./iterations/neb0_image02_iter245_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 07:56:35
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 0.459 0.264 0.491- 6 1.64 5 1.64
2 0.531 0.492 0.366- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.64 7 1.65
4 0.260 0.609 0.605- 18 0.96 7 1.66
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.245 0.503 0.732- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.560 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.109 0.655- 5 1.49
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.50
13 0.098 0.487 0.747- 7 1.49
14 0.312 0.554 0.855- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.599 0.707 0.491- 8 1.50
18 0.340 0.662 0.595- 4 0.96
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)
0.458697420 0.263560110 0.490521270
0.530931180 0.491925250 0.366340440
0.312624990 0.355904690 0.700197570
0.260322840 0.609414870 0.605330270
0.326690690 0.239450830 0.584870500
0.583706580 0.348875590 0.428022520
0.244752340 0.503062590 0.731508090
0.560417350 0.653622660 0.356925360
0.344107230 0.109383190 0.655198420
0.206120670 0.239970760 0.496903970
0.642406020 0.267757120 0.317772450
0.683038800 0.377427780 0.536100550
0.097865720 0.487231670 0.747352220
0.311768040 0.553934760 0.854610890
0.435658570 0.720770900 0.310977390
0.672038150 0.680916900 0.262257340
0.598675920 0.707161510 0.491413810
0.340263760 0.662146920 0.594754900
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)
0.45869742 0.26356011 0.49052127
0.53093118 0.49192525 0.36634044
0.31262499 0.35590469 0.70019757
0.26032284 0.60941487 0.60533027
0.32669069 0.23945083 0.58487050
0.58370658 0.34887559 0.42802252
0.24475234 0.50306259 0.73150809
0.56041735 0.65362266 0.35692536
0.34410723 0.10938319 0.65519842
0.20612067 0.23997076 0.49690397
0.64240602 0.26775712 0.31777245
0.68303880 0.37742778 0.53610055
0.09786572 0.48723167 0.74735222
0.31176804 0.55393476 0.85461089
0.43565857 0.72077090 0.31097739
0.67203815 0.68091690 0.26225734
0.59867592 0.70716151 0.49141381
0.34026376 0.66214692 0.59475490
position of ions in cartesian coordinates (Angst):
4.58697420 2.63560110 4.90521270
5.30931180 4.91925250 3.66340440
3.12624990 3.55904690 7.00197570
2.60322840 6.09414870 6.05330270
3.26690690 2.39450830 5.84870500
5.83706580 3.48875590 4.28022520
2.44752340 5.03062590 7.31508090
5.60417350 6.53622660 3.56925360
3.44107230 1.09383190 6.55198420
2.06120670 2.39970760 4.96903970
6.42406020 2.67757120 3.17772450
6.83038800 3.77427780 5.36100550
0.97865720 4.87231670 7.47352220
3.11768040 5.53934760 8.54610890
4.35658570 7.20770900 3.10977390
6.72038150 6.80916900 2.62257340
5.98675920 7.07161510 4.91413810
3.40263760 6.62146920 5.94754900
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658835E+03 (-0.1429474E+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 = 835.51704414
-Hartree energ DENC = -2630.59871899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78326688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00185093
eigenvalues EBANDS = -271.54103205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.88352703 eV
energy without entropy = 365.88537796 energy(sigma->0) = 365.88414401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3656164E+03 (-0.3550362E+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 = 835.51704414
-Hartree energ DENC = -2630.59871899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78326688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00378305
eigenvalues EBANDS = -637.16303720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.26715586 eV
energy without entropy = 0.26337282 energy(sigma->0) = 0.26589485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9594800E+02 (-0.9562032E+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 = 835.51704414
-Hartree energ DENC = -2630.59871899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78326688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02202617
eigenvalues EBANDS = -733.12927893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68084275 eV
energy without entropy = -95.70286892 energy(sigma->0) = -95.68818481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4543503E+01 (-0.4532962E+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 = 835.51704414
-Hartree energ DENC = -2630.59871899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78326688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02714070
eigenvalues EBANDS = -737.67789688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22434617 eV
energy without entropy = -100.25148687 energy(sigma->0) = -100.23339307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9035367E-01 (-0.9032507E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6724838 magnetization
