iterations/neb0_image05_iter278_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 09:28:45
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 0.470 0.273 0.493- 5 1.63 6 1.64
2 0.607 0.505 0.528- 6 1.65 8 1.65
3 0.249 0.364 0.623- 5 1.64 7 1.64
4 0.172 0.606 0.520- 18 0.97 7 1.65
5 0.325 0.235 0.557- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.615 0.350 0.475- 12 1.48 11 1.50 1 1.64 2 1.65
7 0.233 0.526 0.651- 13 1.48 14 1.50 3 1.64 4 1.65
8 0.580 0.655 0.465- 17 1.48 15 1.50 16 1.50 2 1.65
9 0.343 0.140 0.669- 5 1.48
10 0.243 0.178 0.447- 5 1.49
11 0.646 0.350 0.328- 6 1.50
12 0.714 0.277 0.558- 6 1.48
13 0.129 0.549 0.752- 7 1.48
14 0.365 0.574 0.703- 7 1.50
15 0.543 0.749 0.575- 8 1.50
16 0.469 0.647 0.364- 8 1.50
17 0.701 0.702 0.394- 8 1.48
18 0.204 0.592 0.430- 4 0.97
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)
0.470175150 0.273130420 0.492794850
0.607345660 0.505321270 0.527907160
0.248862460 0.364395120 0.622679340
0.172135120 0.606129170 0.520266500
0.325473170 0.235398220 0.557106660
0.614687920 0.349568240 0.475149230
0.233392630 0.525618960 0.650618020
0.580174760 0.655002410 0.464626870
0.342669110 0.139566180 0.668792160
0.243488210 0.178056860 0.447086400
0.645893110 0.349636670 0.328477650
0.714183160 0.277260320 0.557917900
0.128928400 0.549020050 0.752479370
0.365438140 0.573526470 0.703077190
0.542642710 0.749009850 0.574817010
0.469274100 0.647408530 0.364107900
0.700845860 0.702277930 0.393571520
0.204476380 0.592191480 0.429582500
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)
0.47017515 0.27313042 0.49279485
0.60734566 0.50532127 0.52790716
0.24886246 0.36439512 0.62267934
0.17213512 0.60612917 0.52026650
0.32547317 0.23539822 0.55710666
0.61468792 0.34956824 0.47514923
0.23339263 0.52561896 0.65061802
0.58017476 0.65500241 0.46462687
0.34266911 0.13956618 0.66879216
0.24348821 0.17805686 0.44708640
0.64589311 0.34963667 0.32847765
0.71418316 0.27726032 0.55791790
0.12892840 0.54902005 0.75247937
0.36543814 0.57352647 0.70307719
0.54264271 0.74900985 0.57481701
0.46927410 0.64740853 0.36410790
0.70084586 0.70227793 0.39357152
0.20447638 0.59219148 0.42958250
position of ions in cartesian coordinates (Angst):
4.70175150 2.73130420 4.92794850
6.07345660 5.05321270 5.27907160
2.48862460 3.64395120 6.22679340
1.72135120 6.06129170 5.20266500
3.25473170 2.35398220 5.57106660
6.14687920 3.49568240 4.75149230
2.33392630 5.25618960 6.50618020
5.80174760 6.55002410 4.64626870
3.42669110 1.39566180 6.68792160
2.43488210 1.78056860 4.47086400
6.45893110 3.49636670 3.28477650
7.14183160 2.77260320 5.57917900
1.28928400 5.49020050 7.52479370
3.65438140 5.73526470 7.03077190
5.42642710 7.49009850 5.74817010
4.69274100 6.47408530 3.64107900
7.00845860 7.02277930 3.93571520
2.04476380 5.92191480 4.29582500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4064 (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) : 0.3680790E+03 (-0.1431197E+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 = 894.97571696
-Hartree energ DENC = -2688.98383741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90306690
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01430830
eigenvalues EBANDS = -270.52649232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.07896383 eV
energy without entropy = 368.09327212 energy(sigma->0) = 368.08373326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639017E+03 (-0.3507958E+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 = 894.97571696
-Hartree energ DENC = -2688.98383741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90306690
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01014951
eigenvalues EBANDS = -634.45267713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17723683 eV
energy without entropy = 4.16708732 energy(sigma->0) = 4.17385366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9941538E+02 (-0.9906712E+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 = 894.97571696
-Hartree energ DENC = -2688.98383741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90306690
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02354725
eigenvalues EBANDS = -733.88145028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23813859 eV
energy without entropy = -95.26168583 energy(sigma->0) = -95.24598767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4914598E+01 (-0.4902051E+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 = 894.97571696
-Hartree energ DENC = -2688.98383741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90306690
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02632672
