./iterations/neb0_image07_iter180_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 04:53:06
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 0.239 0.494- 5 1.64 6 1.64
2 0.599 0.464 0.420- 8 1.64 6 1.65
3 0.304 0.348 0.682- 7 1.64 5 1.66
4 0.353 0.544 0.505- 8 1.65 7 1.65
5 0.333 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.510 0.655- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.496 0.590 0.437- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.328- 6 1.49
12 0.712 0.284 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.49
14 0.369 0.584 0.758- 7 1.49
15 0.347 0.905 0.498- 18 0.75
16 0.462 0.645 0.304- 8 1.48
17 0.560 0.691 0.526- 8 1.49
18 0.317 0.845 0.533- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471678720 0.239294910 0.494492460
0.599192630 0.464088770 0.419595300
0.304292860 0.348225220 0.682031270
0.353238470 0.543608570 0.505264910
0.332551700 0.221520690 0.579256400
0.616287860 0.303202110 0.451216120
0.290852340 0.509874400 0.654714220
0.495882600 0.590389760 0.437099830
0.345483230 0.100154640 0.663025070
0.221924790 0.212408270 0.479508630
0.664482430 0.236381950 0.327655190
0.712416720 0.283734390 0.563058890
0.147597170 0.549194090 0.656018940
0.368906090 0.583844660 0.757709720
0.346747530 0.904503380 0.497871120
0.461913520 0.645425600 0.303528510
0.559528690 0.691430380 0.525937590
0.317108610 0.845236020 0.533073650
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)
0.47167872 0.23929491 0.49449246
0.59919263 0.46408877 0.41959530
0.30429286 0.34822522 0.68203127
0.35323847 0.54360857 0.50526491
0.33255170 0.22152069 0.57925640
0.61628786 0.30320211 0.45121612
0.29085234 0.50987440 0.65471422
0.49588260 0.59038976 0.43709983
0.34548323 0.10015464 0.66302507
0.22192479 0.21240827 0.47950863
0.66448243 0.23638195 0.32765519
0.71241672 0.28373439 0.56305889
0.14759717 0.54919409 0.65601894
0.36890609 0.58384466 0.75770972
0.34674753 0.90450338 0.49787112
0.46191352 0.64542560 0.30352851
0.55952869 0.69143038 0.52593759
0.31710861 0.84523602 0.53307365
position of ions in cartesian coordinates (Angst):
4.71678720 2.39294910 4.94492460
5.99192630 4.64088770 4.19595300
3.04292860 3.48225220 6.82031270
3.53238470 5.43608570 5.05264910
3.32551700 2.21520690 5.79256400
6.16287860 3.03202110 4.51216120
2.90852340 5.09874400 6.54714220
4.95882600 5.90389760 4.37099830
3.45483230 1.00154640 6.63025070
2.21924790 2.12408270 4.79508630
6.64482430 2.36381950 3.27655190
7.12416720 2.83734390 5.63058890
1.47597170 5.49194090 6.56018940
3.68906090 5.83844660 7.57709720
3.46747530 9.04503380 4.97871120
4.61913520 6.45425600 3.03528510
5.59528690 6.91430380 5.25937590
3.17108610 8.45236020 5.33073650
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3712063E+03 (-0.1432265E+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 = 1107.76541362
-Hartree energ DENC = -2899.30156295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17000563
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00039543
eigenvalues EBANDS = -270.15279022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.20627950 eV
energy without entropy = 371.20588407 energy(sigma->0) = 371.20614769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679769E+03 (-0.3553253E+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 = 1107.76541362
-Hartree energ DENC = -2899.30156295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17000563
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00754778
eigenvalues EBANDS = -638.13683385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22938822 eV
energy without entropy = 3.22184043 energy(sigma->0) = 3.22687229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9952122E+02 (-0.9919769E+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 = 1107.76541362
-Hartree energ DENC = -2899.30156295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17000563
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01520198
eigenvalues EBANDS = -737.66570394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.29182768 eV
energy without entropy = -96.30702965 energy(sigma->0) = -96.29689500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4753065E+01 (-0.4741484E+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 = 1107.76541362
-Hartree energ DENC = -2899.30156295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17000563
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01976403
eigenvalues EBANDS = -742.42333121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04489289 eV
energy without entropy = -101.06465692 energy(sigma->0) = -101.05148090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9853916E-01 (-0.9847511E-01)
number of electron 49.9999952 magnetization
augmentation part 2.6886775 magnetization
