iterations/neb0_image07_iter104_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 01:19:43
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 0.223 0.492- 5 1.64 6 1.64
2 0.561 0.465 0.405- 6 1.63 8 1.63
3 0.325 0.352 0.679- 7 1.64 5 1.65
4 0.370 0.583 0.545- 7 1.64 8 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.600 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.676- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.504 0.611 0.452- 17 1.48 16 1.48 2 1.63 4 1.65
9 0.327 0.100 0.662- 5 1.48
10 0.216 0.229 0.485- 5 1.48
11 0.658 0.253 0.323- 6 1.48
12 0.696 0.319 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.571 0.801- 7 1.49
15 0.350 0.826 0.430- 18 0.75
16 0.484 0.681 0.323- 8 1.48
17 0.603 0.685 0.533- 8 1.48
18 0.309 0.783 0.475- 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)
0.470017780 0.222960660 0.491622440
0.561009390 0.465160140 0.404856160
0.325164070 0.352460130 0.678630780
0.370469990 0.582586930 0.544892560
0.330640750 0.221957600 0.578426990
0.600151070 0.312414970 0.445998560
0.298211910 0.514540490 0.675997460
0.503861410 0.610885460 0.451926410
0.327339750 0.100408570 0.662350070
0.216010380 0.229281260 0.484733380
0.658389460 0.252748410 0.323291030
0.696186050 0.319032770 0.559983840
0.151822010 0.541941850 0.666197470
0.355680080 0.570688530 0.801415920
0.350286700 0.825661240 0.429791490
0.483538810 0.681001640 0.322780070
0.602674000 0.685392400 0.533114480
0.308632510 0.783394890 0.475048830
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)
0.47001778 0.22296066 0.49162244
0.56100939 0.46516014 0.40485616
0.32516407 0.35246013 0.67863078
0.37046999 0.58258693 0.54489256
0.33064075 0.22195760 0.57842699
0.60015107 0.31241497 0.44599856
0.29821191 0.51454049 0.67599746
0.50386141 0.61088546 0.45192641
0.32733975 0.10040857 0.66235007
0.21601038 0.22928126 0.48473338
0.65838946 0.25274841 0.32329103
0.69618605 0.31903277 0.55998384
0.15182201 0.54194185 0.66619747
0.35568008 0.57068853 0.80141592
0.35028670 0.82566124 0.42979149
0.48353881 0.68100164 0.32278007
0.60267400 0.68539240 0.53311448
0.30863251 0.78339489 0.47504883
position of ions in cartesian coordinates (Angst):
4.70017780 2.22960660 4.91622440
5.61009390 4.65160140 4.04856160
3.25164070 3.52460130 6.78630780
3.70469990 5.82586930 5.44892560
3.30640750 2.21957600 5.78426990
6.00151070 3.12414970 4.45998560
2.98211910 5.14540490 6.75997460
5.03861410 6.10885460 4.51926410
3.27339750 1.00408570 6.62350070
2.16010380 2.29281260 4.84733380
6.58389460 2.52748410 3.23291030
6.96186050 3.19032770 5.59983840
1.51822010 5.41941850 6.66197470
3.55680080 5.70688530 8.01415920
3.50286700 8.25661240 4.29791490
4.83538810 6.81001640 3.22780070
6.02674000 6.85392400 5.33114480
3.08632510 7.83394890 4.75048830
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4066 (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) : 0.3776409E+03 (-0.1428451E+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 = 1114.79399866
-Hartree energ DENC = -2904.02191661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36849664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00243970
eigenvalues EBANDS = -266.22202900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.64092798 eV
energy without entropy = 377.64336768 energy(sigma->0) = 377.64174121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3742361E+03 (-0.3622581E+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 = 1114.79399866
-Hartree energ DENC = -2904.02191661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36849664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00583256
eigenvalues EBANDS = -640.46641142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40481782 eV
energy without entropy = 3.39898526 energy(sigma->0) = 3.40287363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9981177E+02 (-0.9947632E+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 = 1114.79399866
-Hartree energ DENC = -2904.02191661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36849664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523247
eigenvalues EBANDS = -740.28757994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40695078 eV
energy without entropy = -96.42218326 energy(sigma->0) = -96.41202827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4599974E+01 (-0.4589062E+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 = 1114.79399866
-Hartree energ DENC = -2904.02191661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36849664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01961031
eigenvalues EBANDS = -744.89193167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00692468 eV