eigenvalues EBANDS = -738.79882824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15273707 eV
energy without entropy = -100.17906379 energy(sigma->0) = -100.16151264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9885447E-01 (-0.9880963E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6731726 magnetization
Broyden mixing:
rms(total) = 0.22258E+01 rms(broyden)= 0.22247E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2688.98383741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90306690
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02611336
eigenvalues EBANDS = -738.89746934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25159153 eV
energy without entropy = -100.27770490 energy(sigma->0) = -100.26029599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8660689E+01 (-0.3100231E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1083374 magnetization
Broyden mixing:
rms(total) = 0.11751E+01 rms(broyden)= 0.11747E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2791.75127699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67109071
PAW double counting = 3110.78815713 -3049.20556477
entropy T*S EENTRO = 0.02551982
eigenvalues EBANDS = -632.72969677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59090272 eV
energy without entropy = -91.61642254 energy(sigma->0) = -91.59940932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8284727E+00 (-0.1748556E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0240257 magnetization
Broyden mixing:
rms(total) = 0.48350E+00 rms(broyden)= 0.48343E+00
rms(prec ) = 0.59032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1255 1.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2817.49179978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74279750
PAW double counting = 4742.21963345 -4680.74543875
entropy T*S EENTRO = 0.02539916
eigenvalues EBANDS = -608.12388974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76243000 eV
energy without entropy = -90.78782916 energy(sigma->0) = -90.77089639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3795466E+00 (-0.5462065E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0451977 magnetization
Broyden mixing:
rms(total) = 0.17120E+00 rms(broyden)= 0.17116E+00
rms(prec ) = 0.23274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
2.1776 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2832.73802699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99387906
PAW double counting = 5466.96601466 -5405.49898898
entropy T*S EENTRO = 0.02352450
eigenvalues EBANDS = -593.74015378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38288336 eV
energy without entropy = -90.40640787 energy(sigma->0) = -90.39072487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8461186E-01 (-0.1228465E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0493641 magnetization
Broyden mixing:
rms(total) = 0.49575E-01 rms(broyden)= 0.49525E-01
rms(prec ) = 0.96856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
2.2753 1.1303 1.1303 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2848.01089051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97565954
PAW double counting = 5768.41318414 -5707.00068472
entropy T*S EENTRO = 0.02576796
eigenvalues EBANDS = -579.31217607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29827151 eV
energy without entropy = -90.32403947 energy(sigma->0) = -90.30686083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9221609E-02 (-0.2334649E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0436998 magnetization
Broyden mixing:
rms(total) = 0.31182E-01 rms(broyden)= 0.31166E-01
rms(prec ) = 0.65869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
2.2828 1.7221 1.0600 1.0600 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2852.97075363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20223723
PAW double counting = 5799.43153504 -5738.03066343
entropy T*S EENTRO = 0.02394145
eigenvalues EBANDS = -574.55621472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28904990 eV
energy without entropy = -90.31299135 energy(sigma->0) = -90.29703038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6794612E-03 (-0.1099624E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0404054 magnetization
Broyden mixing:
rms(total) = 0.20554E-01 rms(broyden)= 0.20541E-01
rms(prec ) = 0.44591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
2.3409 2.3409 1.0615 1.0615 0.8185 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2857.53334537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33986091
PAW double counting = 5786.22417620 -5724.80963285
entropy T*S EENTRO = 0.02366006
