iterations/neb0_image08_iter275_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 09:20:22
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 0.474 0.214 0.493- 6 1.64 5 1.65
2 0.586 0.454 0.429- 8 1.64 6 1.64
3 0.316 0.353 0.668- 7 1.64 5 1.65
4 0.363 0.576 0.521- 8 1.64 7 1.65
5 0.333 0.215 0.579- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.612 0.294 0.453- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.660- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.507 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.102 0.675- 5 1.49
10 0.222 0.205 0.480- 5 1.49
11 0.663 0.236 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.49
13 0.153 0.550 0.659- 7 1.48
14 0.368 0.574 0.777- 7 1.49
15 0.316 0.917 0.474- 18 0.76
16 0.476 0.651 0.310- 8 1.48
17 0.594 0.689 0.522- 8 1.49
18 0.284 0.852 0.495- 15 0.76
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)
0.474256060 0.214235190 0.493325270
0.586124630 0.453934620 0.428742230
0.315960010 0.353014030 0.667614440
0.363400310 0.575825640 0.521463160
0.333317990 0.215289950 0.578834050
0.612321220 0.293718710 0.453433110
0.297299680 0.516189150 0.660032420
0.506706050 0.596385580 0.444392600
0.335255760 0.101746170 0.675015780
0.221731200 0.205167350 0.480268930
0.663411020 0.236026100 0.326933940
0.710273300 0.278197430 0.564023920
0.152653000 0.549755570 0.659224540
0.367954630 0.574138390 0.777232460
0.316252520 0.917062830 0.473650060
0.475870160 0.650555950 0.309901730
0.593738290 0.689003050 0.521630640
0.283560340 0.852272160 0.495338500
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)
0.47425606 0.21423519 0.49332527
0.58612463 0.45393462 0.42874223
0.31596001 0.35301403 0.66761444
0.36340031 0.57582564 0.52146316
0.33331799 0.21528995 0.57883405
0.61232122 0.29371871 0.45343311
0.29729968 0.51618915 0.66003242
0.50670605 0.59638558 0.44439260
0.33525576 0.10174617 0.67501578
0.22173120 0.20516735 0.48026893
0.66341102 0.23602610 0.32693394
0.71027330 0.27819743 0.56402392
0.15265300 0.54975557 0.65922454
0.36795463 0.57413839 0.77723246
0.31625252 0.91706283 0.47365006
0.47587016 0.65055595 0.30990173
0.59373829 0.68900305 0.52163064
0.28356034 0.85227216 0.49533850
position of ions in cartesian coordinates (Angst):
4.74256060 2.14235190 4.93325270
5.86124630 4.53934620 4.28742230
3.15960010 3.53014030 6.67614440
3.63400310 5.75825640 5.21463160
3.33317990 2.15289950 5.78834050
6.12321220 2.93718710 4.53433110
2.97299680 5.16189150 6.60032420
5.06706050 5.96385580 4.44392600
3.35255760 1.01746170 6.75015780
2.21731200 2.05167350 4.80268930
6.63411020 2.36026100 3.26933940
7.10273300 2.78197430 5.64023920
1.52653000 5.49755570 6.59224540
3.67954630 5.74138390 7.77232460
3.16252520 9.17062830 4.73650060
4.75870160 6.50555950 3.09901730
5.93738290 6.89003050 5.21630640
2.83560340 8.52272160 4.95338500
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4071 (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) : 0.3743114E+03 (-0.1428322E+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 = 1077.39680835
-Hartree energ DENC = -2868.72131967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08325814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00243979
eigenvalues EBANDS = -267.17463463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.31136998 eV
energy without entropy = 374.30893019 energy(sigma->0) = 374.31055672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3709429E+03 (-0.3595544E+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 = 1077.39680835
-Hartree energ DENC = -2868.72131967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08325814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00802800
eigenvalues EBANDS = -638.12316134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36843148 eV
energy without entropy = 3.36040347 energy(sigma->0) = 3.36575548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9975185E+02 (-0.9942807E+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 = 1077.39680835