Broyden mixing:
rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27622E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -2899.30156295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17000563
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01946227
eigenvalues EBANDS = -742.52156860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14343205 eV
energy without entropy = -101.16289432 energy(sigma->0) = -101.14991947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8579863E+01 (-0.3047492E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1229371 magnetization
Broyden mixing:
rms(total) = 0.11868E+01 rms(broyden)= 0.11865E+01
rms(prec ) = 0.13188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3000.42540225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96305231
PAW double counting = 3148.56648281 -3086.93837264
entropy T*S EENTRO = 0.02201454
eigenvalues EBANDS = -638.15190900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56356941 eV
energy without entropy = -92.58558395 energy(sigma->0) = -92.57090759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8523320E+00 (-0.1725279E+00)
number of electron 49.9999958 magnetization
augmentation part 2.0366711 magnetization
Broyden mixing:
rms(total) = 0.47846E+00 rms(broyden)= 0.47840E+00
rms(prec ) = 0.58194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1139 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3026.88227780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13149361
PAW double counting = 4858.00981032 -4796.50382121
entropy T*S EENTRO = 0.01914164
eigenvalues EBANDS = -612.88614874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71123737 eV
energy without entropy = -91.73037901 energy(sigma->0) = -91.71761792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3705438E+00 (-0.5277069E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0560422 magnetization
Broyden mixing:
rms(total) = 0.16336E+00 rms(broyden)= 0.16334E+00
rms(prec ) = 0.22211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2000 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3042.37106662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41409022
PAW double counting = 5619.17027147 -5557.67373066
entropy T*S EENTRO = 0.01644276
eigenvalues EBANDS = -598.29726557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34069359 eV
energy without entropy = -91.35713635 energy(sigma->0) = -91.34617451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8126254E-01 (-0.1313755E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0583723 magnetization
Broyden mixing:
rms(total) = 0.42023E-01 rms(broyden)= 0.42001E-01
rms(prec ) = 0.84654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
2.4297 1.0988 1.0988 1.6681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3058.12236210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41226709
PAW double counting = 5919.90809218 -5858.46542329
entropy T*S EENTRO = 0.01595526
eigenvalues EBANDS = -583.40852501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25943105 eV
energy without entropy = -91.27538631 energy(sigma->0) = -91.26474947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8378969E-02 (-0.4226860E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0480011 magnetization
Broyden mixing:
rms(total) = 0.29436E-01 rms(broyden)= 0.29425E-01
rms(prec ) = 0.52578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6521
2.4837 2.4837 0.9579 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3067.77561342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78808306
PAW double counting = 5933.66998494 -5872.24129901
entropy T*S EENTRO = 0.01657779
eigenvalues EBANDS = -574.10935024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25105208 eV
energy without entropy = -91.26762987 energy(sigma->0) = -91.25657801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4178121E-02 (-0.1142073E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0546408 magnetization
Broyden mixing:
rms(total) = 0.13439E-01 rms(broyden)= 0.13432E-01
rms(prec ) = 0.29325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
2.7741 1.8635 1.8635 0.9661 1.1770 1.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3069.25251240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70942655
PAW double counting = 5857.01649237 -5795.54253155
entropy T*S EENTRO = 0.01674184
eigenvalues EBANDS = -572.60341182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25523020 eV
energy without entropy = -91.27197204 energy(sigma->0) = -91.26081082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2946207E-02 (-0.2659597E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0542797 magnetization
Broyden mixing:
rms(total) = 0.92442E-02 rms(broyden)= 0.92434E-02