Broyden mixing:
rms(total) = 0.22164E+01 rms(broyden)= 0.22154E+01
rms(prec ) = 0.27289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2630.59871899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78326688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02682091
eigenvalues EBANDS = -737.76793076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31469984 eV
energy without entropy = -100.34152075 energy(sigma->0) = -100.32364014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8649742E+01 (-0.3105951E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1082097 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2733.72989882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56263341
PAW double counting = 3095.84596165 -3034.25819985
entropy T*S EENTRO = 0.02354198
eigenvalues EBANDS = -631.26119117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66495747 eV
energy without entropy = -91.68849945 energy(sigma->0) = -91.67280480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8118322E+00 (-0.1811308E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0208369 magnetization
Broyden mixing:
rms(total) = 0.48436E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.59059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.1446 1.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2759.69757874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64298315
PAW double counting = 4709.06790127 -4647.58538593
entropy T*S EENTRO = 0.02194578
eigenvalues EBANDS = -606.45518611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85312525 eV
energy without entropy = -90.87507103 energy(sigma->0) = -90.86044051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3798977E+00 (-0.5537542E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0443328 magnetization
Broyden mixing:
rms(total) = 0.16967E+00 rms(broyden)= 0.16966E+00
rms(prec ) = 0.23003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1990 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2774.41871601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87191580
PAW double counting = 5409.39450316 -5347.91090406
entropy T*S EENTRO = 0.02170326
eigenvalues EBANDS = -592.58392500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47322751 eV
energy without entropy = -90.49493077 energy(sigma->0) = -90.48046193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8530539E-01 (-0.1353865E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0475841 magnetization
Broyden mixing:
rms(total) = 0.42801E-01 rms(broyden)= 0.42778E-01
rms(prec ) = 0.84234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.4075 1.1045 1.1045 1.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2790.39508755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91221688
PAW double counting = 5717.16388920 -5655.73610854
entropy T*S EENTRO = 0.02150405
eigenvalues EBANDS = -577.50653149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38792212 eV
energy without entropy = -90.40942617 energy(sigma->0) = -90.39509013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4641125E-02 (-0.4885386E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0368205 magnetization
Broyden mixing:
rms(total) = 0.32903E-01 rms(broyden)= 0.32888E-01
rms(prec ) = 0.54360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.2467 2.2467 0.9188 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2799.19821607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29148308
PAW double counting = 5756.63372484 -5695.22101406
entropy T*S EENTRO = 0.02120103
eigenvalues EBANDS = -569.06265514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38328099 eV
energy without entropy = -90.40448202 energy(sigma->0) = -90.39034800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3701996E-02 (-0.7641669E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0399182 magnetization
Broyden mixing:
rms(total) = 0.11892E-01 rms(broyden)= 0.11889E-01
rms(prec ) = 0.31067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
2.6533 2.0542 1.0711 1.0711 1.1994 1.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2799.61200332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21373132
PAW double counting = 5700.21652338 -5638.76959875
entropy T*S EENTRO = 0.02114285
eigenvalues EBANDS = -568.60897380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38698299 eV
energy without entropy = -90.40812584 energy(sigma->0) = -90.39403061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3080629E-02 (-0.6643477E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0437327 magnetization
Broyden mixing:
rms(total) = 0.13473E-01 rms(broyden)= 0.13465E-01
rms(prec ) = 0.23818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.6379 2.6379 0.9800 1.1452 1.1452 1.0269 1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2802.04161351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28762245
PAW double counting = 5700.41337988 -5638.95476284
entropy T*S EENTRO = 0.02088165
eigenvalues EBANDS = -566.26776657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39006362 eV
energy without entropy = -90.41094527 energy(sigma->0) = -90.39702417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2621573E-02 (-0.1891848E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0416648 magnetization
Broyden mixing:
rms(total) = 0.81577E-02 rms(broyden)= 0.81556E-02
rms(prec ) = 0.15047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
3.3203 2.5342 2.0269 0.9312 1.0796 1.0796 1.0555 1.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2803.08522083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28598382
PAW double counting = 5684.94823274 -5623.48756876
entropy T*S EENTRO = 0.02086198
eigenvalues EBANDS = -565.22716948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39268519 eV
energy without entropy = -90.41354717 energy(sigma->0) = -90.39963918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3080368E-02 (-0.1325857E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0403161 magnetization
Broyden mixing:
rms(total) = 0.70056E-02 rms(broyden)= 0.70032E-02
rms(prec ) = 0.10252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6924
4.2169 2.4460 2.4460 1.1576 1.1576 1.0620 0.8851 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.57546822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32820574
PAW double counting = 5696.42481711 -5634.96430798
entropy T*S EENTRO = 0.02074662
eigenvalues EBANDS = -563.78195416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39576556 eV
energy without entropy = -90.41651218 energy(sigma->0) = -90.40268110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1800736E-02 (-0.3158893E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0395703 magnetization
Broyden mixing:
rms(total) = 0.53019E-02 rms(broyden)= 0.53012E-02
rms(prec ) = 0.75591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.1156 2.6587 2.4072 1.4632 1.0531 1.0531 1.0773 1.0773 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2805.07188437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34024375
PAW double counting = 5698.34657878 -5636.88802929
entropy T*S EENTRO = 0.02067713
eigenvalues EBANDS = -563.29734762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39756629 eV
energy without entropy = -90.41824343 energy(sigma->0) = -90.40445867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1421836E-02 (-0.1030399E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0419381 magnetization
Broyden mixing:
rms(total) = 0.39598E-02 rms(broyden)= 0.39541E-02
rms(prec ) = 0.54097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
5.8741 2.7810 2.5443 1.7638 1.0173 1.0173 1.1270 1.1270 0.9665 0.9665
0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.91826032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31983205
PAW double counting = 5690.82022684 -5629.35686779
entropy T*S EENTRO = 0.02067664
eigenvalues EBANDS = -563.43679088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39898813 eV
energy without entropy = -90.41966477 energy(sigma->0) = -90.40588034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5975313E-03 (-0.1291844E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0416438 magnetization
Broyden mixing:
rms(total) = 0.27732E-02 rms(broyden)= 0.27730E-02
rms(prec ) = 0.34983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
6.1185 2.8659 2.2613 2.1777 1.0466 1.0466 1.1658 1.1658 0.9986 0.9986
0.9361 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.99996821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32138347
PAW double counting = 5693.13760424 -5631.67575971
entropy T*S EENTRO = 0.02069727
eigenvalues EBANDS = -563.35573804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39958566 eV
energy without entropy = -90.42028293 energy(sigma->0) = -90.40648475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3165102E-03 (-0.1085829E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0413317 magnetization
Broyden mixing:
rms(total) = 0.77431E-03 rms(broyden)= 0.77190E-03
rms(prec ) = 0.11828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.0854 3.4996 2.5014 2.2560 1.5199 1.0635 1.0635 1.1636 1.1636 1.0122
1.0122 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.96378196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31836722
