iterations/neb0_image09_iter1_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 2024.09.29 20:29:35
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 0.472 0.214 0.497- 5 1.64 6 1.64
2 0.565 0.449 0.398- 8 1.64 6 1.64
3 0.326 0.357 0.675- 7 1.61 5 1.64
4 0.360 0.587 0.546- 7 1.61 8 1.86
5 0.337 0.217 0.590- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.604 0.296 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.292 0.514 0.673- 13 1.47 14 1.48 4 1.61 3 1.61
8 0.513 0.598 0.440- 16 1.43 17 1.46 2 1.64 4 1.86
9 0.344 0.106 0.688- 5 1.48
10 0.219 0.204 0.500- 5 1.49
11 0.657 0.225 0.326- 6 1.48
12 0.704 0.304 0.555- 6 1.49
13 0.146 0.532 0.659- 7 1.47
14 0.346 0.573 0.797- 7 1.48
15 0.322 0.901 0.406-
16 0.495 0.675 0.320- 8 1.43
17 0.607 0.663 0.530- 8 1.46
18 0.301 0.859 0.485-
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)
0.472033110 0.214464440 0.497117060
0.565107310 0.448745690 0.398278020
0.326049640 0.356847620 0.674775230
0.359743660 0.586921590 0.546281250
0.336566960 0.216582710 0.589818750
0.604398660 0.296362280 0.444801280
0.291794220 0.514443420 0.672789960
0.512564200 0.597781920 0.440246310
0.344257640 0.105609230 0.687592560
0.218784300 0.203794430 0.500185830
0.657385910 0.225121980 0.326361860
0.704164710 0.303540450 0.554889570
0.146130000 0.532117710 0.659276390
0.346172540 0.572690850 0.797336500
0.321801180 0.900833130 0.405848080
0.495059980 0.674634840 0.320424030
0.607445720 0.662879950 0.530304920
0.300626400 0.859145730 0.484730410
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)
0.47203311 0.21446444 0.49711706
0.56510731 0.44874569 0.39827802
0.32604964 0.35684762 0.67477523
0.35974366 0.58692159 0.54628125
0.33656696 0.21658271 0.58981875
0.60439866 0.29636228 0.44480128
0.29179422 0.51444342 0.67278996
0.51256420 0.59778192 0.44024631
0.34425764 0.10560923 0.68759256
0.21878430 0.20379443 0.50018583
0.65738591 0.22512198 0.32636186
0.70416471 0.30354045 0.55488957
0.14613000 0.53211771 0.65927639
0.34617254 0.57269085 0.79733650
0.32180118 0.90083313 0.40584808
0.49505998 0.67463484 0.32042403
0.60744572 0.66287995 0.53030492
0.30062640 0.85914573 0.48473041
position of ions in cartesian coordinates (Angst):
4.72033110 2.14464440 4.97117060
5.65107310 4.48745690 3.98278020
3.26049640 3.56847620 6.74775230
3.59743660 5.86921590 5.46281250
3.36566960 2.16582710 5.89818750
6.04398660 2.96362280 4.44801280
2.91794220 5.14443420 6.72789960
5.12564200 5.97781920 4.40246310
3.44257640 1.05609230 6.87592560
2.18784300 2.03794430 5.00185830
6.57385910 2.25121980 3.26361860
7.04164710 3.03540450 5.54889570
1.46130000 5.32117710 6.59276390
3.46172540 5.72690850 7.97336500
3.21801180 9.00833130 4.05848080
4.95059980 6.74634840 3.20424030
6.07445720 6.62879950 5.30304920
3.00626400 8.59145730 4.84730410
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4068 (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) : 0.3712815E+03 (-0.1425756E+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 = 1034.23448897
-Hartree energ DENC = -2830.26668624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77397353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01607954
eigenvalues EBANDS = -265.20118088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.28149291 eV
energy without entropy = 371.26541337 energy(sigma->0) = 371.27613306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3682592E+03 (-0.3554941E+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 = 1034.23448897
-Hartree energ DENC = -2830.26668624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77397353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00542257
eigenvalues EBANDS = -633.44975532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02226150 eV
energy without entropy = 3.01683893 energy(sigma->0) = 3.02045398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9874483E+02 (-0.9838250E+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 = 1034.23448897
