0.3704375E+03 (-0.1431272E+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 = 1053.20704961
-Hartree energ DENC = -2846.39966811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23382906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00279466
eigenvalues EBANDS = -269.32573646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.43749744 eV
energy without entropy = 370.44029210 energy(sigma->0) = 370.43842899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3660653E+03 (-0.3533053E+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 = 1053.20704961
-Hartree energ DENC = -2846.39966811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23382906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00405600
eigenvalues EBANDS = -635.39786627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.37221828 eV
energy without entropy = 4.36816228 energy(sigma->0) = 4.37086628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9986952E+02 (-0.9955455E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -2846.39966811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23382906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645286
eigenvalues EBANDS = -735.28978368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49730226 eV
energy without entropy = -95.52375512 energy(sigma->0) = -95.50611988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4299374E+01 (-0.4289142E+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 = 1053.20704961
-Hartree energ DENC = -2846.39966811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23382906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03727651
eigenvalues EBANDS = -739.59998153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79667646 eV
energy without entropy = -99.83395297 energy(sigma->0) = -99.80910197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8261102E-01 (-0.8257419E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6673837 magnetization
Broyden mixing:
rms(total) = 0.22155E+01 rms(broyden)= 0.22145E+01
rms(prec ) = 0.27232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -2846.39966811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23382906
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03670675
eigenvalues EBANDS = -739.68202279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87928748 eV
energy without entropy = -99.91599423 energy(sigma->0) = -99.89152307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) : 0.8480372E+01 (-0.2990566E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1139848 magnetization
Broyden mixing:
rms(total) = 0.11583E+01 rms(broyden)= 0.11580E+01
rms(prec ) = 0.12947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
1.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -2948.56700133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86059380
PAW double counting = 3098.25701760 -3036.65593438
entropy T*S EENTRO = 0.02337681
eigenvalues EBANDS = -634.15916848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39891517 eV
energy without entropy = -91.42229198 energy(sigma->0) = -91.40670744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8530296E+00 (-0.1740648E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0270148 magnetization
Broyden mixing:
rms(total) = 0.47918E+00 rms(broyden)= 0.47912E+00
rms(prec ) = 0.58836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
1.1281 1.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -2975.47697690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96333462
PAW double counting = 4715.73972425 -4654.26105239
entropy T*S EENTRO = 0.02004199
eigenvalues EBANDS = -608.37315800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54588562 eV
energy without entropy = -90.56592762 energy(sigma->0) = -90.55256629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3989109E+00 (-0.5635699E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0488160 magnetization
Broyden mixing:
rms(total) = 0.16356E+00 rms(broyden)= 0.16355E+00
rms(prec ) = 0.22888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1865 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -2991.18096575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21456730
PAW double counting = 5430.71807716 -5369.24580501
entropy T*S EENTRO = 0.01800713
eigenvalues EBANDS = -593.51305636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14697472 eV
energy without entropy = -90.16498185 energy(sigma->0) = -90.15297710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9412807E-01 (-0.1327716E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0521272 magnetization
Broyden mixing:
rms(total) = 0.43706E-01 rms(broyden)= 0.43684E-01
rms(prec ) = 0.91444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.4094 1.1057 1.1057 1.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3007.47531744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21907050
PAW double counting = 5715.05621793 -5653.63678136
entropy T*S EENTRO = 0.01520648
eigenvalues EBANDS = -578.07344357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05284665 eV