PAW double counting = 5694.29036765 -5632.82834162
entropy T*S EENTRO = 0.02067976
eigenvalues EBANDS = -563.38938855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39990217 eV
energy without entropy = -90.42058193 energy(sigma->0) = -90.40679542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.1879973E-03 (-0.3189186E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0410006 magnetization
Broyden mixing:
rms(total) = 0.68006E-03 rms(broyden)= 0.67933E-03
rms(prec ) = 0.89307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
7.2568 3.8967 2.6052 2.2166 1.6578 1.0597 1.0597 1.0914 1.0914 1.0935
1.0935 0.9563 0.8598 0.8215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2805.00238055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32089627
PAW double counting = 5696.63202152 -5635.17061098
entropy T*S EENTRO = 0.02066483
eigenvalues EBANDS = -563.35287659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40009017 eV
energy without entropy = -90.42075500 energy(sigma->0) = -90.40697845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3583901E-04 (-0.3169137E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0409950 magnetization
Broyden mixing:
rms(total) = 0.58703E-03 rms(broyden)= 0.58699E-03
rms(prec ) = 0.74898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.4704 4.1496 2.5432 2.5432 1.8372 1.6026 1.0755 1.0755 1.1993 1.1993
1.0894 1.0894 0.9417 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.99247406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32036567
PAW double counting = 5696.19643807 -5634.73488206
entropy T*S EENTRO = 0.02067692
eigenvalues EBANDS = -563.36244589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40012601 eV
energy without entropy = -90.42080293 energy(sigma->0) = -90.40701831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5468694E-04 (-0.1427195E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0410901 magnetization
Broyden mixing:
rms(total) = 0.36495E-03 rms(broyden)= 0.36462E-03
rms(prec ) = 0.46830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9524
7.6244 4.4339 2.8204 2.8204 2.0629 1.5993 1.0679 1.0679 1.0608 1.0608
1.0895 1.0895 0.9137 0.8528 0.8373 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.96585908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31933080
PAW double counting = 5694.68718759 -5633.22531994
entropy T*S EENTRO = 0.02069059
eigenvalues EBANDS = -563.38840599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40018069 eV
energy without entropy = -90.42087128 energy(sigma->0) = -90.40707756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4071132E-05 (-0.3742010E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0410901 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.51704414
-Hartree energ DENC = -2804.96823631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31950395
PAW double counting = 5694.75082016 -5633.28895722
entropy T*S EENTRO = 0.02067918
eigenvalues EBANDS = -563.38618986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40018477 eV
energy without entropy = -90.42086395 energy(sigma->0) = -90.40707783
--------------------------------------------------------------------------------------------------------
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 -79.7183 2 -79.7098 3 -79.6117 4 -79.6367 5 -93.1193
6 -93.1547 7 -92.9686 8 -92.8451 9 -39.6613 10 -39.6334
11 -39.6536 12 -39.6449 13 -39.5554 14 -39.6062 15 -39.8186
16 -39.8099 17 -39.8419 18 -44.0592
E-fermi : -5.8159 XC(G=0): -2.6758 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1993 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.030 -0.015 0.003 0.038 0.019 -0.003
-16.771 20.580 0.039 0.019 -0.004 -0.049 -0.025 0.004
-0.030 0.039 -10.253 0.026 -0.047 12.666 -0.035 0.063
-0.015 0.019 0.026 -10.268 0.069 -0.035 12.685 -0.093
0.003 -0.004 -0.047 0.069 -10.338 0.063 -0.093 12.779
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0.019 -0.025 -0.035 12.685 -0.093 0.047 -15.592 0.124
-0.003 0.004 0.063 -0.093 12.779 -0.085 0.124 -15.718
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.104 0.052 -0.010 0.042 0.021 -0.004
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0.104 0.098 2.276 -0.051 0.095 0.282 -0.035 0.065
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-0.004 -0.002 0.065 -0.095 0.397 0.018 -0.027 0.073
------------------------ 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 -12.35086 849.99894 -2.13312 11.10226 -168.36035 -602.33622
Hartree 732.20979 1299.47233 773.30345 -27.21790 -97.49987 -427.16121
E(xc) -204.11188 -203.48390 -204.28413 0.18971 -0.19125 -0.33241
Local -1297.05576 -2705.72154 -1363.29593 28.88512 257.18681 1014.50839
n-local 16.68471 16.49381 16.04428 0.18498 -0.24100 -0.27131