rms(prec ) = 0.18382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
3.6121 2.5567 2.0173 0.9814 1.0047 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3072.23272735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81214977
PAW double counting = 5875.63521629 -5814.16068651
entropy T*S EENTRO = 0.01665932
eigenvalues EBANDS = -569.72935274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25817641 eV
energy without entropy = -91.27483573 energy(sigma->0) = -91.26372952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3803227E-02 (-0.1252806E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0533917 magnetization
Broyden mixing:
rms(total) = 0.51984E-02 rms(broyden)= 0.51969E-02
rms(prec ) = 0.95783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7560
3.8122 2.4989 2.0663 0.9326 1.1661 1.1661 1.2030 1.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3073.82372868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81654973
PAW double counting = 5867.80175941 -5806.32317693
entropy T*S EENTRO = 0.01672599
eigenvalues EBANDS = -568.15067398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26197964 eV
energy without entropy = -91.27870563 energy(sigma->0) = -91.26755497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3106141E-02 (-0.6622255E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0535465 magnetization
Broyden mixing:
rms(total) = 0.37001E-02 rms(broyden)= 0.36981E-02
rms(prec ) = 0.62950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
5.1073 2.4807 2.4807 0.9064 1.0684 1.2261 1.2261 1.1252 1.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.30003455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81968358
PAW double counting = 5874.03479267 -5812.55757277
entropy T*S EENTRO = 0.01694533
eigenvalues EBANDS = -567.67946485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26508578 eV
energy without entropy = -91.28203111 energy(sigma->0) = -91.27073422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1449405E-02 (-0.3042432E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0523992 magnetization
Broyden mixing:
rms(total) = 0.34295E-02 rms(broyden)= 0.34284E-02
rms(prec ) = 0.49600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8514
5.6652 2.6944 2.2487 1.7579 1.1145 1.1145 0.9192 0.9192 1.0403 1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.71372301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83291577
PAW double counting = 5879.89795813 -5818.42416840
entropy T*S EENTRO = 0.01691486
eigenvalues EBANDS = -567.27699734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26653518 eV
energy without entropy = -91.28345004 energy(sigma->0) = -91.27217347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1074921E-02 (-0.1785537E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0527355 magnetization
Broyden mixing:
rms(total) = 0.14850E-02 rms(broyden)= 0.14840E-02
rms(prec ) = 0.25003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
6.6550 3.0564 2.5232 2.0209 1.1676 1.1676 1.1274 0.9411 0.9411 1.0236
1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.62869602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82223404
PAW double counting = 5875.22724471 -5813.75210459
entropy T*S EENTRO = 0.01686070
eigenvalues EBANDS = -567.35371376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26761010 eV
energy without entropy = -91.28447081 energy(sigma->0) = -91.27323034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7668845E-03 (-0.8788016E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0532622 magnetization
Broyden mixing:
rms(total) = 0.12306E-02 rms(broyden)= 0.12300E-02
rms(prec ) = 0.16982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.0437 3.3984 2.3664 2.3664 1.4323 1.0664 1.0664 1.1243 1.1243 0.9271
1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.57548652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81716601
PAW double counting = 5873.47766194 -5812.00150241
entropy T*S EENTRO = 0.01686200
eigenvalues EBANDS = -567.40364282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26837699 eV
energy without entropy = -91.28523898 energy(sigma->0) = -91.27399765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2946801E-03 (-0.3492026E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0531729 magnetization
Broyden mixing:
rms(total) = 0.61732E-03 rms(broyden)= 0.61681E-03
rms(prec ) = 0.85085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0663
7.3585 4.1830 2.6928 2.4369 1.8234 1.0428 1.0428 1.1509 1.1509 1.0690
1.0690 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.55433264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81618133
PAW double counting = 5873.61969511 -5812.14355801
entropy T*S EENTRO = 0.01688843