-Hartree energ DENC = -2830.26668624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77397353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521991
eigenvalues EBANDS = -732.20437814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.72256398 eV
energy without entropy = -95.73778389 energy(sigma->0) = -95.72763728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4569918E+01 (-0.4558014E+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 = 1034.23448897
-Hartree energ DENC = -2830.26668624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77397353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968388
eigenvalues EBANDS = -736.77875991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29248177 eV
energy without entropy = -100.31216565 energy(sigma->0) = -100.29904306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9162335E-01 (-0.9158514E-01)
number of electron 49.9999866 magnetization
augmentation part 2.6863795 magnetization
Broyden mixing:
rms(total) = 0.22559E+01 rms(broyden)= 0.22550E+01
rms(prec ) = 0.27635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -2830.26668624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77397353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938032
eigenvalues EBANDS = -736.87007969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38410512 eV
energy without entropy = -100.40348544 energy(sigma->0) = -100.39056523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8641454E+01 (-0.3130680E+01)
number of electron 49.9999885 magnetization
augmentation part 2.1062316 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.13138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -2932.55259062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56107140
PAW double counting = 3140.02383683 -3078.41072456
entropy T*S EENTRO = 0.01266671
eigenvalues EBANDS = -631.24655116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74265124 eV
energy without entropy = -91.75531795 energy(sigma->0) = -91.74687348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8436115E+00 (-0.1600394E+00)
number of electron 49.9999887 magnetization
augmentation part 2.0296165 magnetization
Broyden mixing:
rms(total) = 0.48381E+00 rms(broyden)= 0.48375E+00
rms(prec ) = 0.58883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.0905 1.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -2957.18621814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58748005
PAW double counting = 4791.97482383 -4730.46038457
entropy T*S EENTRO = 0.01269818
eigenvalues EBANDS = -607.69707925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89903974 eV
energy without entropy = -90.91173792 energy(sigma->0) = -90.90327247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774483E+00 (-0.5771398E-01)
number of electron 49.9999887 magnetization
augmentation part 2.0484939 magnetization
Broyden mixing:
rms(total) = 0.16373E+00 rms(broyden)= 0.16372E+00
rms(prec ) = 0.22468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.1805 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -2973.60758938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91257738
PAW double counting = 5584.43366999 -5522.93977402
entropy T*S EENTRO = 0.01224823
eigenvalues EBANDS = -592.20236376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52159139 eV
energy without entropy = -90.53383963 energy(sigma->0) = -90.52567414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8517092E-01 (-0.1287290E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0465565 magnetization
Broyden mixing:
rms(total) = 0.44781E-01 rms(broyden)= 0.44761E-01
rms(prec ) = 0.88528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.3586 1.0559 1.0559 1.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -2989.54671684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89894222
PAW double counting = 5876.36661915 -5814.93282309
entropy T*S EENTRO = 0.01189314
eigenvalues EBANDS = -577.10397522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43642047 eV