energy without entropy = -101.02653499 energy(sigma->0) = -101.01346145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9213911E-01 (-0.9210145E-01)
number of electron 49.9999960 magnetization
augmentation part 2.7028272 magnetization
Broyden mixing:
rms(total) = 0.22802E+01 rms(broyden)= 0.22793E+01
rms(prec ) = 0.27820E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -2904.02191661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36849664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927805
eigenvalues EBANDS = -744.98373852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09906380 eV
energy without entropy = -101.11834184 energy(sigma->0) = -101.10548981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8671633E+01 (-0.3069379E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1379471 magnetization
Broyden mixing:
rms(total) = 0.11945E+01 rms(broyden)= 0.11942E+01
rms(prec ) = 0.13272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
1.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3006.25032315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16767126
PAW double counting = 3170.24159168 -3108.64157410
entropy T*S EENTRO = 0.01968034
eigenvalues EBANDS = -639.39362648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.42743061 eV
energy without entropy = -92.44711095 energy(sigma->0) = -92.43399073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8795210E+00 (-0.1688620E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0492814 magnetization
Broyden mixing:
rms(total) = 0.48153E+00 rms(broyden)= 0.48146E+00
rms(prec ) = 0.58620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1146 1.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3033.46611900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36536256
PAW double counting = 4917.28538517 -4855.82336479
entropy T*S EENTRO = 0.01701696
eigenvalues EBANDS = -613.35534040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54790966 eV
energy without entropy = -91.56492662 energy(sigma->0) = -91.55358198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3827855E+00 (-0.5587789E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0685580 magnetization
Broyden mixing:
rms(total) = 0.16324E+00 rms(broyden)= 0.16323E+00
rms(prec ) = 0.22322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1869 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3049.32166476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66012693
PAW double counting = 5691.04109834 -5629.59186192
entropy T*S EENTRO = 0.01509060
eigenvalues EBANDS = -598.39706323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16512418 eV
energy without entropy = -91.18021479 energy(sigma->0) = -91.17015439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8412429E-01 (-0.1323690E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0708085 magnetization
Broyden mixing:
rms(total) = 0.42673E-01 rms(broyden)= 0.42652E-01
rms(prec ) = 0.86563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
2.4605 1.0975 1.0975 1.7065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3065.25982680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65697879
PAW double counting = 5995.26458168 -5933.86964986
entropy T*S EENTRO = 0.01473225
eigenvalues EBANDS = -583.31696580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08099989 eV
energy without entropy = -91.09573214 energy(sigma->0) = -91.08591064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9275529E-02 (-0.4752705E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0600749 magnetization
Broyden mixing:
rms(total) = 0.30908E-01 rms(broyden)= 0.30895E-01
rms(prec ) = 0.53621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6255
2.4535 2.4535 0.9336 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3075.60366308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06357265
PAW double counting = 6011.70217736 -5950.32203679
entropy T*S EENTRO = 0.01467141
eigenvalues EBANDS = -573.35559575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07172436 eV
energy without entropy = -91.08639577 energy(sigma->0) = -91.07661483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4486651E-02 (-0.1211584E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0668563 magnetization
Broyden mixing:
rms(total) = 0.13363E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.29476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.7985 2.1887 1.6879 0.9340 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3076.71503980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96722241
PAW double counting = 5927.50906580 -5866.08217328
entropy T*S EENTRO = 0.01456060
eigenvalues EBANDS = -572.19899660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07621101 eV