-Hartree energ DENC = -2868.72131967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08325814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01401667
eigenvalues EBANDS = -737.88100360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38342211 eV
energy without entropy = -96.39743878 energy(sigma->0) = -96.38809433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4828984E+01 (-0.4816276E+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 = 1077.39680835
-Hartree energ DENC = -2868.72131967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08325814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01701793
eigenvalues EBANDS = -742.71298927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21240652 eV
energy without entropy = -101.22942445 energy(sigma->0) = -101.21807916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9587000E-01 (-0.9582785E-01)
number of electron 49.9999834 magnetization
augmentation part 2.7004988 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -2868.72131967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08325814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01674755
eigenvalues EBANDS = -742.80858888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30827652 eV
energy without entropy = -101.32502407 energy(sigma->0) = -101.31385904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8656923E+01 (-0.3081873E+01)
number of electron 49.9999858 magnetization
augmentation part 2.1323263 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -2970.45651231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91820359
PAW double counting = 3157.60134360 -3095.99406191
entropy T*S EENTRO = 0.01778343
eigenvalues EBANDS = -637.77006976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65135382 eV
energy without entropy = -92.66913725 energy(sigma->0) = -92.65728163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8645644E+00 (-0.1694885E+00)
number of electron 49.9999860 magnetization
augmentation part 2.0469320 magnetization
Broyden mixing:
rms(total) = 0.47976E+00 rms(broyden)= 0.47970E+00
rms(prec ) = 0.58296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.1133 1.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -2996.71904946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09814083
PAW double counting = 4873.65413945 -4812.17458273
entropy T*S EENTRO = 0.01528532
eigenvalues EBANDS = -612.69268240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78678944 eV
energy without entropy = -91.80207476 energy(sigma->0) = -91.79188454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3737025E+00 (-0.5496583E-01)
number of electron 49.9999860 magnetization
augmentation part 2.0655081 magnetization
Broyden mixing:
rms(total) = 0.16077E+00 rms(broyden)= 0.16076E+00
rms(prec ) = 0.21906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1887 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3012.31122758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40859391
PAW double counting = 5653.13932566 -5591.67256419
entropy T*S EENTRO = 0.01364229
eigenvalues EBANDS = -598.02281654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41308691 eV
energy without entropy = -91.42672920 energy(sigma->0) = -91.41763434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7924686E-01 (-0.1281264E-01)
number of electron 49.9999860 magnetization
augmentation part 2.0678793 magnetization
Broyden mixing:
rms(total) = 0.41986E-01 rms(broyden)= 0.41965E-01
rms(prec ) = 0.84435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
2.4479 1.0990 1.0990 1.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3027.83123525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39916282
PAW double counting = 5946.78016129 -5885.36677559
entropy T*S EENTRO = 0.01347316
eigenvalues EBANDS = -583.36058604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33384006 eV
energy without entropy = -91.34731321 energy(sigma->0) = -91.33833111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8367404E-02 (-0.4449294E-02)
number of electron 49.9999860 magnetization