energy without entropy = -90.44831361 energy(sigma->0) = -90.44038485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9595781E-02 (-0.2479274E-02)
number of electron 49.9999888 magnetization
augmentation part 2.0416501 magnetization
Broyden mixing:
rms(total) = 0.26334E-01 rms(broyden)= 0.26328E-01
rms(prec ) = 0.56258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
2.3775 2.3775 0.9491 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -2996.79040215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18000543
PAW double counting = 5891.30250313 -5829.87258355
entropy T*S EENTRO = 0.01191108
eigenvalues EBANDS = -570.12789880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42682469 eV
energy without entropy = -90.43873577 energy(sigma->0) = -90.43079505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3026897E-02 (-0.9122618E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0455124 magnetization
Broyden mixing:
rms(total) = 0.15279E-01 rms(broyden)= 0.15272E-01
rms(prec ) = 0.33498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.5708 2.2208 1.0573 1.0573 1.1043 1.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3000.50836055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21078121
PAW double counting = 5835.06100371 -5773.59970744
entropy T*S EENTRO = 0.01194648
eigenvalues EBANDS = -566.47515516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42985159 eV
energy without entropy = -90.44179807 energy(sigma->0) = -90.43383375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2259942E-02 (-0.3329283E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0423895 magnetization
Broyden mixing:
rms(total) = 0.94880E-02 rms(broyden)= 0.94832E-02
rms(prec ) = 0.22999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
2.8881 2.6056 1.2930 1.2930 0.9767 1.0397 1.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3002.79742763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28729332
PAW double counting = 5849.61705350 -5788.15703582
entropy T*S EENTRO = 0.01185383
eigenvalues EBANDS = -564.26348890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43211153 eV
energy without entropy = -90.44396536 energy(sigma->0) = -90.43606281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4222835E-02 (-0.2475762E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0453189 magnetization
Broyden mixing:
rms(total) = 0.90547E-02 rms(broyden)= 0.90518E-02
rms(prec ) = 0.15110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
3.6460 2.5668 2.1202 0.9167 1.0892 1.0892 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3004.27641965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27172983
PAW double counting = 5825.19512710 -5763.71791269
entropy T*S EENTRO = 0.01183433
eigenvalues EBANDS = -562.79033345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43633436 eV
energy without entropy = -90.44816869 energy(sigma->0) = -90.44027914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2850979E-02 (-0.8721935E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0436009 magnetization
Broyden mixing:
rms(total) = 0.31356E-02 rms(broyden)= 0.31336E-02
rms(prec ) = 0.70607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
5.0010 2.5657 2.2299 1.3254 0.9097 1.1035 1.1035 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.60955218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30981080
PAW double counting = 5837.63159866 -5776.15865234
entropy T*S EENTRO = 0.01184690
eigenvalues EBANDS = -561.49387734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43918534 eV
energy without entropy = -90.45103224 energy(sigma->0) = -90.44313431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2944581E-02 (-0.4670243E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0428925 magnetization
Broyden mixing:
rms(total) = 0.33316E-02 rms(broyden)= 0.33302E-02
rms(prec ) = 0.51015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