energy without entropy = -90.06805314 energy(sigma->0) = -90.05791548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9340179E-02 (-0.5746290E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0404878 magnetization
Broyden mixing:
rms(total) = 0.34945E-01 rms(broyden)= 0.34930E-01
rms(prec ) = 0.59343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
2.3459 2.3459 0.9392 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3017.39124021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62062364
PAW double counting = 5749.17867500 -5687.77356180
entropy T*S EENTRO = 0.01337967
eigenvalues EBANDS = -568.53358359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04350648 eV
energy without entropy = -90.05688615 energy(sigma->0) = -90.04796637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4246758E-02 (-0.1372232E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0467422 magnetization
Broyden mixing:
rms(total) = 0.13929E-01 rms(broyden)= 0.13924E-01
rms(prec ) = 0.32974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
2.6338 2.1862 0.9714 1.2073 1.1755 1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3018.12677411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51878995
PAW double counting = 5675.53967312 -5614.08804624
entropy T*S EENTRO = 0.01344650
eigenvalues EBANDS = -567.74704327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04775323 eV
energy without entropy = -90.06119973 energy(sigma->0) = -90.05223540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2017105E-02 (-0.4617324E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0478786 magnetization
Broyden mixing:
rms(total) = 0.13691E-01 rms(broyden)= 0.13688E-01
rms(prec ) = 0.24680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.7027 2.7027 0.9490 1.2006 1.2006 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3020.90190442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61195068
PAW double counting = 5686.34118814 -5624.88436949
entropy T*S EENTRO = 0.01325630
eigenvalues EBANDS = -565.07209235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04977034 eV
energy without entropy = -90.06302664 energy(sigma->0) = -90.05418911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3573389E-02 (-0.2296808E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0455121 magnetization
Broyden mixing:
rms(total) = 0.75224E-02 rms(broyden)= 0.75200E-02
rms(prec ) = 0.14741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
3.9290 2.3762 2.3762 0.9376 1.0941 1.0941 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3022.23823429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62070577
PAW double counting = 5679.76715087 -5618.30804750
entropy T*S EENTRO = 0.01291937
eigenvalues EBANDS = -563.75003876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05334373 eV
energy without entropy = -90.06626310 energy(sigma->0) = -90.05765018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3496176E-02 (-0.1226916E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0446111 magnetization
Broyden mixing:
rms(total) = 0.62807E-02 rms(broyden)= 0.62789E-02
rms(prec ) = 0.94596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7453
4.5522 2.4417 2.4417 1.1827 1.1827 1.0834 0.8978 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.74811467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66069307
PAW double counting = 5692.36366548 -5630.90365214
entropy T*S EENTRO = 0.01283428
eigenvalues EBANDS = -562.28446673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05683990 eV
energy without entropy = -90.06967418 energy(sigma->0) = -90.06111799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2561532E-02 (-0.4093858E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0442964 magnetization
Broyden mixing:
rms(total) = 0.37618E-02 rms(broyden)= 0.37610E-02
rms(prec ) = 0.58553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
5.7466 2.7149 2.1957 1.6723 1.0740 1.0740 1.1245 1.1245 0.9293 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3024.05866795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66127664
PAW double counting = 5688.21011597 -5626.75198231
entropy T*S EENTRO = 0.01287432
eigenvalues EBANDS = -561.97521891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05940143 eV
energy without entropy = -90.07227576 energy(sigma->0) = -90.06369288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1430899E-02 (-0.4957546E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0456791 magnetization
Broyden mixing:
rms(total) = 0.30469E-02 rms(broyden)= 0.30442E-02
rms(prec ) = 0.43151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
6.1995 3.0818 2.4969 1.9542 1.0956 1.0956 1.1758 1.1758 1.1158 0.9147
0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.90191486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64386960
PAW double counting = 5683.01277124 -5621.55179164
entropy T*S EENTRO = 0.01292163
eigenvalues EBANDS = -562.11888911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06083233 eV