augmentation part 2.0571486 magnetization
Broyden mixing:
rms(total) = 0.30270E-01 rms(broyden)= 0.30258E-01
rms(prec ) = 0.52832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.5013 2.5013 0.9495 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3037.72125111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79347347
PAW double counting = 5963.50507046 -5902.10743495
entropy T*S EENTRO = 0.01376237
eigenvalues EBANDS = -573.84105243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32547265 eV
energy without entropy = -91.33923502 energy(sigma->0) = -91.33006011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4798533E-02 (-0.1352301E-02)
number of electron 49.9999860 magnetization
augmentation part 2.0648025 magnetization
Broyden mixing:
rms(total) = 0.14948E-01 rms(broyden)= 0.14940E-01
rms(prec ) = 0.29751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
2.8699 2.0294 2.0294 0.9369 1.1469 1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3038.88856908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69193810
PAW double counting = 5877.48453394 -5816.03870098
entropy T*S EENTRO = 0.01376164
eigenvalues EBANDS = -572.62519434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33027118 eV
energy without entropy = -91.34403282 energy(sigma->0) = -91.33485840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3092406E-02 (-0.2932688E-03)
number of electron 49.9999860 magnetization
augmentation part 2.0650516 magnetization
Broyden mixing:
rms(total) = 0.11249E-01 rms(broyden)= 0.11248E-01
rms(prec ) = 0.18923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8298
3.7997 2.5352 2.1529 1.1670 1.1670 0.9325 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3041.97115695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79823806
PAW double counting = 5900.48330529 -5839.03514226
entropy T*S EENTRO = 0.01372421
eigenvalues EBANDS = -569.65429149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33336359 eV
energy without entropy = -91.34708780 energy(sigma->0) = -91.33793833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3784233E-02 (-0.2484342E-03)
number of electron 49.9999860 magnetization
augmentation part 2.0612581 magnetization
Broyden mixing:
rms(total) = 0.54857E-02 rms(broyden)= 0.54800E-02
rms(prec ) = 0.92197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
4.3462 2.5176 2.1808 1.5084 0.9535 1.0285 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3043.80017487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82627734
PAW double counting = 5905.17972280 -5843.73608431
entropy T*S EENTRO = 0.01379331
eigenvalues EBANDS = -567.85264164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33714782 eV
energy without entropy = -91.35094114 energy(sigma->0) = -91.34174560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3161072E-02 (-0.7979960E-04)
number of electron 49.9999860 magnetization
augmentation part 2.0628588 magnetization
Broyden mixing:
rms(total) = 0.25690E-02 rms(broyden)= 0.25666E-02
rms(prec ) = 0.47080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9711
5.7262 2.7034 2.3746 1.7509 1.1135 1.1135 0.9184 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3043.96392330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80995261
PAW double counting = 5903.04864314 -5841.60186816
entropy T*S EENTRO = 0.01385410
eigenvalues EBANDS = -567.67892683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34030890 eV
energy without entropy = -91.35416300 energy(sigma->0) = -91.34492693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1316755E-02 (-0.1513106E-04)
number of electron 49.9999860 magnetization
augmentation part 2.0624304 magnetization
Broyden mixing:
rms(total) = 0.20248E-02 rms(broyden)= 0.20244E-02
rms(prec ) = 0.33171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
6.0214 2.7362 2.0639 2.0639 0.9391 0.9391 1.1436 1.1436 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.20760553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81706255