energy without entropy = -91.09077161 energy(sigma->0) = -91.08106455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3284183E-02 (-0.3628943E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0691381 magnetization
Broyden mixing:
rms(total) = 0.14713E-01 rms(broyden)= 0.14711E-01
rms(prec ) = 0.22647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7692
3.5438 2.6763 1.8271 1.0277 1.0277 1.1409 1.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3079.50702072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04610669
PAW double counting = 5938.36657548 -5876.93184149
entropy T*S EENTRO = 0.01450872
eigenvalues EBANDS = -569.49697373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07949519 eV
energy without entropy = -91.09400391 energy(sigma->0) = -91.08433143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3780392E-02 (-0.2728690E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0647031 magnetization
Broyden mixing:
rms(total) = 0.56067E-02 rms(broyden)= 0.55997E-02
rms(prec ) = 0.99153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
4.3096 2.5548 2.2187 1.1296 1.1296 0.9971 0.9971 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3081.26646993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07368897
PAW double counting = 5944.86758310 -5883.43830657
entropy T*S EENTRO = 0.01447899
eigenvalues EBANDS = -567.76340000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08327559 eV
energy without entropy = -91.09775458 energy(sigma->0) = -91.08810192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2555857E-02 (-0.6191533E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0640096 magnetization
Broyden mixing:
rms(total) = 0.59230E-02 rms(broyden)= 0.59220E-02
rms(prec ) = 0.82533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.3079 2.5843 2.5024 1.5133 1.0927 1.0927 0.9131 1.0402 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.07128714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09677580
PAW double counting = 5955.78155639 -5894.35402552
entropy T*S EENTRO = 0.01446641
eigenvalues EBANDS = -566.98246724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08583144 eV
energy without entropy = -91.10029785 energy(sigma->0) = -91.09065358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2575546E-02 (-0.3129022E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0645123 magnetization
Broyden mixing:
rms(total) = 0.34118E-02 rms(broyden)= 0.34114E-02
rms(prec ) = 0.47199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
6.3422 2.7871 2.5266 2.0187 1.1131 1.1131 0.9581 0.9581 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.23995805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09271832
PAW double counting = 5952.20693354 -5890.78023032
entropy T*S EENTRO = 0.01447337
eigenvalues EBANDS = -566.81149369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08840699 eV
energy without entropy = -91.10288036 energy(sigma->0) = -91.09323145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1046823E-02 (-0.4099713E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0662987 magnetization
Broyden mixing:
rms(total) = 0.30616E-02 rms(broyden)= 0.30594E-02
rms(prec ) = 0.39241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
6.6646 3.2061 2.6084 1.9980 1.1321 1.1321 1.3272 1.1603 1.1603 0.9166
0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.00639350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07384269
PAW double counting = 5943.89610642 -5882.46591716
entropy T*S EENTRO = 0.01446438
eigenvalues EBANDS = -567.03070649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08945381 eV
energy without entropy = -91.10391819 energy(sigma->0) = -91.09427527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4853650E-03 (-0.1208782E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0656109 magnetization
Broyden mixing:
rms(total) = 0.10629E-02 rms(broyden)= 0.10617E-02
rms(prec ) = 0.13793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.1298 3.5125 2.6045 2.2562 1.7140 1.1094 1.1094 1.1069 1.1069 0.8985
0.8985 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.07210244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07758628
PAW double counting = 5947.50520636 -5886.07622341
entropy T*S EENTRO = 0.01445038
eigenvalues EBANDS = -566.96800620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08993918 eV
energy without entropy = -91.10438956 energy(sigma->0) = -91.09475597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1683039E-03 (-0.2631475E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0655239 magnetization
Broyden mixing:
rms(total) = 0.73754E-03 rms(broyden)= 0.73737E-03