energy without entropy = -90.07375396 energy(sigma->0) = -90.06513954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.9994379E-03 (-0.1974137E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0456664 magnetization
Broyden mixing:
rms(total) = 0.14714E-02 rms(broyden)= 0.14705E-02
rms(prec ) = 0.18906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9581
6.7653 3.4877 2.5235 2.1865 1.0877 1.0877 1.4149 1.1345 1.1345 0.8950
0.8950 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.95607415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64379756
PAW double counting = 5685.46058040 -5624.00061713
entropy T*S EENTRO = 0.01287802
eigenvalues EBANDS = -562.06459729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06183177 eV
energy without entropy = -90.07470980 energy(sigma->0) = -90.06612445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2786888E-03 (-0.3851636E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0455734 magnetization
Broyden mixing:
rms(total) = 0.80719E-03 rms(broyden)= 0.80688E-03
rms(prec ) = 0.10516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0336
7.3111 3.9275 2.5287 2.5287 1.8207 1.0850 1.0850 1.1440 1.1440 1.0274
1.0274 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.93042682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64217019
PAW double counting = 5686.23030856 -5624.77044128
entropy T*S EENTRO = 0.01288608
eigenvalues EBANDS = -562.08880800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06211046 eV
energy without entropy = -90.07499654 energy(sigma->0) = -90.06640582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1532650E-03 (-0.2687505E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0453173 magnetization
Broyden mixing:
rms(total) = 0.38731E-03 rms(broyden)= 0.38691E-03
rms(prec ) = 0.51185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9992
7.4802 4.2390 2.6291 2.3943 1.8779 1.0836 1.0836 1.1347 1.1347 1.2429
0.9888 0.9888 0.8983 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.93421023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64311801
PAW double counting = 5687.79004658 -5626.33043835
entropy T*S EENTRO = 0.01288867
eigenvalues EBANDS = -562.08586921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06226373 eV
energy without entropy = -90.07515240 energy(sigma->0) = -90.06655995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.3142388E-04 (-0.2568167E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0452895 magnetization
Broyden mixing:
rms(total) = 0.37076E-03 rms(broyden)= 0.37072E-03
rms(prec ) = 0.46256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.6788 4.5056 2.5766 2.4244 2.0650 1.7262 1.0933 1.0933 1.1577 1.1577
1.1038 1.1038 0.9427 0.9427 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.93588810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64326072
PAW double counting = 5687.72281688 -5626.26319894
entropy T*S EENTRO = 0.01288587
eigenvalues EBANDS = -562.08437239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06229515 eV
energy without entropy = -90.07518102 energy(sigma->0) = -90.06659044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3340726E-04 (-0.4912007E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0453436 magnetization
Broyden mixing:
rms(total) = 0.22029E-03 rms(broyden)= 0.22021E-03
rms(prec ) = 0.28184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0398
7.8346 4.7996 2.9641 2.5468 2.3065 1.7022 1.0783 1.0783 1.1479 1.1479
1.1341 1.1341 0.9943 0.9943 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.92805816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64282642
PAW double counting = 5687.00988801 -5625.55007785
entropy T*S EENTRO = 0.01288631
eigenvalues EBANDS = -562.09199410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06232856 eV
energy without entropy = -90.07521487 energy(sigma->0) = -90.06662399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6857607E-05 (-0.1501354E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0453436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.20704961
-Hartree energ DENC = -3023.92412474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64264168
PAW double counting = 5686.82859274 -5625.36869314
entropy T*S EENTRO = 0.01288944
eigenvalues EBANDS = -562.09584221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06233541 eV
energy without entropy = -90.07522486 energy(sigma->0) = -90.06663189
--------------------------------------------------------------------------------------------------------
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 -79.6124 2 -79.4235 3 -79.7605 4 -79.8940 5 -93.1164
6 -93.0367 7 -93.1321 8 -92.5695 9 -39.6952 10 -39.6068
11 -39.5566 12 -39.4978 13 -39.8154 14 -39.7167 15 -39.4814
16 -39.2472 17 -39.5021 18 -44.1191
E-fermi : -5.6035 XC(G=0): -2.6164 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4256 2.00000
2 -23.9852 2.00000
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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 -0.015 -0.076 -0.033 0.018