eigenvalues EBANDS = -570.14531646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28972936 eV
energy without entropy = -90.31338942 energy(sigma->0) = -90.29761605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2443628E-02 (-0.2207450E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0421496 magnetization
Broyden mixing:
rms(total) = 0.11214E-01 rms(broyden)= 0.11194E-01
rms(prec ) = 0.28472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
2.5338 2.5338 1.1841 1.1841 1.0130 0.7884 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2859.94781839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38517824
PAW double counting = 5763.48114188 -5702.05011564
entropy T*S EENTRO = 0.02421662
eigenvalues EBANDS = -567.79564386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29217299 eV
energy without entropy = -90.31638960 energy(sigma->0) = -90.30024519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3863074E-02 (-0.2765244E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0444987 magnetization
Broyden mixing:
rms(total) = 0.11183E-01 rms(broyden)= 0.11175E-01
rms(prec ) = 0.20281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
2.9141 2.4277 1.3501 1.1284 1.1284 1.0003 0.7637 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2861.62811286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39928211
PAW double counting = 5749.62703586 -5688.18213871
entropy T*S EENTRO = 0.02384491
eigenvalues EBANDS = -566.14681553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29603606 eV
energy without entropy = -90.31988097 energy(sigma->0) = -90.30398436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2857650E-02 (-0.1550152E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0420290 magnetization
Broyden mixing:
rms(total) = 0.50060E-02 rms(broyden)= 0.49977E-02
rms(prec ) = 0.11902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
4.0536 2.6033 1.9907 1.0757 1.0757 0.9924 0.9924 0.7546 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2863.08052454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44070693
PAW double counting = 5756.21128159 -5694.77038335
entropy T*S EENTRO = 0.02402690
eigenvalues EBANDS = -564.73486940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29889371 eV
energy without entropy = -90.32292061 energy(sigma->0) = -90.30690268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.3209744E-02 (-0.6478882E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0420387 magnetization
Broyden mixing:
rms(total) = 0.35445E-02 rms(broyden)= 0.35430E-02
rms(prec ) = 0.66632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
4.8620 2.5515 2.4140 1.1444 1.1444 0.9956 0.9956 1.0069 0.7495 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2863.86847544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43707357
PAW double counting = 5751.31420297 -5689.86946645
entropy T*S EENTRO = 0.02392841
eigenvalues EBANDS = -563.95023466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30210345 eV
energy without entropy = -90.32603186 energy(sigma->0) = -90.31007959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2598228E-02 (-0.3343957E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0422015 magnetization
Broyden mixing:
rms(total) = 0.21631E-02 rms(broyden)= 0.21619E-02
rms(prec ) = 0.38616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
6.3401 2.8098 2.3784 1.9347 1.0231 1.0231 1.0657 1.0657 0.9271 0.7483
0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.22913808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44201210
PAW double counting = 5754.72451348 -5693.28177379
entropy T*S EENTRO = 0.02398663
eigenvalues EBANDS = -563.59517017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30470168 eV
energy without entropy = -90.32868831 energy(sigma->0) = -90.31269722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1235917E-02 (-0.1440974E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0425793 magnetization
Broyden mixing:
rms(total) = 0.14434E-02 rms(broyden)= 0.14421E-02
rms(prec ) = 0.22938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
6.7359 3.3465 2.5806 2.0830 1.0422 1.0422 1.2842 1.1362 1.1362 0.9424
0.7497 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.12990868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42920348
PAW double counting = 5751.19055885 -5689.74700464
entropy T*S EENTRO = 0.02393658
eigenvalues EBANDS = -563.68359135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30593760 eV
energy without entropy = -90.32987418 energy(sigma->0) = -90.31391646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5717775E-03 (-0.7940812E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0427779 magnetization
