./iterations/neb0_image02_iter225_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 06:59:53
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 0.460 0.260 0.491- 6 1.64 5 1.64
2 0.530 0.490 0.368- 6 1.64 8 1.65
3 0.315 0.358 0.698- 5 1.64 7 1.65
4 0.263 0.610 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.347 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.247 0.505 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.558 0.652 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.342 0.110 0.656- 5 1.49
10 0.208 0.241 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.100 0.489 0.745- 7 1.48
14 0.314 0.554 0.853- 7 1.49
15 0.433 0.718 0.313- 8 1.49
16 0.668 0.681 0.263- 8 1.49
17 0.595 0.706 0.493- 8 1.50
18 0.340 0.669 0.596- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460350980 0.259924780 0.491033380
0.529662630 0.489655720 0.367607620
0.314762020 0.357668910 0.697679880
0.263475980 0.610164860 0.603525520
0.327287800 0.239422520 0.584681380
0.583943190 0.347394470 0.428871930
0.246834420 0.504686920 0.729637710
0.557700040 0.651796810 0.358506320
0.342069990 0.109582450 0.655878140
0.207724900 0.241044110 0.495600830
0.643240360 0.268046240 0.318216450
0.683401200 0.377025080 0.536059790
0.100102170 0.488943850 0.745203330
0.313503230 0.554111560 0.853207540
0.432639970 0.718027100 0.313241000
0.668328250 0.680826180 0.262588840
0.594746110 0.705592900 0.493416010
0.340312980 0.668603580 0.596102370
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)
0.46035098 0.25992478 0.49103338
0.52966263 0.48965572 0.36760762
0.31476202 0.35766891 0.69767988
0.26347598 0.61016486 0.60352552
0.32728780 0.23942252 0.58468138
0.58394319 0.34739447 0.42887193
0.24683442 0.50468692 0.72963771
0.55770004 0.65179681 0.35850632
0.34206999 0.10958245 0.65587814
0.20772490 0.24104411 0.49560083
0.64324036 0.26804624 0.31821645
0.68340120 0.37702508 0.53605979
0.10010217 0.48894385 0.74520333
0.31350323 0.55411156 0.85320754
0.43263997 0.71802710 0.31324100
0.66832825 0.68082618 0.26258884
0.59474611 0.70559290 0.49341601
0.34031298 0.66860358 0.59610237
position of ions in cartesian coordinates (Angst):
4.60350980 2.59924780 4.91033380
5.29662630 4.89655720 3.67607620
3.14762020 3.57668910 6.97679880
2.63475980 6.10164860 6.03525520
3.27287800 2.39422520 5.84681380
5.83943190 3.47394470 4.28871930
2.46834420 5.04686920 7.29637710
5.57700040 6.51796810 3.58506320
3.42069990 1.09582450 6.55878140
2.07724900 2.41044110 4.95600830
6.43240360 2.68046240 3.18216450
6.83401200 3.77025080 5.36059790
1.00102170 4.88943850 7.45203330
3.13503230 5.54111560 8.53207540
4.32639970 7.18027100 3.13241000
6.68328250 6.80826180 2.62588840
5.94746110 7.05592900 4.93416010
3.40312980 6.68603580 5.96102370
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4067 (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) : 0.3664817E+03 (-0.1429638E+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 = 847.24840289
-Hartree energ DENC = -2641.80991572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81820301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00221239
eigenvalues EBANDS = -271.50202570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.48169485 eV
energy without entropy = 366.47948247 energy(sigma->0) = 366.48095739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3651638E+03 (-0.3541723E+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 = 847.24840289
-Hartree energ DENC = -2641.80991572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81820301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00314987
eigenvalues EBANDS = -636.66672074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.31793729 eV
energy without entropy = 1.31478743 energy(sigma->0) = 1.31688734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9694780E+02 (-0.9661233E+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 = 847.24840289
-Hartree energ DENC = -2641.80991572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81820301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02148701
eigenvalues EBANDS = -733.63285544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62986026 eV
energy without entropy = -95.65134727 energy(sigma->0) = -95.63702259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4609007E+01 (-0.4597903E+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 = 847.24840289
-Hartree energ DENC = -2641.80991572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81820301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721591
eigenvalues EBANDS = -738.24759158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23886749 eV
energy without entropy = -100.26608341 energy(sigma->0) = -100.24793947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9149830E-01 (-0.9145894E-01)
number of electron 50.0000137 magnetization
augmentation part 2.6723251 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2641.80991572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81820301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02689024
eigenvalues EBANDS = -738.33876420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33036579 eV