5.7626 2.5869 2.5869 1.6500 1.1165 1.1165 0.9631 1.0597 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3006.01787709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31047801
PAW double counting = 5839.77226663 -5778.30148912
entropy T*S EENTRO = 0.01185812
eigenvalues EBANDS = -561.08700666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44212992 eV
energy without entropy = -90.45398805 energy(sigma->0) = -90.44608263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1541571E-02 (-0.2275313E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0433565 magnetization
Broyden mixing:
rms(total) = 0.16622E-02 rms(broyden)= 0.16612E-02
rms(prec ) = 0.26645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
6.4644 2.8726 2.6068 1.8874 1.1213 1.1213 1.0513 1.0513 1.1344 0.8765
0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3006.03149311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30497060
PAW double counting = 5839.12245383 -5777.65110736
entropy T*S EENTRO = 0.01184452
eigenvalues EBANDS = -561.06998015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44367149 eV
energy without entropy = -90.45551601 energy(sigma->0) = -90.44761967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5982091E-03 (-0.8761200E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0436947 magnetization
Broyden mixing:
rms(total) = 0.17748E-02 rms(broyden)= 0.17743E-02
rms(prec ) = 0.23889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.0358 3.2930 2.4501 2.1975 1.3332 1.0438 1.0438 1.0757 1.0757 0.8986
0.9490 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.94448233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29830137
PAW double counting = 5837.34057949 -5775.86859430
entropy T*S EENTRO = 0.01184532
eigenvalues EBANDS = -561.15155942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44426970 eV
energy without entropy = -90.45611502 energy(sigma->0) = -90.44821814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2390617E-03 (-0.4872266E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0437127 magnetization
Broyden mixing:
rms(total) = 0.91159E-03 rms(broyden)= 0.91091E-03
rms(prec ) = 0.12322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.1885 3.5590 2.4170 2.2416 1.4803 1.1337 1.1337 0.9453 0.9453 1.0417
1.0417 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.92478911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29666711
PAW double counting = 5837.36586076 -5775.89386288
entropy T*S EENTRO = 0.01185396
eigenvalues EBANDS = -561.16987878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44450877 eV
energy without entropy = -90.45636273 energy(sigma->0) = -90.44846009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1379013E-03 (-0.2638861E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0434641 magnetization
Broyden mixing:
rms(total) = 0.48422E-03 rms(broyden)= 0.48345E-03
rms(prec ) = 0.68727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.3224 4.1756 2.5342 2.4798 1.8594 0.9307 1.0101 1.0101 1.0542 1.0542
1.0921 1.0921 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.94455940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29816220
PAW double counting = 5838.23032848 -5776.75853388
entropy T*S EENTRO = 0.01185674
eigenvalues EBANDS = -561.15154099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44464667 eV
energy without entropy = -90.45650341 energy(sigma->0) = -90.44859892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6935699E-04 (-0.7182744E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0434627 magnetization
Broyden mixing:
rms(total) = 0.25599E-03 rms(broyden)= 0.25590E-03
rms(prec ) = 0.35543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0093
7.6866 4.5614 2.6307 2.6307 1.9992 1.0197 1.0197 1.3591 1.1248 1.1248
1.0540 1.0540 0.9337 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.93781090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29810245
PAW double counting = 5838.18725504 -5776.71525978