rms(prec ) = 0.95504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0427
7.4038 4.0010 2.4847 2.4847 1.8864 1.0874 1.0874 1.1356 1.1356 1.0067
1.0067 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.03429527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07590713
PAW double counting = 5947.70664816 -5886.27736153
entropy T*S EENTRO = 0.01445256
eigenvalues EBANDS = -567.00460838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09010748 eV
energy without entropy = -91.10456004 energy(sigma->0) = -91.09492500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7434744E-04 (-0.1187354E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0653883 magnetization
Broyden mixing:
rms(total) = 0.23262E-03 rms(broyden)= 0.23211E-03
rms(prec ) = 0.35614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0772
7.7276 4.4222 2.6476 2.6476 1.7363 1.7363 1.1186 1.1186 1.1446 1.1446
0.9225 0.9225 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.03553063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07647347
PAW double counting = 5948.18534379 -5886.75638009
entropy T*S EENTRO = 0.01446121
eigenvalues EBANDS = -567.00369943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09018183 eV
energy without entropy = -91.10464304 energy(sigma->0) = -91.09500223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4665807E-04 (-0.6915000E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0654256 magnetization
Broyden mixing:
rms(total) = 0.25342E-03 rms(broyden)= 0.25334E-03
rms(prec ) = 0.32332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0504
7.8478 4.6965 2.7603 2.4745 1.9645 1.9645 1.0921 1.0921 1.1359 1.1359
0.9915 0.9915 0.9291 0.9291 0.7506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.02167622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07574290
PAW double counting = 5948.14165187 -5886.71262546
entropy T*S EENTRO = 0.01446139
eigenvalues EBANDS = -567.01693282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09022849 eV
energy without entropy = -91.10468988 energy(sigma->0) = -91.09504895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1001875E-04 (-0.1270608E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0654470 magnetization
Broyden mixing:
rms(total) = 0.18195E-03 rms(broyden)= 0.18194E-03
rms(prec ) = 0.22771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0589
7.8879 4.8775 2.8067 2.6186 2.0351 2.0351 1.1524 1.1524 1.1514 1.1514
1.2209 1.2209 0.9532 0.9532 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.02495010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07592550
PAW double counting = 5948.25571424 -5886.82668182
entropy T*S EENTRO = 0.01445887
eigenvalues EBANDS = -567.01385505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09023851 eV
energy without entropy = -91.10469737 energy(sigma->0) = -91.09505813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.6532429E-05 (-0.2187687E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0654470 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.79399866
-Hartree energ DENC = -3082.02667905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07598858
PAW double counting = 5948.26228879 -5886.83325371
entropy T*S EENTRO = 0.01445441
eigenvalues EBANDS = -567.01219391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09024504 eV
energy without entropy = -91.10469945 energy(sigma->0) = -91.09506318
--------------------------------------------------------------------------------------------------------
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 -79.6957 2 -79.6391 3 -79.7175 4 -79.7548 5 -93.1326
6 -93.0521 7 -93.1870 8 -93.1548 9 -39.7668 10 -39.6986
11 -39.6090 12 -39.5708 13 -39.6869 14 -39.6870 15 -40.4889
16 -39.6961 17 -39.7167 18 -40.5661
E-fermi : -5.7079 XC(G=0): -2.5783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3449 2.00000
2 -23.8235 2.00000
3 -23.7806 2.00000
4 -23.2378 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.053 0.025 -0.006 -0.067 -0.032 0.008
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-0.020 0.025 0.014 -10.252 0.062 -0.018 12.665 -0.083
0.005 -0.006 -0.040 0.062 -10.346 0.053 -0.083 12.790
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total augmentation occupancy for first ion, spin component: 1
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0.146 0.136 2.268 -0.029 0.078 0.282 -0.019 0.054
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-0.007 -0.003 0.054 -0.085 0.411 0.016 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 90.31280 1253.06172 -228.58263 -50.49657 -73.68588 -739.63503
Hartree 803.69608 1694.08779 584.24980 -47.31706 -48.49945 -480.26660