PAW double counting = 5906.28591904 -5844.84157799
entropy T*S EENTRO = 0.01384717
eigenvalues EBANDS = -567.44123044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34162565 eV
energy without entropy = -91.35547282 energy(sigma->0) = -91.34624138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1016889E-02 (-0.1618026E-04)
number of electron 49.9999860 magnetization
augmentation part 2.0626827 magnetization
Broyden mixing:
rms(total) = 0.11931E-02 rms(broyden)= 0.11916E-02
rms(prec ) = 0.19913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0176
6.8723 3.1978 2.5415 2.0238 1.1656 1.1656 1.2129 0.9421 0.9421 1.0647
1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.10378783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80848804
PAW double counting = 5901.92607463 -5840.47999315
entropy T*S EENTRO = 0.01380593
eigenvalues EBANDS = -567.53918971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34264254 eV
energy without entropy = -91.35644848 energy(sigma->0) = -91.34724452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4380351E-03 (-0.3732436E-05)
number of electron 49.9999860 magnetization
augmentation part 2.0626417 magnetization
Broyden mixing:
rms(total) = 0.11623E-02 rms(broyden)= 0.11622E-02
rms(prec ) = 0.15655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
7.1035 3.4285 2.5698 2.0328 1.7266 1.1470 1.1470 1.0285 1.0285 0.9363
0.9363 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.13603736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80979435
PAW double counting = 5903.28294315 -5841.83738813
entropy T*S EENTRO = 0.01381961
eigenvalues EBANDS = -567.50817173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34308058 eV
energy without entropy = -91.35690018 energy(sigma->0) = -91.34768711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1619625E-03 (-0.2174417E-05)
number of electron 49.9999860 magnetization
augmentation part 2.0626526 magnetization
Broyden mixing:
rms(total) = 0.59511E-03 rms(broyden)= 0.59472E-03
rms(prec ) = 0.81311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0909
7.4665 4.2947 2.5569 2.5569 1.8209 1.0834 1.0834 1.1559 1.1559 1.1142
0.9547 0.9547 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.11105223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80868312
PAW double counting = 5902.40174574 -5840.95592157
entropy T*S EENTRO = 0.01383280
eigenvalues EBANDS = -567.53248994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34324254 eV
energy without entropy = -91.35707534 energy(sigma->0) = -91.34785347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1287036E-03 (-0.1553433E-05)
number of electron 49.9999860 magnetization
augmentation part 2.0625615 magnetization
Broyden mixing:
rms(total) = 0.32023E-03 rms(broyden)= 0.32005E-03
rms(prec ) = 0.41768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.6538 4.4587 2.6787 2.4859 1.8595 1.0610 1.0610 1.3499 1.1621 1.1621
0.9610 0.9610 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.09716147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80822701
PAW double counting = 5902.27446670 -5840.82874640
entropy T*S EENTRO = 0.01383564
eigenvalues EBANDS = -567.54595226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34337124 eV
energy without entropy = -91.35720689 energy(sigma->0) = -91.34798312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2248932E-04 (-0.2972300E-06)
number of electron 49.9999860 magnetization
augmentation part 2.0625065 magnetization
Broyden mixing:
rms(total) = 0.21405E-03 rms(broyden)= 0.21399E-03
rms(prec ) = 0.28901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0986
7.8391 4.7634 2.7174 2.7174 1.9535 1.8441 1.1106 1.1106 1.1729 1.1729
1.1490 1.1490 0.9166 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.10700380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80888015
PAW double counting = 5902.76273723 -5841.31717165
entropy T*S EENTRO = 0.01383390
eigenvalues EBANDS = -567.53662911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34339373 eV
