iterations/neb0_image07_iter165_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:11:12
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 0.471 0.241 0.492- 5 1.64 6 1.64
2 0.599 0.466 0.418- 8 1.65 6 1.66
3 0.306 0.348 0.682- 7 1.65 5 1.65
4 0.354 0.545 0.508- 8 1.65 7 1.66
5 0.333 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.617 0.305 0.452- 11 1.49 12 1.50 1 1.64 2 1.66
7 0.291 0.510 0.657- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.496 0.593 0.439- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.343 0.100 0.662- 5 1.49
10 0.222 0.214 0.479- 5 1.49
11 0.665 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.548 0.659- 7 1.48
14 0.369 0.586 0.758- 7 1.49
15 0.348 0.894 0.492- 18 0.75
16 0.456 0.653 0.309- 8 1.48
17 0.565 0.691 0.527- 8 1.49
18 0.319 0.835 0.528- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470527540 0.241345190 0.492090220
0.598703900 0.466489910 0.418412560
0.305587230 0.348436910 0.682019950
0.353774680 0.544779460 0.507598160
0.332677850 0.222833340 0.578122440
0.616625800 0.304872800 0.451534520
0.290527540 0.510427440 0.656804660
0.495550830 0.593284400 0.438574210
0.342934590 0.100412660 0.661717030
0.221800310 0.214227950 0.478696390
0.664595550 0.235823760 0.329038540
0.713120650 0.282052740 0.563948740
0.147169140 0.548080360 0.658643680
0.369328680 0.585578600 0.758063810
0.348129730 0.894294890 0.492300210
0.455716600 0.652941580 0.308555500
0.564589030 0.691139700 0.527126620
0.318726320 0.835496120 0.527810590
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)
0.47052754 0.24134519 0.49209022
0.59870390 0.46648991 0.41841256
0.30558723 0.34843691 0.68201995
0.35377468 0.54477946 0.50759816
0.33267785 0.22283334 0.57812244
0.61662580 0.30487280 0.45153452
0.29052754 0.51042744 0.65680466
0.49555083 0.59328440 0.43857421
0.34293459 0.10041266 0.66171703
0.22180031 0.21422795 0.47869639
0.66459555 0.23582376 0.32903854
0.71312065 0.28205274 0.56394874
0.14716914 0.54808036 0.65864368
0.36932868 0.58557860 0.75806381
0.34812973 0.89429489 0.49230021
0.45571660 0.65294158 0.30855550
0.56458903 0.69113970 0.52712662
0.31872632 0.83549612 0.52781059
position of ions in cartesian coordinates (Angst):
4.70527540 2.41345190 4.92090220
5.98703900 4.66489910 4.18412560
3.05587230 3.48436910 6.82019950
3.53774680 5.44779460 5.07598160
3.32677850 2.22833340 5.78122440
6.16625800 3.04872800 4.51534520
2.90527540 5.10427440 6.56804660
4.95550830 5.93284400 4.38574210
3.42934590 1.00412660 6.61717030
2.21800310 2.14227950 4.78696390
6.64595550 2.35823760 3.29038540
7.13120650 2.82052740 5.63948740
1.47169140 5.48080360 6.58643680
3.69328680 5.85578600 7.58063810
3.48129730 8.94294890 4.92300210
4.55716600 6.52941580 3.08555500
5.64589030 6.91139700 5.27126620
3.18726320 8.35496120 5.27810590
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3706869E+03 (-0.1431649E+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 = 1105.68469078
-Hartree energ DENC = -2898.22742279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12463522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00064610
eigenvalues EBANDS = -269.61918977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.68688533 eV
energy without entropy = 370.68753143 energy(sigma->0) = 370.68710069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674978E+03 (-0.3548517E+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 = 1105.68469078
-Hartree energ DENC = -2898.22742279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12463522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00485159
eigenvalues EBANDS = -637.12249875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18907404 eV
energy without entropy = 3.18422245 energy(sigma->0) = 3.18745684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9956226E+02 (-0.9924712E+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 = 1105.68469078