E(xc) -204.78609 -204.20196 -205.05987 -0.03279 -0.12392 -0.67645
Local -1472.66752 -3505.86778 -944.23990 100.09461 118.12862 1194.90276
n-local 13.83943 14.85220 15.75499 0.53431 0.07211 0.55366
augment 7.75833 6.91880 7.86914 -0.14185 0.11194 0.77823
Kinetic 752.10011 733.45308 759.22788 -4.20372 4.17345 24.87055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2137996 -0.1630985 -3.2475357 -1.5630806 0.1768748 0.5271319
in kB -3.5468995 -0.2613127 -5.2031280 -2.5043323 0.2833848 0.8445588
external PRESSURE = -3.0037801 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.192E+03 0.647E+02 0.401E+02 -.209E+03 -.727E+02 -.200E+01 0.170E+02 0.800E+01 -.921E-04 0.600E-04 0.218E-04
-.127E+03 -.421E+02 0.163E+03 0.131E+03 0.439E+02 -.182E+03 -.335E+01 -.175E+01 0.184E+02 -.166E-03 0.249E-04 0.179E-03
0.743E+02 0.659E+02 -.196E+03 -.699E+02 -.723E+02 0.216E+03 -.438E+01 0.639E+01 -.199E+02 -.242E-03 0.437E-03 -.936E-03
0.926E+02 -.144E+03 0.725E+01 -.104E+03 0.151E+03 -.144E+02 0.114E+02 -.714E+01 0.709E+01 0.153E-03 -.140E-03 0.174E-03
0.118E+03 0.144E+03 -.111E+02 -.120E+03 -.146E+03 0.109E+02 0.279E+01 0.198E+01 0.257E+00 0.173E-03 -.686E-03 -.714E-03
-.167E+03 0.810E+02 0.388E+02 0.171E+03 -.811E+02 -.390E+02 -.333E+01 -.902E-01 0.248E+00 -.230E-03 -.129E-03 0.535E-04
0.108E+03 -.883E+02 -.136E+03 -.110E+03 0.897E+02 0.138E+03 0.172E+01 -.129E+01 -.255E+01 -.499E-04 0.103E-02 -.238E-03
-.721E+02 -.160E+03 0.588E+02 0.756E+02 0.161E+03 -.601E+02 -.342E+01 -.210E+01 0.131E+01 -.291E-03 -.499E-04 0.197E-03
0.110E+02 0.423E+02 -.280E+02 -.111E+02 -.451E+02 0.299E+02 0.719E-01 0.268E+01 -.186E+01 -.134E-04 -.661E-04 -.224E-04
0.460E+02 0.146E+02 0.277E+02 -.486E+02 -.145E+02 -.299E+02 0.247E+01 -.161E+00 0.202E+01 0.409E-05 -.162E-04 -.872E-05
-.307E+02 0.242E+02 0.404E+02 0.320E+02 -.256E+02 -.430E+02 -.126E+01 0.125E+01 0.269E+01 0.817E-05 -.313E-04 -.252E-04
-.458E+02 0.761E+01 -.294E+02 0.479E+02 -.756E+01 0.317E+02 -.202E+01 -.154E+00 -.239E+01 0.849E-05 -.139E-05 0.200E-04
0.511E+02 -.155E+02 -.104E+02 -.541E+02 0.160E+02 0.102E+02 0.310E+01 -.579E+00 0.197E+00 0.962E-05 0.144E-04 0.253E-04
-.622E+01 -.235E+02 -.490E+02 0.744E+01 0.247E+02 0.516E+02 -.122E+01 -.119E+01 -.268E+01 -.118E-04 0.527E-04 0.623E-05
-.323E+00 -.298E+02 0.230E+02 0.308E+01 0.331E+02 -.262E+02 -.281E+01 -.293E+01 0.314E+01 0.394E-04 0.348E-04 0.975E-05
-.139E+01 -.307E+02 0.449E+02 0.720E+00 0.322E+02 -.477E+02 0.353E+00 -.149E+01 0.284E+01 -.363E-05 0.322E-04 -.121E-04
-.388E+02 -.343E+02 -.184E+02 0.410E+02 0.359E+02 0.203E+02 -.215E+01 -.163E+01 -.174E+01 -.343E-04 0.999E-05 0.752E-05
0.290E+02 -.154E+02 -.315E+01 -.321E+02 0.126E+02 0.635E+01 0.293E+01 0.294E+01 -.313E+01 0.247E-04 0.451E-05 0.411E-04
-----------------------------------------------------------------------------------------------
0.110E+01 -.118E+02 -.119E+02 -.213E-13 -.320E-13 0.755E-13 -.110E+01 0.118E+02 0.119E+02 -.714E-03 0.581E-03 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70018 2.22961 4.91622 0.018666 -0.010445 -0.073700
5.61009 4.65160 4.04856 0.085437 0.011694 -0.063883
3.25164 3.52460 6.78631 -0.025158 -0.003784 0.079016
3.70470 5.82587 5.44893 -0.019364 0.039696 -0.094103
3.30641 2.21958 5.78427 0.080422 0.133904 -0.008312
6.00151 3.12415 4.45999 0.240852 -0.212227 0.028607
2.98212 5.14540 6.75997 -0.016618 0.111664 0.013365
5.03861 6.10885 4.51926 0.024879 -0.236101 -0.015485
3.27340 1.00409 6.62350 0.011166 -0.111744 0.053500
2.16010 2.29281 4.84733 -0.097948 -0.056047 -0.105853
6.58389 2.52748 3.23291 0.013235 -0.162481 0.065818
6.96186 3.19033 5.59984 0.021389 -0.099081 -0.014121
1.51822 5.41942 6.66197 0.087601 -0.021051 -0.035417
3.55680 5.70689 8.01416 0.007825 -0.009428 -0.053893
3.50287 8.25661 4.29791 -0.061126 0.371855 -0.119874
4.83539 6.81002 3.22780 -0.314805 0.033006 0.110569
6.02674 6.85392 5.33114 0.117820 0.046395 0.155516
3.08633 7.83395 4.75049 -0.174272 0.174175 0.078249
-----------------------------------------------------------------------------------
total drift: 0.005527 -0.000980 0.008094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0902450388 eV
energy without entropy= -91.1046994507 energy(sigma->0) = -91.09506318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.237 2.985 0.005 4.226
3 1.238 2.971 0.005 4.214
4 1.233 2.979 0.004 4.217
5 0.674 0.961 0.307 1.942
6 0.672 0.963 0.313 1.948
7 0.672 0.954 0.306 1.931
8 0.673 0.958 0.308 1.939
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.075
User time (sec): 157.255
System time (sec): 0.820
Elapsed time (sec): 158.217
Maximum memory used (kb): 887324.
Average memory used (kb): N/A
Minor page faults: 170764
Major page faults: 0
Voluntary context switches: 2440