entropy T*S EENTRO = 0.01185447
eigenvalues EBANDS = -561.15849746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44471602 eV
energy without entropy = -90.45657049 energy(sigma->0) = -90.44866751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2906348E-04 (-0.5397519E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0434739 magnetization
Broyden mixing:
rms(total) = 0.16881E-03 rms(broyden)= 0.16863E-03
rms(prec ) = 0.22257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9988
7.8935 4.8026 2.8911 2.5119 1.9901 1.7799 1.0413 1.0413 1.1054 1.1054
1.0593 1.0593 0.9734 0.9734 0.9119 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.93378686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29805473
PAW double counting = 5837.99846233 -5776.52647977
entropy T*S EENTRO = 0.01185329
eigenvalues EBANDS = -561.16248898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44474509 eV
energy without entropy = -90.45659838 energy(sigma->0) = -90.44869619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6794479E-05 (-0.1145011E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0434739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.23448897
-Hartree energ DENC = -3005.93630132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29815208
PAW double counting = 5837.89268551 -5776.42076778
entropy T*S EENTRO = 0.01185423
eigenvalues EBANDS = -561.16001477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44475188 eV
energy without entropy = -90.45660611 energy(sigma->0) = -90.44870329
--------------------------------------------------------------------------------------------------------
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 -79.7160 2 -80.0503 3 -79.5832 4 -79.0892 5 -93.0691
6 -93.2520 7 -92.6209 8 -93.6444 9 -39.6241 10 -39.6073
11 -39.8007 12 -39.7405 13 -39.3901 14 -39.3368 15 -39.7859
16 -40.5520 17 -40.0102 18 -39.8101
E-fermi : -5.4878 XC(G=0): -2.6142 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3366 2.00000
2 -23.9200 2.00000
3 -23.5314 2.00000
4 -22.6816 2.00000
5 -14.2806 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.768 20.576 0.051 0.025 -0.001 -0.065 -0.031 0.002
-0.040 0.051 -10.252 0.014 -0.036 12.664 -0.018 0.048
-0.019 0.025 0.014 -10.262 0.067 -0.018 12.677 -0.090
0.001 -0.001 -0.036 0.067 -10.348 0.048 -0.090 12.793
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0.024 -0.031 -0.018 12.677 -0.090 0.025 -15.581 0.121
-0.001 0.002 0.048 -0.090 12.793 -0.064 0.121 -15.736
total augmentation occupancy for first ion, spin component: 1
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0.141 0.131 2.261 -0.028 0.070 0.277 -0.019 0.049
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-0.002 -0.001 0.049 -0.091 0.410 0.014 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 54.51227 1240.30555 -260.58541 -80.71208 -73.50802 -714.24084
Hartree 786.41548 1670.94926 548.57282 -55.11832 -44.38728 -471.34642
E(xc) -204.01315 -203.54074 -204.23082 -0.04405 -0.11644 -0.72830
Local -1422.67247 -3468.28546 -876.04169 133.38144 113.97978 1162.85445
n-local 14.12251 16.88890 17.60169 -0.09412 -0.15289 1.86894
augment 7.65352 6.73952 7.67703 0.13268 0.05313 0.73519
Kinetic 750.38766 728.96878 754.13117 1.59689 4.48267 24.95482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0611223 -0.4411260 -5.3421391 -0.8575556 0.3509409 4.0978472
in kB -9.7109928 -0.7067621 -8.5590541 -1.3739562 0.5622696 6.5654780
external PRESSURE = -6.3256030 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.183E+03 0.550E+02 0.346E+02 -.200E+03 -.629E+02 -.321E+00 0.166E+02 0.785E+01 -.857E-04 -.370E-03 0.247E-03
-.113E+03 -.425E+02 0.160E+03 0.116E+03 0.423E+02 -.178E+03 -.332E+01 0.518E+00 0.179E+02 0.546E-04 0.195E-03 0.323E-04
0.692E+02 0.563E+02 -.183E+03 -.642E+02 -.613E+02 0.200E+03 -.483E+01 0.379E+01 -.168E+02 -.213E-03 -.780E-04 0.410E-04
0.715E+02 -.165E+03 0.374E+02 -.771E+02 0.179E+03 -.499E+02 0.852E+01 -.133E+02 0.948E+01 -.288E-03 0.744E-03 0.144E-03