-Hartree energ DENC = -2898.22742279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12463522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01503251
eigenvalues EBANDS = -736.69493586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37318216 eV
energy without entropy = -96.38821466 energy(sigma->0) = -96.37819299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4630432E+01 (-0.4618134E+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 = 1105.68469078
-Hartree energ DENC = -2898.22742279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12463522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01796131
eigenvalues EBANDS = -741.32829637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00361385 eV
energy without entropy = -101.02157517 energy(sigma->0) = -101.00960096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9616761E-01 (-0.9609535E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6881475 magnetization
Broyden mixing:
rms(total) = 0.22542E+01 rms(broyden)= 0.22533E+01
rms(prec ) = 0.27562E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -2898.22742279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12463522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769263
eigenvalues EBANDS = -741.42419529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09978146 eV
energy without entropy = -101.11747409 energy(sigma->0) = -101.10567901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8562974E+01 (-0.3051677E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1211483 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11825E+01
rms(prec ) = 0.13149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -2999.28004655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90765170
PAW double counting = 3136.94643436 -3075.31162210
entropy T*S EENTRO = 0.02181467
eigenvalues EBANDS = -637.14088148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53680742 eV
energy without entropy = -92.55862210 energy(sigma->0) = -92.54407898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8459782E+00 (-0.1722845E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0353816 magnetization
Broyden mixing:
rms(total) = 0.47773E+00 rms(broyden)= 0.47767E+00
rms(prec ) = 0.58155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1130 1.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3025.49881855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05540638
PAW double counting = 4824.30932923 -4762.79102629
entropy T*S EENTRO = 0.01942075
eigenvalues EBANDS = -612.10498270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69082920 eV
energy without entropy = -91.71024995 energy(sigma->0) = -91.69730278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3702111E+00 (-0.5248442E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0548028 magnetization
Broyden mixing:
rms(total) = 0.16442E+00 rms(broyden)= 0.16441E+00
rms(prec ) = 0.22341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2011 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3040.96873589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33340128
PAW double counting = 5572.53878809 -5511.02862429
entropy T*S EENTRO = 0.01684732
eigenvalues EBANDS = -597.53213661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32061813 eV
energy without entropy = -91.33746545 energy(sigma->0) = -91.32623390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8224853E-01 (-0.1309179E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0567573 magnetization
Broyden mixing:
rms(total) = 0.42300E-01 rms(broyden)= 0.42280E-01
rms(prec ) = 0.84984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
2.4215 1.0951 1.0951 1.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3056.80152774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33605129
PAW double counting = 5871.87531575 -5810.41904654
entropy T*S EENTRO = 0.01665906