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -67.57469 1224.93964 -104.16006 -48.27016 -121.70063 -689.10933
Hartree 705.40747 1609.97123 708.55066 -25.54113 -64.10683 -494.07080
E(xc) -204.42671 -203.51742 -204.54595 -0.08652 -0.24810 -0.48437
Local -1224.70847 -3378.55772 -1199.37412 66.23805 175.74962 1172.11482
n-local 15.02552 16.31951 16.75499 -1.07408 -0.14432 0.97872
augment 7.86320 5.96942 8.03740 0.64626 0.58437 0.25476
Kinetic 758.98489 713.13927 765.89622 9.26753 9.87261 8.80935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8957228 -4.2030079 -1.3078045 1.1799431 0.0067173 -1.5068540
in kB -3.0372842 -6.7339640 -2.0953348 1.8904781 0.0107622 -2.4142473
external PRESSURE = -3.9555277 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
-----------------------------------------------------------------------------------------------
-.518E+02 0.197E+03 0.665E+02 0.565E+02 -.216E+03 -.750E+02 -.456E+01 0.195E+02 0.843E+01 0.392E-04 -.851E-04 -.641E-04
-.458E+02 -.335E+02 0.140E+03 0.313E+02 0.301E+02 -.146E+03 0.146E+02 0.316E+01 0.635E+01 0.334E-03 0.857E-04 -.160E-03
0.553E+02 0.741E+02 -.176E+03 -.477E+02 -.805E+02 0.192E+03 -.753E+01 0.640E+01 -.157E+02 -.277E-03 -.165E-03 0.717E-04
0.367E+02 -.137E+03 -.125E+02 -.817E+01 0.123E+03 0.344E+01 -.288E+02 0.147E+02 0.920E+01 -.175E-03 0.192E-03 0.261E-03
0.112E+03 0.146E+03 -.111E+02 -.114E+03 -.148E+03 0.103E+02 0.243E+01 0.224E+01 0.849E+00 -.472E-03 -.997E-04 0.243E-03
-.171E+03 0.593E+02 0.469E+02 0.174E+03 -.598E+02 -.468E+02 -.390E+01 0.710E+00 -.137E+00 0.310E-03 0.367E-03 -.252E-03
0.107E+03 -.671E+02 -.145E+03 -.109E+03 0.694E+02 0.147E+03 0.199E+01 -.223E+01 -.211E+01 -.215E-03 -.989E-04 0.319E-03
-.551E+02 -.148E+03 0.599E+02 0.587E+02 0.152E+03 -.620E+02 -.392E+01 -.451E+01 0.207E+01 0.101E-03 -.801E-05 -.131E-03
0.951E+01 0.429E+02 -.268E+02 -.949E+01 -.455E+02 0.285E+02 0.284E-01 0.262E+01 -.181E+01 -.524E-04 -.343E-04 -.152E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.292E+02 0.246E+01 -.937E-01 0.198E+01 -.292E-04 -.270E-04 0.276E-04
-.321E+02 0.214E+02 0.395E+02 0.334E+02 -.226E+02 -.420E+02 -.138E+01 0.118E+01 0.259E+01 0.426E-04 -.183E-04 -.869E-05
-.467E+02 0.426E+01 -.275E+02 0.487E+02 -.394E+01 0.298E+02 -.203E+01 -.228E+00 -.235E+01 0.545E-04 0.929E-06 -.300E-04
0.513E+02 -.106E+02 -.127E+02 -.546E+02 0.109E+02 0.127E+02 0.316E+01 -.336E+00 0.112E+00 -.619E-05 -.921E-05 0.449E-04
-.712E+01 -.195E+02 -.491E+02 0.846E+01 0.205E+02 0.521E+02 -.135E+01 -.103E+01 -.278E+01 -.423E-04 0.192E-04 0.199E-04
0.209E+02 -.371E+02 0.237E+02 -.229E+02 0.384E+02 -.241E+02 0.230E+01 -.163E+01 0.290E+00 0.831E-04 0.320E-04 -.254E-04
-.223E+02 -.218E+02 0.389E+02 0.240E+02 0.226E+02 -.420E+02 -.134E+01 -.697E+00 0.279E+01 -.163E-04 0.176E-04 0.373E-04
-.345E+02 -.288E+02 -.224E+02 0.363E+02 0.299E+02 0.249E+02 -.164E+01 -.101E+01 -.248E+01 -.415E-04 0.145E-04 -.746E-04
0.535E+02 -.887E+02 0.300E+02 -.570E+02 0.951E+02 -.329E+02 0.344E+01 -.667E+01 0.316E+01 -.849E-04 0.201E-03 -.473E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.321E+02 -.105E+02 0.142E-13 0.284E-13 0.355E-13 -.260E+02 0.321E+02 0.104E+02 -.446E-03 0.384E-03 0.217E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67018 2.32278 4.87347 0.141411 0.074626 -0.074027
5.16817 4.84233 4.03928 0.102186 -0.264220 -0.097035
3.23065 3.58881 6.79356 0.006703 0.002080 0.021364
3.43425 6.04593 5.77351 -0.221116 0.275538 0.140960
3.30200 2.29733 5.77262 -0.164624 0.036011 0.006876
5.83925 3.38249 4.38863 -0.066406 0.177890 0.009961
2.79160 5.15073 7.00798 0.022534 0.008471 -0.028314
5.26572 6.49242 4.02022 -0.280547 0.114459 -0.021279
3.28988 1.06912 6.61205 0.052985 0.016660 -0.036345
2.13738 2.34107 4.84772 -0.063348 -0.022009 -0.002922
6.48813 2.82040 3.16823 -0.092391 0.013150 0.072682
6.81917 3.50568 5.51263 -0.023063 0.094158 -0.093169
1.31809 5.30839 6.96250 -0.182207 -0.041876 0.102382
3.39270 5.60939 8.27652 -0.018853 -0.040927 0.220056
3.99106 7.31799 3.92423 0.295970 -0.314366 -0.166932
5.91283 6.81540 2.73850 0.408668 0.112983 -0.294309
6.05291 6.97290 5.18314 0.095009 0.080946 0.017126
2.99689 6.84202 5.41577 -0.012911 -0.323574 0.222926
-----------------------------------------------------------------------------------
total drift: -0.004377 0.009427 -0.016850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0623354140 eV
energy without entropy= -90.0752248565 energy(sigma->0) = -90.06663189
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.211
3 1.235 2.976 0.005 4.216
4 1.245 2.959 0.010 4.213
5 0.672 0.958 0.307 1.937
6 0.669 0.948 0.302 1.919
7 0.676 0.968 0.304 1.948
8 0.681 0.962 0.209 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 0.151 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.499
User time (sec): 156.647
System time (sec): 0.852
Elapsed time (sec): 157.608
Maximum memory used (kb): 892824.
Average memory used (kb): N/A
Minor page faults: 165002
Major page faults: 0
Voluntary context switches: 3068