eigenvalues EBANDS = -567.42411070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26867167 eV
energy without entropy = -91.28556010 energy(sigma->0) = -91.27430114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1137529E-03 (-0.1115905E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0530846 magnetization
Broyden mixing:
rms(total) = 0.38984E-03 rms(broyden)= 0.38976E-03
rms(prec ) = 0.50768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
7.6504 4.2928 2.6815 2.3335 1.9481 1.0707 1.0707 1.1417 1.1417 1.0537
1.0537 0.9668 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.56003534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81708372
PAW double counting = 5874.07872689 -5812.60267389
entropy T*S EENTRO = 0.01687657
eigenvalues EBANDS = -567.41932819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26878542 eV
energy without entropy = -91.28566199 energy(sigma->0) = -91.27441094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1817672E-04 (-0.5355278E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0529605 magnetization
Broyden mixing:
rms(total) = 0.20951E-03 rms(broyden)= 0.20910E-03
rms(prec ) = 0.30064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
7.7289 4.4749 2.6217 2.4688 1.8320 1.0810 1.0810 1.2619 1.2619 1.1699
1.1699 1.1714 0.9193 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.56907535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81780367
PAW double counting = 5874.40316770 -5812.92728767
entropy T*S EENTRO = 0.01686844
eigenvalues EBANDS = -567.41084520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26880360 eV
energy without entropy = -91.28567203 energy(sigma->0) = -91.27442641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2644896E-04 (-0.3101330E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0530027 magnetization
Broyden mixing:
rms(total) = 0.84382E-04 rms(broyden)= 0.84307E-04
rms(prec ) = 0.12581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.9580 4.8838 2.7959 2.7181 1.9662 1.9662 1.0743 1.0743 1.1421 1.1421
1.1077 1.1077 0.9418 0.9418 0.9224 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.55535529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81699439
PAW double counting = 5874.18583296 -5812.70983395
entropy T*S EENTRO = 0.01687414
eigenvalues EBANDS = -567.42390710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26883005 eV
energy without entropy = -91.28570418 energy(sigma->0) = -91.27445476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6486897E-05 (-0.1230727E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0530027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.76541362
-Hartree energ DENC = -3074.55718975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81711135
PAW double counting = 5874.26648810 -5812.79052275
entropy T*S EENTRO = 0.01687398
eigenvalues EBANDS = -567.42216227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26883653 eV
energy without entropy = -91.28571051 energy(sigma->0) = -91.27446119
--------------------------------------------------------------------------------------------------------
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 -79.7360 2 -79.7256 3 -79.7031 4 -79.7357 5 -93.1441
6 -93.1909 7 -93.1761 8 -93.1303 9 -39.6864 10 -39.6372
11 -39.7206 12 -39.6953 13 -39.7626 14 -39.7568 15 -40.5640
16 -39.6906 17 -39.6520 18 -40.5633
E-fermi : -5.7445 XC(G=0): -2.5773 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3642 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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--------------------------------------------------------------------------------------------------------
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
13.691 -16.776 -0.023 -0.020 -0.003 0.028 0.026 0.004
-16.776 20.585 0.029 0.026 0.004 -0.036 -0.033 -0.005
-0.023 0.029 -10.246 0.012 -0.040 12.656 -0.016 0.053
-0.020 0.026 0.012 -10.257 0.063 -0.016 12.671 -0.084
-0.003 0.004 -0.040 0.063 -10.365 0.053 -0.084 12.815
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0.026 -0.033 -0.016 12.671 -0.084 0.022 -15.573 0.113
0.004 -0.005 0.053 -0.084 12.815 -0.071 0.113 -15.766
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.080 0.070 0.009 0.032 0.028 0.004
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0.080 0.073 2.253 -0.034 0.080 0.267 -0.019 0.054
0.070 0.066 -0.034 2.292 -0.121 -0.019 0.286 -0.085
0.009 0.010 0.080 -0.121 2.500 0.054 -0.085 0.431
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0.004 0.002 0.054 -0.085 0.431 0.015 -0.024 0.083
------------------------ 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 345.14894 1110.09287 -347.47852 -62.65943 -133.20645 -709.75490
Hartree 994.00020 1593.37660 487.18738 -47.60854 -87.92453 -460.43980