eigenvalues EBANDS = -582.56566339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23836960 eV
energy without entropy = -91.25502866 energy(sigma->0) = -91.24392262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8598849E-02 (-0.4073241E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0468641 magnetization
Broyden mixing:
rms(total) = 0.28846E-01 rms(broyden)= 0.28835E-01
rms(prec ) = 0.52341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4791 2.4791 0.9593 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3066.31619751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70405327
PAW double counting = 5882.23973988 -5820.79657769
entropy T*S EENTRO = 0.01738540
eigenvalues EBANDS = -573.39801607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22977075 eV
energy without entropy = -91.24715615 energy(sigma->0) = -91.23556589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4133341E-02 (-0.1059692E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0530236 magnetization
Broyden mixing:
rms(total) = 0.13187E-01 rms(broyden)= 0.13181E-01
rms(prec ) = 0.29282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
2.7558 1.8394 1.8394 0.9727 1.1824 1.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3067.96211571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63472370
PAW double counting = 5807.31625024 -5745.82910820
entropy T*S EENTRO = 0.01755059
eigenvalues EBANDS = -571.73104669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23390409 eV
energy without entropy = -91.25145468 energy(sigma->0) = -91.23975429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2931794E-02 (-0.2604005E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0527229 magnetization
Broyden mixing:
rms(total) = 0.92822E-02 rms(broyden)= 0.92812E-02
rms(prec ) = 0.18632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
3.4095 2.5384 1.9286 0.9973 0.9973 1.1449 1.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3070.85753698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73312530
PAW double counting = 5824.64672762 -5763.15849220
entropy T*S EENTRO = 0.01758276
eigenvalues EBANDS = -568.93808437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23683589 eV
energy without entropy = -91.25441865 energy(sigma->0) = -91.24269681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3671664E-02 (-0.1036583E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0523586 magnetization
Broyden mixing:
rms(total) = 0.55878E-02 rms(broyden)= 0.55868E-02
rms(prec ) = 0.10259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
3.8159 2.4796 2.1304 0.9344 1.1327 1.1327 1.1925 1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3072.32482879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73304638
PAW double counting = 5816.21211156 -5754.71887211
entropy T*S EENTRO = 0.01767395
eigenvalues EBANDS = -567.47948053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24050755 eV
energy without entropy = -91.25818151 energy(sigma->0) = -91.24639887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2751034E-02 (-0.5578163E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0515498 magnetization
Broyden mixing:
rms(total) = 0.32235E-02 rms(broyden)= 0.32211E-02
rms(prec ) = 0.61213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
5.0953 2.6223 2.2950 0.9276 1.0956 1.2018 1.2018 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3072.99557468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74556259
PAW double counting = 5824.58954794 -5763.09876650
entropy T*S EENTRO = 0.01779428
eigenvalues EBANDS = -566.82166419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24325859 eV
energy without entropy = -91.26105286 energy(sigma->0) = -91.24919001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1874062E-02 (-0.2307875E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0508015 magnetization
Broyden mixing:
rms(total) = 0.32124E-02 rms(broyden)= 0.32115E-02
rms(prec ) = 0.47531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
5.8322 2.7049 2.3239 1.8839 1.1438 1.1438 0.9421 0.9421 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.35486749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75353239
PAW double counting = 5828.10240424 -5766.61383290
entropy T*S EENTRO = 0.01780785
eigenvalues EBANDS = -566.47001872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24513265 eV
energy without entropy = -91.26294050 energy(sigma->0) = -91.25106860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1464291E-02 (-0.1958326E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0513954 magnetization
Broyden mixing:
rms(total) = 0.11664E-02 rms(broyden)= 0.11653E-02
rms(prec ) = 0.20628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.7269 3.0898 2.4610 2.0976 1.0840 1.0840 1.1622 1.1622 1.1140 0.9361
0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.30807850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74318490
PAW double counting = 5823.71785334 -5762.22808299
entropy T*S EENTRO = 0.01778350
eigenvalues EBANDS = -566.50909917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24659694 eV
energy without entropy = -91.26438044 energy(sigma->0) = -91.25252477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5354127E-03 (-0.6311012E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0519226 magnetization
Broyden mixing:
rms(total) = 0.11725E-02 rms(broyden)= 0.11718E-02
rms(prec ) = 0.16220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0879
7.1862 3.7239 2.6968 2.2492 1.7922 1.0847 1.0847 1.1389 1.1389 0.9348
1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.24381260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73836696
PAW double counting = 5822.51376099 -5761.02318570
entropy T*S EENTRO = 0.01778143
eigenvalues EBANDS = -566.56988540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24713235 eV
energy without entropy = -91.26491378 energy(sigma->0) = -91.25305950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3352061E-03 (-0.4729809E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0515516 magnetization
Broyden mixing:
rms(total) = 0.44669E-03 rms(broyden)= 0.44618E-03
rms(prec ) = 0.59789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.4290 4.0554 2.6539 2.3553 1.8349 1.0579 1.0579 1.1359 1.1359 1.0020
1.0020 0.9488 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.26073580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74026275
PAW double counting = 5823.94016366 -5762.45052744
entropy T*S EENTRO = 0.01778307
eigenvalues EBANDS = -566.55425579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24746756 eV
energy without entropy = -91.26525063 energy(sigma->0) = -91.25339525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3544941E-04 (-0.2899647E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0515184 magnetization
Broyden mixing:
rms(total) = 0.25629E-03 rms(broyden)= 0.25624E-03
rms(prec ) = 0.37885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1145
7.7697 4.3576 2.5942 2.3853 2.3853 1.0746 1.0746 1.4433 1.1590 1.1590
1.1600 1.1600 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.24880446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73958194
PAW double counting = 5823.88370658 -5762.39389648
entropy T*S EENTRO = 0.01778134
eigenvalues EBANDS = -566.56571390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24750301 eV
energy without entropy = -91.26528434 energy(sigma->0) = -91.25343012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5321077E-04 (-0.8361214E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0515561 magnetization
Broyden mixing:
rms(total) = 0.25433E-03 rms(broyden)= 0.25412E-03
rms(prec ) = 0.33467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0740
7.9246 4.7182 2.6952 2.6952 2.0360 1.6987 1.0688 1.0688 1.1334 1.1334