energy without entropy = -91.35722763 energy(sigma->0) = -91.34800503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1813487E-04 (-0.3245867E-06)
number of electron 49.9999860 magnetization
augmentation part 2.0624744 magnetization
Broyden mixing:
rms(total) = 0.13713E-03 rms(broyden)= 0.13701E-03
rms(prec ) = 0.17149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0707
7.9583 4.9871 3.0488 2.6398 2.1845 1.9010 1.1157 1.1157 1.1499 1.1499
1.0766 1.0766 0.9344 0.9344 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.10759506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80898755
PAW double counting = 5902.75934081 -5841.31384367
entropy T*S EENTRO = 0.01382803
eigenvalues EBANDS = -567.53608908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34341187 eV
energy without entropy = -91.35723990 energy(sigma->0) = -91.34802121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1433508E-05 (-0.8281424E-07)
number of electron 49.9999860 magnetization
augmentation part 2.0624744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.39680835
-Hartree energ DENC = -3044.10740094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80894294
PAW double counting = 5902.71493566 -5841.26940011
entropy T*S EENTRO = 0.01382841
eigenvalues EBANDS = -567.53627881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34341330 eV
energy without entropy = -91.35724171 energy(sigma->0) = -91.34802277
--------------------------------------------------------------------------------------------------------
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 -79.7189 2 -79.7288 3 -79.7488 4 -79.7739 5 -93.1805
6 -93.1425 7 -93.1886 8 -93.1303 9 -39.6784 10 -39.6604
11 -39.6690 12 -39.6401 13 -39.7687 14 -39.7201 15 -40.4066
16 -39.6619 17 -39.6429 18 -40.4083
E-fermi : -5.6921 XC(G=0): -2.5944 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3417 2.00000
2 -23.8255 2.00000
3 -23.8023 2.00000
4 -23.2721 2.00000
5 -14.3183 2.00000
6 -13.1347 2.00000
7 -13.0588 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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--------------------------------------------------------------------------------------------------------
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
13.685 -16.769 -0.039 -0.022 0.000 0.049 0.027 -0.001
-16.769 20.576 0.049 0.028 -0.001 -0.062 -0.035 0.001
-0.039 0.049 -10.253 0.009 -0.037 12.666 -0.012 0.049
-0.022 0.028 0.009 -10.254 0.060 -0.012 12.668 -0.081
0.000 -0.001 -0.037 0.060 -10.358 0.049 -0.081 12.806
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-0.001 0.001 0.049 -0.081 12.806 -0.066 0.108 -15.755
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.135 0.073 -0.001 0.054 0.030 -0.001
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0.135 0.126 2.254 -0.024 0.073 0.274 -0.014 0.050
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-0.001 -0.002 0.073 -0.113 2.476 0.050 -0.082 0.421
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-0.001 -0.000 0.050 -0.082 0.421 0.014 -0.023 0.080
------------------------ 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 255.89054 1254.61661 -433.11243 -66.08370 -74.55653 -691.34000
Hartree 924.53478 1695.63531 423.93092 -49.82731 -48.28010 -448.97081
E(xc) -204.51891 -203.89184 -204.94636 0.02655 -0.09326 -0.59762
Local -1757.00339 -3505.79661 -584.57744 117.00391 119.13326 1117.11367
n-local 15.06396 13.60469 15.68598 -0.33158 0.12154 0.78759
augment 7.53154 6.97340 8.05290 0.03539 0.08809 0.74342
Kinetic 748.06692 728.31371 764.55384 -0.79106 3.76464 22.16817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9015068 -3.0116704 -2.8795139 0.0321996 0.1776441 -0.0955869
in kB -4.6487285 -4.8252300 -4.6134919 0.0515894 0.2846173 -0.1531472
external PRESSURE = -4.6958168 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.182E+03 0.633E+02 0.329E+02 -.198E+03 -.722E+02 -.327E+00 0.159E+02 0.896E+01 0.308E-04 -.358E-03 -.173E-03
-.164E+03 -.511E+02 0.108E+03 0.175E+03 0.544E+02 -.116E+03 -.107E+02 -.336E+01 0.814E+01 0.108E-03 0.382E-04 -.194E-03