Broyden mixing:
rms(total) = 0.97813E-03 rms(broyden)= 0.97723E-03
rms(prec ) = 0.13624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.2002 3.7677 2.5906 2.1348 1.8413 1.0345 1.0345 1.0962 1.0962 0.7512
0.7512 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.12442214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42730361
PAW double counting = 5752.91275664 -5691.46866259
entropy T*S EENTRO = 0.02396421
eigenvalues EBANDS = -563.68831727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30650938 eV
energy without entropy = -90.33047359 energy(sigma->0) = -90.31449745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1557169E-03 (-0.3881210E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0424211 magnetization
Broyden mixing:
rms(total) = 0.79524E-03 rms(broyden)= 0.79434E-03
rms(prec ) = 0.10456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
7.4670 3.9947 2.5028 2.5028 1.6611 1.0820 1.0820 1.1279 1.1279 0.7516
0.7516 0.9667 0.9667 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.14112201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42908949
PAW double counting = 5754.10588352 -5692.66244735
entropy T*S EENTRO = 0.02394440
eigenvalues EBANDS = -563.67288131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30666509 eV
energy without entropy = -90.33060949 energy(sigma->0) = -90.31464656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4811315E-04 (-0.6787953E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0424222 magnetization
Broyden mixing:
rms(total) = 0.31923E-03 rms(broyden)= 0.31914E-03
rms(prec ) = 0.44167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
7.7003 4.4192 2.5745 2.5745 2.0547 1.2736 1.0978 1.0978 1.1442 1.1442
0.7515 0.7515 1.0409 0.9879 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.12339563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42809583
PAW double counting = 5753.56386777 -5692.12030667
entropy T*S EENTRO = 0.02394892
eigenvalues EBANDS = -563.68979158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30671321 eV
energy without entropy = -90.33066212 energy(sigma->0) = -90.31469618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.2803446E-04 (-0.1349840E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0424629 magnetization
Broyden mixing:
rms(total) = 0.44797E-03 rms(broyden)= 0.44750E-03
rms(prec ) = 0.56982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.8677 4.6118 2.7197 2.7197 1.9659 1.6808 1.0922 1.0922 1.1007 1.1007
0.7517 0.7517 0.8878 0.8878 0.9015 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.12472100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42831105
PAW double counting = 5753.16339331 -5691.71976637
entropy T*S EENTRO = 0.02395077
eigenvalues EBANDS = -563.68877717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30674124 eV
energy without entropy = -90.33069201 energy(sigma->0) = -90.31472483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3755623E-05 (-0.1561564E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0424629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.97571696
-Hartree energ DENC = -2864.12285832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42822240
PAW double counting = 5753.03599172 -5691.59233712
entropy T*S EENTRO = 0.02395002
eigenvalues EBANDS = -563.69058185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30674500 eV
energy without entropy = -90.33069501 energy(sigma->0) = -90.31472834
--------------------------------------------------------------------------------------------------------
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 -79.8145 2 -79.7543 3 -79.6299 4 -79.5559 5 -93.0925
6 -93.2403 7 -92.8743 8 -92.8091 9 -39.6052 10 -39.6648
11 -39.7327 12 -39.8046 13 -39.3711 14 -39.4341 15 -39.7825
16 -39.7859 17 -39.7867 18 -43.8776
E-fermi : -5.7678 XC(G=0): -2.6389 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0041 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.790 20.605 0.024 0.030 -0.003 -0.030 -0.038 0.004
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-0.024 0.030 0.012 -10.257 0.042 -0.016 12.672 -0.057
0.003 -0.003 -0.055 0.042 -10.387 0.073 -0.057 12.846
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 741.90036 871.58801 -718.51459 -66.05033 -34.42952 -300.14811
Hartree 1414.29725 1336.57151 113.26248 -33.90416 -28.53624 -205.14682
E(xc) -204.26240 -203.67078 -204.29787 -0.07312 0.03489 -0.27085
Local -2742.61223 -2769.77020 27.37465 95.24202 64.73930 492.70789
n-local 16.17201 15.90501 17.75530 -0.57055 -0.20877 0.29339