1.0999 1.0999 0.9322 0.9322 0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.23978135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73937381
PAW double counting = 5823.82067139 -5762.33068499
entropy T*S EENTRO = 0.01778246
eigenvalues EBANDS = -566.57475951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24755622 eV
energy without entropy = -91.26533868 energy(sigma->0) = -91.25348370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5223250E-05 (-0.1301255E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0515561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.68469078
-Hartree energ DENC = -3073.23897965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73922847
PAW double counting = 5823.82663523 -5762.33667044
entropy T*S EENTRO = 0.01778354
eigenvalues EBANDS = -566.57540056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24756144 eV
energy without entropy = -91.26534498 energy(sigma->0) = -91.25348929
--------------------------------------------------------------------------------------------------------
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 -79.7256 2 -79.6968 3 -79.6983 4 -79.7014 5 -93.1155
6 -93.2427 7 -93.1893 8 -93.1354 9 -39.6383 10 -39.5877
11 -39.7090 12 -39.7197 13 -39.8277 14 -39.7864 15 -40.5844
16 -39.7045 17 -39.6313 18 -40.5928
E-fermi : -5.7494 XC(G=0): -2.5786 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3363 2.00000
2 -23.8023 2.00000
3 -23.7394 2.00000
4 -23.2280 2.00000
5 -14.1941 2.00000
6 -13.1000 2.00000
7 -12.9025 2.00000
8 -10.9861 2.00000
9 -10.4106 2.00000
10 -9.6072 2.00000
11 -9.4122 2.00000
12 -9.3127 2.00000
13 -9.2207 2.00000
14 -9.0165 2.00000
15 -8.7322 2.00000
16 -8.5936 2.00000
17 -8.1353 2.00000
18 -7.6947 2.00000
19 -7.4692 2.00000
20 -7.2173 2.00000
21 -6.9733 2.00000
22 -6.8843 2.00000
23 -6.2647 2.00164
24 -6.1345 2.02020
25 -5.9055 1.96973
26 0.1991 0.00000
27 0.3208 0.00000
28 0.5321 0.00000
29 0.5546 0.00000
30 0.6696 0.00000
31 1.1840 0.00000
32 1.3819 0.00000
33 1.5159 0.00000
34 1.5781 0.00000
35 1.7832 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3368 2.00000
2 -23.8028 2.00000
3 -23.7399 2.00000
4 -23.2285 2.00000
5 -14.1943 2.00000
6 -13.1004 2.00000
7 -12.9028 2.00000
8 -10.9867 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.773 -0.022 -0.024 -0.004 0.027 0.030 0.004
-16.773 20.582 0.027 0.030 0.005 -0.035 -0.038 -0.006
-0.022 0.027 -10.243 0.012 -0.040 12.653 -0.016 0.054
-0.024 0.030 0.012 -10.256 0.062 -0.016 12.669 -0.083
-0.004 0.005 -0.040 0.062 -10.363 0.054 -0.083 12.813
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0.030 -0.038 -0.016 12.669 -0.083 0.022 -15.570 0.111
0.004 -0.006 0.054 -0.083 12.813 -0.072 0.111 -15.763
total augmentation occupancy for first ion, spin component: 1
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0.003 0.002 0.054 -0.084 0.431 0.016 -0.024 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 339.87128 1111.43980 -345.62852 -60.10991 -126.28397 -710.47348
Hartree 988.28530 1596.14994 488.81260 -46.08255 -83.55926 -461.81056
E(xc) -204.35143 -203.95602 -204.71191 0.06298 -0.17158 -0.63936
Local -1902.77416 -3269.74338 -732.53939 108.33199 203.94250 1148.25617
n-local 15.38952 14.74708 14.87731 -1.25205 0.69732 1.06436
augment 7.33074 7.04718 7.87612 0.09102 0.08485 0.73222
Kinetic 745.19344 733.86726 760.64265 -0.72315 5.57914 22.56489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5222488 -2.9150999 -3.1380876 0.3183303 0.2890071 -0.3057682
in kB -5.6432671 -4.6705070 -5.0277727 0.5100216 0.4630406 -0.4898949
external PRESSURE = -5.1138490 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.172E+03 0.660E+02 0.308E+02 -.181E+03 -.756E+02 0.171E+01 0.876E+01 0.963E+01 0.344E-03 -.174E-03 0.212E-03
-.188E+03 -.676E+02 0.113E+03 0.204E+03 0.735E+02 -.123E+03 -.162E+02 -.628E+01 0.102E+02 0.659E-03 0.401E-03 -.404E-03