E(xc) -204.44017 -204.06662 -204.82194 0.07071 -0.16726 -0.63849
Local -1913.66042 -3265.32388 -729.67120 112.32212 214.89009 1146.16051
n-local 15.14081 14.97269 15.43252 -1.36394 0.68966 0.92322
augment 7.35315 7.02598 7.85596 0.10145 0.08745 0.75758
Kinetic 745.88456 734.42931 760.75626 -0.71077 5.55262 22.97272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0398648 -1.9599905 -3.2064683 0.1515906 -0.0784224 -0.0191487
in kB -4.8704024 -3.1402524 -5.1373309 0.2428751 -0.1256466 -0.0306796
external PRESSURE = -4.3826619 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.173E+03 0.611E+02 0.322E+02 -.182E+03 -.695E+02 0.135E+01 0.918E+01 0.831E+01 0.170E-03 -.145E-03 -.353E-04
-.189E+03 -.689E+02 0.110E+03 0.206E+03 0.751E+02 -.120E+03 -.166E+02 -.632E+01 0.963E+01 0.402E-04 0.151E-03 -.120E-03
0.991E+02 0.628E+02 -.214E+03 -.102E+03 -.704E+02 0.238E+03 0.253E+01 0.749E+01 -.244E+02 -.260E-03 0.753E-04 0.169E-03
0.127E+03 -.119E+03 0.805E+02 -.143E+03 0.117E+03 -.959E+02 0.155E+02 0.212E+01 0.156E+02 0.336E-04 0.226E-03 0.302E-04
0.103E+03 0.150E+03 -.136E+02 -.105E+03 -.153E+03 0.134E+02 0.219E+01 0.303E+01 0.192E+00 -.440E-03 -.682E-04 0.377E-03
-.165E+03 0.931E+02 0.371E+02 0.168E+03 -.949E+02 -.370E+02 -.304E+01 0.194E+01 -.430E-01 0.445E-03 0.230E-03 -.139E-03
0.991E+02 -.113E+03 -.127E+03 -.999E+02 0.115E+03 0.129E+03 0.883E+00 -.186E+01 -.194E+01 -.685E-04 -.617E-04 0.291E-03
-.505E+02 -.163E+03 0.730E+02 0.509E+02 0.166E+03 -.734E+02 -.434E+00 -.331E+01 0.410E+00 0.201E-03 0.887E-04 -.104E-03
0.518E+01 0.424E+02 -.295E+02 -.494E+01 -.451E+02 0.314E+02 -.297E+00 0.266E+01 -.183E+01 -.315E-04 -.779E-04 0.406E-04
0.436E+02 0.194E+02 0.291E+02 -.459E+02 -.196E+02 -.311E+02 0.232E+01 0.189E+00 0.212E+01 -.538E-04 -.177E-04 0.757E-05
-.275E+02 0.268E+02 0.403E+02 0.285E+02 -.282E+02 -.430E+02 -.105E+01 0.144E+01 0.267E+01 0.430E-04 -.190E-04 -.440E-04
-.429E+02 0.144E+02 -.291E+02 0.450E+02 -.148E+02 0.315E+02 -.205E+01 0.431E+00 -.239E+01 0.528E-04 0.948E-05 0.211E-04
0.490E+02 -.203E+02 -.122E+02 -.521E+02 0.211E+02 0.122E+02 0.309E+01 -.846E+00 -.321E-01 -.104E-04 0.743E-05 0.484E-04
-.116E+02 -.299E+02 -.453E+02 0.133E+02 0.315E+02 0.475E+02 -.166E+01 -.158E+01 -.219E+01 -.231E-05 0.444E-04 0.507E-04
-.149E+01 -.152E+02 0.132E+02 0.349E+01 0.192E+02 -.156E+02 -.200E+01 -.399E+01 0.237E+01 0.170E-04 -.228E-04 0.378E-04
0.477E+01 -.284E+02 0.474E+02 -.546E+01 0.296E+02 -.503E+02 0.759E+00 -.119E+01 0.289E+01 0.266E-04 0.377E-04 -.352E-04
-.279E+02 -.410E+02 -.187E+02 0.293E+02 0.432E+02 0.206E+02 -.135E+01 -.216E+01 -.189E+01 -.267E-04 0.335E-04 -.436E-05
0.171E+02 0.482E+01 -.965E+01 -.192E+02 -.880E+01 0.120E+02 0.201E+01 0.398E+01 -.238E+01 0.418E-04 0.335E-04 0.216E-04
-----------------------------------------------------------------------------------------------
-.221E+01 -.112E+02 -.710E+01 -.355E-14 -.533E-13 -.355E-13 0.220E+01 0.112E+02 0.710E+01 0.178E-03 0.525E-03 0.613E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71679 2.39295 4.94492 0.094516 -0.068626 -0.037935
5.99193 4.64089 4.19595 0.032244 -0.159758 0.051348
3.04293 3.48225 6.82031 0.087514 -0.134919 -0.125818
3.53238 5.43609 5.05265 -0.103503 0.033954 0.164475
3.32552 2.21521 5.79256 -0.026069 -0.010268 0.014628
6.16288 3.03202 4.51216 -0.118540 0.079426 -0.004675
2.90852 5.09874 6.54714 0.039628 0.174865 -0.112548
4.95883 5.90390 4.37100 -0.067553 0.166608 -0.021513
3.45483 1.00155 6.63025 -0.059596 -0.026059 0.063180
2.21925 2.12408 4.79509 0.019667 -0.032731 0.074700
6.64482 2.36382 3.27655 -0.046361 -0.011909 -0.017314
7.12417 2.83734 5.63059 0.036330 0.067180 0.024625
1.47597 5.49194 6.56019 -0.006181 -0.007510 -0.032175
3.68906 5.83845 7.57710 -0.004342 -0.044240 0.052685
3.46748 9.04503 4.97871 0.004430 -0.013765 -0.018191
4.61914 6.45426 3.03529 0.071077 -0.007750 -0.036571
5.59529 6.91430 5.25938 0.071834 0.002302 -0.022963
3.17109 8.45236 5.33074 -0.025095 -0.006800 -0.015938
-----------------------------------------------------------------------------------
total drift: -0.015623 0.021992 -0.008554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2688365324 eV
energy without entropy= -91.2857105128 energy(sigma->0) = -91.27446119
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.236 2.972 0.005 4.213
3 1.242 2.959 0.006 4.207
4 1.239 2.964 0.005 4.209
5 0.673 0.954 0.304 1.930
6 0.671 0.953 0.306 1.931
7 0.676 0.960 0.300 1.936
8 0.674 0.958 0.305 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.090
User time (sec): 158.206
System time (sec): 0.884
Elapsed time (sec): 159.502
Maximum memory used (kb): 891100.
Average memory used (kb): N/A
Minor page faults: 156004
Major page faults: 0
Voluntary context switches: 3567