0.109E+03 0.141E+03 -.284E+02 -.112E+03 -.144E+03 0.288E+02 0.262E+01 0.237E+01 -.240E+00 -.208E-03 -.167E-03 0.230E-03
-.165E+03 0.777E+02 0.392E+02 0.169E+03 -.795E+02 -.389E+02 -.347E+01 0.139E+01 -.157E+00 0.178E-03 -.111E-03 0.125E-03
0.113E+03 -.887E+02 -.134E+03 -.114E+03 0.904E+02 0.135E+03 0.693E+00 -.105E+01 -.339E+00 0.103E-03 0.377E-03 -.223E-03
-.462E+02 -.146E+03 0.507E+02 0.527E+02 0.150E+03 -.522E+02 -.879E+01 -.466E+01 0.435E+01 -.391E-03 0.330E-03 0.325E-03
0.682E+01 0.399E+02 -.339E+02 -.663E+01 -.424E+02 0.360E+02 -.166E+00 0.242E+01 -.214E+01 -.476E-04 -.901E-04 0.288E-04
0.456E+02 0.179E+02 0.242E+02 -.482E+02 -.182E+02 -.262E+02 0.252E+01 0.280E+00 0.192E+01 -.361E-04 -.392E-04 0.435E-04
-.291E+02 0.266E+02 0.390E+02 0.303E+02 -.282E+02 -.417E+02 -.116E+01 0.157E+01 0.260E+01 0.405E-04 -.509E-04 -.419E-04
-.456E+02 0.716E+01 -.280E+02 0.478E+02 -.700E+01 0.304E+02 -.213E+01 -.136E+00 -.235E+01 0.645E-04 0.117E-04 0.823E-04
0.522E+02 -.135E+02 -.855E+01 -.557E+02 0.139E+02 0.830E+01 0.318E+01 -.394E+00 0.334E+00 -.412E-04 0.438E-04 0.523E-04
-.533E+01 -.246E+02 -.488E+02 0.651E+01 0.259E+02 0.518E+02 -.120E+01 -.127E+01 -.267E+01 -.962E-05 0.864E-04 0.264E-04
0.509E+01 -.895E+01 0.253E+02 -.515E+01 0.892E+01 -.251E+02 -.742E+00 -.148E+01 0.283E+01 0.365E-04 -.110E-04 0.445E-04
-.165E+01 -.319E+02 0.417E+02 0.761E+00 0.342E+02 -.454E+02 0.345E+00 -.192E+01 0.297E+01 -.186E-04 0.796E-04 -.196E-04
-.379E+02 -.323E+02 -.199E+02 0.404E+02 0.340E+02 0.223E+02 -.214E+01 -.150E+01 -.209E+01 -.352E-04 0.537E-04 0.552E-04
0.152E+02 -.137E+01 -.906E+01 -.151E+02 0.140E+01 0.891E+01 0.778E+00 0.152E+01 -.283E+01 0.406E-04 -.135E-04 0.726E-04
-----------------------------------------------------------------------------------------------
0.960E+01 -.475E+01 -.206E+02 0.782E-13 -.522E-13 0.711E-13 -.961E+01 0.473E+01 0.206E+02 -.857E-03 0.990E-03 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72033 2.14464 4.97117 0.146723 0.066617 -0.101005
5.65107 4.48746 3.98278 -0.248939 0.324758 -0.084430
3.26050 3.56848 6.74775 0.229519 -1.257441 0.081890
3.59744 5.86922 5.46281 2.948300 0.751852 -3.059968
3.36567 2.16583 5.89819 -0.084543 0.089768 0.125807
6.04399 2.96362 4.44801 -0.080767 -0.346664 0.163666
2.91794 5.14443 6.72790 -0.136212 0.601425 0.259903
5.12564 5.97782 4.40246 -2.266402 -0.902081 2.802359
3.44258 1.05609 6.87593 0.019624 -0.067964 0.029541
2.18784 2.03794 5.00186 -0.042896 -0.019508 -0.048767
6.57386 2.25122 3.26362 0.021050 0.001152 -0.063465
7.04165 3.03540 5.54890 0.038000 0.030881 0.024240
1.46130 5.32118 6.59276 -0.327787 0.064290 0.079964
3.46173 5.72691 7.97337 -0.023683 0.055118 0.263324
3.21801 9.00833 4.05848 -0.800071 -1.519890 2.961194
4.95060 6.74635 3.20424 -0.547590 0.399991 -0.721830
6.07446 6.62880 5.30305 0.356376 0.180407 0.260343
3.00626 8.59146 4.84730 0.799299 1.547288 -2.972764
-----------------------------------------------------------------------------------
total drift: -0.011451 -0.018282 0.012654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4447518817 eV
energy without entropy= -90.4566061142 energy(sigma->0) = -90.44870329
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.236 2.977 0.005 4.217
3 1.236 2.989 0.005 4.230
4 1.237 2.919 0.004 4.161
5 0.673 0.959 0.308 1.939
6 0.672 0.959 0.308 1.939
7 0.678 0.993 0.344 2.015
8 0.677 0.907 0.248 1.832
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.155 0.001 0.000 0.155
14 0.154 0.001 0.000 0.155
15 0.132 0.001 0.000 0.133
16 0.157 0.001 0.000 0.157
17 0.155 0.001 0.000 0.156
18 0.131 0.001 0.000 0.131
--------------------------------------------------
tot 9.14 15.69 1.23 26.05
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.926
User time (sec): 159.054
System time (sec): 0.872
Elapsed time (sec): 160.485
Maximum memory used (kb): 893620.
Average memory used (kb): N/A
Minor page faults: 146138
Major page faults: 0
Voluntary context switches: 4428