0.932E+02 0.541E+02 -.185E+03 -.929E+02 -.594E+02 0.204E+03 -.303E+00 0.530E+01 -.189E+02 -.135E-03 -.974E-04 0.335E-03
0.111E+03 -.146E+03 0.505E+02 -.126E+03 0.154E+03 -.624E+02 0.152E+02 -.755E+01 0.120E+02 -.267E-04 0.235E-03 -.226E-04
0.110E+03 0.139E+03 -.190E+02 -.112E+03 -.141E+03 0.190E+02 0.264E+01 0.252E+01 0.260E-02 0.282E-03 -.135E-03 -.160E-03
-.163E+03 0.836E+02 0.401E+02 0.166E+03 -.854E+02 -.403E+02 -.339E+01 0.187E+01 0.151E+00 -.387E-03 0.280E-03 -.369E-04
0.102E+03 -.958E+02 -.131E+03 -.103E+03 0.978E+02 0.134E+03 0.116E+01 -.194E+01 -.236E+01 -.266E-04 0.884E-04 0.179E-03
-.683E+02 -.153E+03 0.753E+02 0.694E+02 0.157E+03 -.763E+02 -.882E+00 -.321E+01 0.830E+00 0.280E-03 -.320E-03 -.139E-03
0.865E+01 0.396E+02 -.331E+02 -.861E+01 -.419E+02 0.351E+02 -.438E-01 0.244E+01 -.207E+01 -.166E-05 -.408E-04 0.150E-04
0.438E+02 0.169E+02 0.280E+02 -.462E+02 -.171E+02 -.301E+02 0.235E+01 0.216E+00 0.209E+01 0.626E-05 -.937E-05 -.600E-07
-.285E+02 0.236E+02 0.417E+02 0.296E+02 -.249E+02 -.445E+02 -.112E+01 0.125E+01 0.276E+01 -.165E-04 -.659E-05 -.290E-04
-.439E+02 0.131E+02 -.287E+02 0.460E+02 -.135E+02 0.311E+02 -.210E+01 0.339E+00 -.237E+01 -.753E-05 0.153E-04 0.135E-04
0.497E+02 -.176E+02 -.121E+02 -.528E+02 0.183E+02 0.121E+02 0.313E+01 -.722E+00 0.138E-01 0.123E-05 -.631E-06 0.398E-04
-.999E+01 -.250E+02 -.483E+02 0.115E+02 0.263E+02 0.509E+02 -.152E+01 -.124E+01 -.252E+01 0.412E-05 0.278E-04 0.516E-04
0.776E+00 -.141E+02 0.122E+02 0.127E+01 0.181E+02 -.136E+02 -.214E+01 -.422E+01 0.143E+01 0.285E-04 -.244E-04 0.215E-04
0.234E+01 -.271E+02 0.477E+02 -.301E+01 0.282E+02 -.507E+02 0.678E+00 -.119E+01 0.292E+01 0.178E-04 0.160E-04 -.289E-04
-.340E+02 -.379E+02 -.158E+02 0.359E+02 0.399E+02 0.175E+02 -.187E+01 -.198E+01 -.164E+01 -.278E-04 0.999E-05 -.159E-04
0.209E+02 0.758E+01 -.157E+01 -.230E+02 -.117E+02 0.291E+01 0.215E+01 0.425E+01 -.141E+01 0.580E-04 0.310E-04 0.107E-04
-----------------------------------------------------------------------------------------------
-.292E+01 -.867E+01 -.800E+01 -.320E-13 -.249E-13 0.679E-13 0.291E+01 0.865E+01 0.800E+01 0.188E-03 -.250E-03 -.134E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74256 2.14235 4.93325 -0.152408 0.078646 0.097689
5.86125 4.53935 4.28742 -0.015662 -0.107904 0.005389
3.15960 3.53014 6.67614 0.048721 -0.056741 -0.074575
3.63400 5.75826 5.21463 -0.182409 -0.046557 0.136638
3.33318 2.15290 5.78834 0.031624 -0.016599 -0.015438
6.12321 2.93719 4.53433 -0.003952 0.080533 -0.025580
2.97300 5.16189 6.60032 0.037096 -0.007959 0.006370
5.06706 5.96386 4.44393 0.177857 0.050906 -0.114694
3.35256 1.01746 6.75016 -0.003263 0.053197 -0.053801
2.21731 2.05167 4.80269 0.027924 -0.022498 0.055524
6.63411 2.36026 3.26934 0.002778 -0.047030 -0.060126
7.10273 2.78197 5.64024 0.046431 0.016859 0.056163
1.52653 5.49756 6.59225 -0.013497 0.012243 -0.022906
3.67955 5.74138 7.77232 -0.007312 0.016178 0.048867
3.16253 9.17063 4.73650 -0.089403 -0.187358 0.042626
4.75870 6.50556 3.09902 0.005664 -0.012887 -0.060048
5.93738 6.89003 5.21631 0.001001 0.019032 0.053735
2.83560 8.52272 4.95339 0.088810 0.177937 -0.075832
-----------------------------------------------------------------------------------
total drift: -0.014319 -0.019690 -0.001229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3434133004 eV
energy without entropy= -91.3572417100 energy(sigma->0) = -91.34802277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.213
2 1.233 2.982 0.004 4.219
3 1.237 2.971 0.005 4.213
4 1.238 2.972 0.005 4.215
5 0.672 0.950 0.302 1.923
6 0.671 0.956 0.309 1.936
7 0.674 0.958 0.304 1.936
8 0.673 0.960 0.311 1.944
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 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 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.294
User time (sec): 157.474
System time (sec): 0.820
Elapsed time (sec): 158.497
Maximum memory used (kb): 886728.
Average memory used (kb): N/A
Minor page faults: 166885
Major page faults: 0
Voluntary context switches: 3265