0.969E+02 0.645E+02 -.215E+03 -.988E+02 -.722E+02 0.239E+03 0.202E+01 0.770E+01 -.241E+02 -.420E-03 -.388E-04 0.507E-03
0.126E+03 -.118E+03 0.769E+02 -.141E+03 0.115E+03 -.922E+02 0.151E+02 0.250E+01 0.154E+02 -.179E-03 0.366E-03 -.125E-03
0.102E+03 0.152E+03 -.132E+02 -.105E+03 -.155E+03 0.129E+02 0.224E+01 0.272E+01 0.360E+00 -.107E-02 -.226E-03 0.796E-03
-.166E+03 0.902E+02 0.338E+02 0.169E+03 -.927E+02 -.342E+02 -.292E+01 0.267E+01 0.289E+00 0.110E-02 0.924E-03 -.403E-03
0.100E+03 -.112E+03 -.129E+03 -.101E+03 0.114E+03 0.130E+03 0.857E+00 -.195E+01 -.192E+01 -.196E-04 0.110E-03 0.895E-04
-.513E+02 -.162E+03 0.720E+02 0.516E+02 0.166E+03 -.722E+02 -.296E+00 -.358E+01 0.211E+00 0.239E-03 -.226E-03 -.665E-04
0.581E+01 0.426E+02 -.289E+02 -.559E+01 -.452E+02 0.307E+02 -.218E+00 0.264E+01 -.181E+01 -.671E-04 -.126E-03 0.854E-04
0.438E+02 0.193E+02 0.291E+02 -.461E+02 -.195E+02 -.311E+02 0.233E+01 0.185E+00 0.212E+01 -.128E-03 -.293E-04 0.144E-04
-.276E+02 0.271E+02 0.398E+02 0.287E+02 -.285E+02 -.425E+02 -.103E+01 0.150E+01 0.264E+01 0.985E-04 -.154E-04 -.892E-04
-.422E+02 0.149E+02 -.287E+02 0.441E+02 -.152E+02 0.309E+02 -.201E+01 0.513E+00 -.232E+01 0.108E-03 0.278E-04 0.403E-04
0.491E+02 -.198E+02 -.125E+02 -.523E+02 0.207E+02 0.125E+02 0.312E+01 -.814E+00 -.434E-01 -.365E-04 0.149E-04 0.638E-04
-.118E+02 -.301E+02 -.452E+02 0.134E+02 0.316E+02 0.475E+02 -.169E+01 -.162E+01 -.215E+01 0.404E-05 0.708E-04 0.757E-04
-.139E+01 -.179E+02 0.135E+02 0.344E+01 0.220E+02 -.159E+02 -.200E+01 -.402E+01 0.242E+01 0.207E-04 -.191E-04 0.483E-04
0.591E+01 -.291E+02 0.466E+02 -.665E+01 0.304E+02 -.495E+02 0.910E+00 -.131E+01 0.279E+01 0.276E-04 0.470E-04 -.502E-04
-.291E+02 -.404E+02 -.190E+02 0.305E+02 0.425E+02 0.209E+02 -.148E+01 -.207E+01 -.187E+01 -.206E-04 0.438E-04 0.249E-05
0.176E+02 0.216E+01 -.954E+01 -.197E+02 -.623E+01 0.120E+02 0.202E+01 0.399E+01 -.243E+01 0.468E-04 0.406E-04 0.334E-04
-----------------------------------------------------------------------------------------------
-.248E+01 -.115E+02 -.940E+01 -.355E-14 0.391E-13 0.746E-13 0.247E+01 0.115E+02 0.938E+01 0.702E-03 0.119E-02 0.830E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70528 2.41345 4.92090 0.297160 -0.046429 -0.011923
5.98704 4.66490 4.18413 0.038135 -0.378199 0.079934
3.05587 3.48437 6.82020 0.044695 -0.000093 -0.014913
3.53775 5.44779 5.07598 -0.118553 0.087019 0.219140
3.32678 2.22833 5.78122 -0.146214 -0.160851 0.030696
6.16626 3.04873 4.51535 -0.235884 0.186787 -0.053570
2.90528 5.10427 6.56805 0.215245 0.093575 -0.263418
4.95551 5.93284 4.38574 -0.014630 0.028412 0.065616
3.42935 1.00413 6.61717 0.003430 0.031508 -0.004592
2.21800 2.14228 4.78696 0.000036 -0.010943 0.070216
6.64596 2.35824 3.29039 -0.021228 0.058710 -0.029977
7.13121 2.82053 5.63949 -0.114905 0.191440 -0.080384
1.47169 5.48080 6.58644 -0.053463 0.017142 -0.032021
3.69329 5.85579 7.58064 -0.024865 -0.059455 0.132290
3.48130 8.94295 4.92300 0.046681 0.091895 -0.065231
4.55717 6.52942 3.08555 0.174039 -0.071336 -0.075921
5.64589 6.91140 5.27127 -0.015911 0.019552 -0.009302
3.18726 8.35496 5.27811 -0.073766 -0.078733 0.043359
-----------------------------------------------------------------------------------
total drift: -0.010871 0.024983 -0.018809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2475614416 eV
energy without entropy= -91.2653449783 energy(sigma->0) = -91.25348929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.220
2 1.236 2.965 0.005 4.206
3 1.241 2.961 0.006 4.208
4 1.239 2.964 0.005 4.208
5 0.672 0.956 0.306 1.935
6 0.669 0.943 0.298 1.910
7 0.676 0.959 0.299 1.934
8 0.674 0.953 0.302 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 154.894
User time (sec): 154.194
System time (sec): 0.700
Elapsed time (sec): 155.065
Maximum memory used (kb): 886636.
Average memory used (kb): N/A
Minor page faults: 174317
Major page faults: 0
Voluntary context switches: 2696