augment 7.09065 6.60254 8.05623 -0.74988 0.42709 0.58153
Kinetic 746.84854 725.91014 761.33764 -12.30466 8.79653 14.87031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1517498 -3.1946286 -3.4385193 0.0896379 0.1179567 -0.1409177
in kB -5.0496621 -5.1183614 -5.5091176 0.1436158 0.1889875 -0.2257751
external PRESSURE = -5.2257137 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
-----------------------------------------------------------------------------------------------
-.376E+02 0.155E+03 0.526E+02 0.387E+02 -.167E+03 -.589E+02 -.112E+01 0.124E+02 0.625E+01 0.202E-04 -.266E-03 0.714E-03
-.120E+02 -.413E+02 0.124E+03 -.426E+01 0.370E+02 -.134E+03 0.163E+02 0.417E+01 0.104E+02 0.694E-03 0.346E-03 0.575E-04
0.166E+02 0.713E+02 -.163E+03 -.635E+01 -.768E+02 0.179E+03 -.103E+02 0.553E+01 -.167E+02 0.726E-04 -.722E-03 0.655E-03
0.107E+03 -.146E+03 0.507E+02 -.139E+03 0.144E+03 -.707E+02 0.317E+02 0.124E+01 0.201E+02 -.685E-03 0.868E-03 -.254E-03
0.928E+02 0.145E+03 -.575E-01 -.955E+02 -.147E+03 -.110E+00 0.272E+01 0.251E+01 0.173E+00 -.136E-02 -.138E-03 0.168E-02
-.155E+03 0.631E+02 0.314E+02 0.159E+03 -.639E+02 -.313E+02 -.393E+01 0.773E+00 -.572E-01 0.171E-02 -.116E-03 -.463E-04
0.853E+02 -.487E+02 -.139E+03 -.871E+02 0.504E+02 0.141E+03 0.174E+01 -.159E+01 -.245E+01 0.149E-03 0.563E-04 -.579E-03
-.477E+02 -.142E+03 0.454E+02 0.483E+02 0.145E+03 -.455E+02 -.631E+00 -.306E+01 0.152E+00 0.162E-03 0.118E-02 0.275E-05
0.266E+01 0.454E+02 -.220E+02 -.229E+01 -.482E+02 0.234E+02 -.371E+00 0.277E+01 -.151E+01 -.949E-04 -.105E-03 0.133E-03
0.438E+02 0.169E+02 0.262E+02 -.463E+02 -.169E+02 -.281E+02 0.253E+01 -.124E-01 0.186E+01 -.132E-03 -.620E-04 0.117E-03
-.292E+02 0.286E+02 0.350E+02 0.305E+02 -.303E+02 -.373E+02 -.125E+01 0.173E+01 0.236E+01 0.131E-03 -.119E-03 -.579E-04
-.437E+02 0.108E+00 -.271E+02 0.457E+02 0.442E+00 0.294E+02 -.207E+01 -.583E+00 -.226E+01 0.147E-03 -.324E-04 0.915E-04
0.486E+02 -.431E+00 -.180E+02 -.517E+02 0.860E-01 0.184E+02 0.316E+01 0.322E+00 -.333E+00 -.670E-04 -.763E-05 -.143E-05
-.943E+01 -.194E+02 -.446E+02 0.108E+02 0.205E+02 0.472E+02 -.140E+01 -.106E+01 -.261E+01 0.195E-04 0.475E-04 0.438E-04
0.234E+02 -.293E+02 0.216E+02 -.261E+02 0.307E+02 -.226E+02 0.264E+01 -.140E+01 0.979E+00 0.128E-05 0.143E-03 0.982E-05
-.311E+02 -.186E+02 0.275E+02 0.335E+02 0.192E+02 -.295E+02 -.235E+01 -.578E+00 0.199E+01 0.198E-04 0.119E-03 -.331E-04
-.205E+02 -.282E+02 -.251E+02 0.213E+02 0.293E+02 0.279E+02 -.826E+00 -.110E+01 -.271E+01 -.113E-04 0.132E-03 0.593E-04
-.638E+02 -.694E+02 0.738E+01 0.710E+02 0.743E+02 -.848E+01 -.694E+01 -.479E+01 0.114E+01 -.624E-03 -.260E-03 0.105E-03
-----------------------------------------------------------------------------------------------
-.295E+02 -.173E+02 -.168E+02 -.711E-13 -.568E-13 -.657E-13 0.295E+02 0.173E+02 0.168E+02 0.147E-03 0.106E-02 0.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58697 2.63560 4.90521 0.018700 0.015447 -0.015668
5.30931 4.91925 3.66340 0.027130 -0.137380 0.018161
3.12625 3.55905 7.00198 0.010425 0.032928 -0.082655
2.60323 6.09415 6.05330 -0.296145 -0.210897 0.105548
3.26691 2.39451 5.84871 0.021547 0.037609 0.008139
5.83707 3.48876 4.28023 0.001496 -0.007240 0.025431
2.44752 5.03063 7.31508 -0.017328 0.086404 -0.061808
5.60417 6.53623 3.56925 -0.009204 0.026155 0.000595
3.44107 1.09383 6.55198 -0.004058 0.034010 -0.035149
2.06121 2.39971 4.96904 0.032126 -0.015297 0.030672
6.42406 2.67757 3.17772 -0.032474 0.037150 0.057529
6.83039 3.77428 5.36101 -0.034885 -0.033086 -0.038993
0.97866 4.87232 7.47352 0.021611 -0.022277 0.019182
3.11768 5.53935 8.54611 -0.016065 -0.000307 -0.040795
4.35659 7.20771 3.10977 0.004397 0.009867 -0.008264
6.72038 6.80917 2.62257 0.016167 0.021077 -0.048218
5.98676 7.07162 4.91414 -0.038036 -0.002610 0.034939
3.40264 6.62147 5.94755 0.294595 0.128447 0.031354
-----------------------------------------------------------------------------------
total drift: 0.013051 -0.008408 -0.016869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4001847659 eV
energy without entropy= -90.4208639491 energy(sigma->0) = -90.40707783
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.968 0.005 4.211
4 1.244 2.949 0.010 4.203
5 0.670 0.954 0.306 1.930
6 0.669 0.954 0.308 1.931
7 0.675 0.957 0.296 1.928
8 0.687 0.982 0.205 1.873
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.73 1.14 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): 159.544
User time (sec): 158.744
System time (sec): 0.800
Elapsed time (sec): 159.705
Maximum memory used (kb): 887224.
Average memory used (kb): N/A
Minor page faults: 157679
Major page faults: 0
Voluntary context switches: 3228