augment 7.78349 7.06498 6.87510 0.28112 -0.15166 0.59222
Kinetic 756.85583 732.47282 746.43144 5.12750 -2.15021 11.33099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3326322 -2.3056036 -3.5804487 0.0524775 -0.7022148 -0.6412981
in kB -3.7372905 -3.6939858 -5.7365137 0.0840782 -1.1250726 -1.0274733
external PRESSURE = -4.3892633 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
-----------------------------------------------------------------------------------------------
-.405E+02 0.141E+03 0.785E+02 0.416E+02 -.149E+03 -.882E+02 -.711E+00 0.785E+01 0.960E+01 -.935E-04 -.700E-03 -.488E-03
-.111E+03 -.655E+02 -.741E+02 0.115E+03 0.662E+02 0.968E+02 -.422E+01 -.104E+01 -.227E+02 -.231E-03 0.170E-03 -.868E-03
0.119E+03 0.758E+02 -.102E+03 -.131E+03 -.818E+02 0.110E+03 0.124E+02 0.602E+01 -.830E+01 -.397E-03 0.144E-03 0.884E-03
0.127E+03 -.149E+03 0.640E+02 -.155E+03 0.170E+03 -.517E+02 0.272E+02 -.213E+02 -.125E+02 -.108E-03 -.269E-03 0.919E-03
0.665E+02 0.161E+03 -.389E+01 -.678E+02 -.164E+03 0.451E+01 0.101E+01 0.322E+01 -.372E+00 0.693E-03 0.417E-03 0.312E-04
-.140E+03 0.776E+02 0.607E+02 0.143E+03 -.787E+02 -.621E+02 -.328E+01 0.106E+01 0.123E+01 -.771E-03 -.192E-02 -.511E-03
0.185E+02 -.786E+02 -.135E+03 -.189E+02 0.805E+02 0.138E+03 0.197E+00 -.184E+01 -.290E+01 -.480E-05 -.250E-03 0.269E-03
-.212E+02 -.145E+03 0.547E+02 0.210E+02 0.148E+03 -.565E+02 -.882E-01 -.247E+01 0.186E+01 -.487E-03 0.154E-02 -.750E-03
0.889E+00 0.399E+02 -.353E+02 -.450E+00 -.422E+02 0.377E+02 -.347E+00 0.205E+01 -.244E+01 0.332E-04 -.833E-04 0.148E-03
0.293E+02 0.305E+02 0.330E+02 -.311E+02 -.317E+02 -.353E+02 0.175E+01 0.124E+01 0.235E+01 0.715E-04 -.246E-04 -.458E-04
-.211E+02 0.930E+01 0.494E+02 0.218E+02 -.936E+01 -.523E+02 -.632E+00 0.107E-01 0.304E+01 -.299E-04 -.704E-04 -.162E-03
-.383E+02 0.278E+02 -.195E+02 0.405E+02 -.294E+02 0.213E+02 -.216E+01 0.158E+01 -.182E+01 0.301E-04 -.813E-04 0.738E-04
0.308E+02 -.128E+02 -.428E+02 -.332E+02 0.132E+02 0.452E+02 0.231E+01 -.538E+00 -.222E+01 0.197E-04 -.624E-05 0.540E-04
-.224E+02 -.246E+02 -.366E+02 0.250E+02 0.256E+02 0.374E+02 -.270E+01 -.962E+00 -.115E+01 -.493E-04 0.355E-04 0.127E-03
-.459E+00 -.357E+02 -.232E+02 -.271E+00 0.375E+02 0.253E+02 0.792E+00 -.195E+01 -.230E+01 -.114E-03 0.133E-03 0.341E-04
0.164E+02 -.174E+02 0.378E+02 -.187E+02 0.173E+02 -.398E+02 0.220E+01 0.122E+00 0.205E+01 -.409E-04 0.825E-04 -.853E-04
-.299E+02 -.244E+02 0.239E+02 0.328E+02 0.255E+02 -.255E+02 -.260E+01 -.102E+01 0.154E+01 -.705E-04 0.465E-04 -.106E-03
-.127E+02 -.381E+01 0.976E+02 0.154E+02 0.283E+01 -.105E+03 -.252E+01 0.102E+01 0.775E+01 0.239E-04 -.191E-04 0.586E-04
-----------------------------------------------------------------------------------------------
-.286E+02 0.698E+01 0.273E+02 -.480E-13 -.173E-12 -.711E-13 0.285E+02 -.698E+01 -.273E+02 -.153E-02 -.859E-03 -.418E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70175 2.73130 4.92795 0.376171 0.244385 -0.136411
6.07346 5.05321 5.27907 0.031394 -0.293184 0.074461
2.48862 3.64395 6.22679 0.020979 0.009954 -0.182354
1.72135 6.06129 5.20266 0.126593 0.021655 -0.236308
3.25473 2.35398 5.57107 -0.306956 -0.091426 0.247646
6.14688 3.49568 4.75149 -0.191033 -0.058375 -0.100499
2.33393 5.25619 6.50618 -0.166415 0.027188 0.215796
5.80175 6.55002 4.64627 -0.241805 0.231943 -0.010453
3.42669 1.39566 6.68792 0.091945 -0.167390 0.019631
2.43488 1.78057 4.47086 -0.057573 0.034224 -0.001572
6.45893 3.49637 3.28478 0.033098 -0.043562 0.170282
7.14183 2.77260 5.57918 0.087880 0.015930 -0.016725
1.28928 5.49020 7.52479 -0.062763 -0.070304 0.128530
3.65438 5.73526 7.03077 -0.068545 0.059519 -0.291019
5.42643 7.49010 5.74817 0.062743 -0.105715 -0.105055
4.69274 6.47409 3.64108 -0.050832 0.023352 0.051007
7.00846 7.02278 3.93572 0.220171 0.116881 -0.060349
2.04476 5.92191 4.29583 0.094950 0.044923 0.233392
-----------------------------------------------------------------------------------
total drift: -0.008953 0.002762 -0.015232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3067449964 eV
energy without entropy= -90.3306950133 energy(sigma->0) = -90.31472834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.238 2.966 0.006 4.210
3 1.235 2.978 0.005 4.218
4 1.243 2.948 0.010 4.201
5 0.671 0.963 0.318 1.953
6 0.671 0.952 0.304 1.927
7 0.673 0.960 0.303 1.936
8 0.689 0.983 0.204 1.876
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.784
User time (sec): 159.552
System time (sec): 1.232
Elapsed time (sec): 161.065
Maximum memory used (kb): 889720.
Average memory used (kb): N/A
Minor page faults: 173640
Major page faults: 0
Voluntary context switches: 3576