energy without entropy = -100.35725603 energy(sigma->0) = -100.33932920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8655695E+01 (-0.3097280E+01)
number of electron 50.0000115 magnetization
augmentation part 2.1095598 magnetization
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2745.01057344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59583128
PAW double counting = 3104.04347311 -3042.45941083
entropy T*S EENTRO = 0.02314205
eigenvalues EBANDS = -631.75068682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67467056 eV
energy without entropy = -91.69781260 energy(sigma->0) = -91.68238457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8184407E+00 (-0.1831101E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0215647 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48411E+00
rms(prec ) = 0.59050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1450 1.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2771.27358643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69173186
PAW double counting = 4731.98819293 -4670.51499006
entropy T*S EENTRO = 0.02174518
eigenvalues EBANDS = -606.65287741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85622986 eV
energy without entropy = -90.87797503 energy(sigma->0) = -90.86347825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808173E+00 (-0.5542296E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0451928 magnetization
Broyden mixing:
rms(total) = 0.16946E+00 rms(broyden)= 0.16945E+00
rms(prec ) = 0.23020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2020 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2786.04879967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91946377
PAW double counting = 5437.46399683 -5375.99099149
entropy T*S EENTRO = 0.02114058
eigenvalues EBANDS = -592.72377670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47541259 eV
energy without entropy = -90.49655317 energy(sigma->0) = -90.48245945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8589588E-01 (-0.1363660E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0485579 magnetization
Broyden mixing:
rms(total) = 0.42783E-01 rms(broyden)= 0.42760E-01
rms(prec ) = 0.84819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3959 1.1057 1.1057 1.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2802.07861615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95892832
PAW double counting = 5749.52375464 -5688.10682675
entropy T*S EENTRO = 0.02077876
eigenvalues EBANDS = -577.59108962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38951672 eV
energy without entropy = -90.41029548 energy(sigma->0) = -90.39644297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4983756E-02 (-0.4870734E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0376914 magnetization
Broyden mixing:
rms(total) = 0.32785E-01 rms(broyden)= 0.32771E-01
rms(prec ) = 0.54621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.2694 2.2694 0.9277 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2810.88839912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33471957
PAW double counting = 5787.99066437 -5726.58875613
entropy T*S EENTRO = 0.02042634
eigenvalues EBANDS = -569.13674207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38453296 eV
energy without entropy = -90.40495930 energy(sigma->0) = -90.39134174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3797191E-02 (-0.8092114E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0411491 magnetization
Broyden mixing:
rms(total) = 0.11805E-01 rms(broyden)= 0.11803E-01
rms(prec ) = 0.30821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
2.6669 2.0329 1.0347 1.1472 1.2062 1.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2811.43596880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25766165
PAW double counting = 5729.51082432 -5668.07271149
entropy T*S EENTRO = 0.02032983
eigenvalues EBANDS = -568.55201975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38833015 eV
energy without entropy = -90.40865998 energy(sigma->0) = -90.39510676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2917277E-02 (-0.6303969E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0444638 magnetization
Broyden mixing:
rms(total) = 0.13219E-01 rms(broyden)= 0.13211E-01
rms(prec ) = 0.23526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.6307 2.6307 0.9676 1.1406 1.1406 1.0422 1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2813.94326456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33759105
PAW double counting = 5732.78080543 -5671.33271818
entropy T*S EENTRO = 0.02005411
eigenvalues EBANDS = -566.13726937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39124743 eV
energy without entropy = -90.41130154 energy(sigma->0) = -90.39793213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2603976E-02 (-0.1832356E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0425043 magnetization
Broyden mixing:
rms(total) = 0.81146E-02 rms(broyden)= 0.81126E-02
rms(prec ) = 0.15080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
3.3541 2.5180 2.0818 0.9324 1.0839 1.0839 1.0628 1.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2814.92713813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33348310
PAW double counting = 5716.92939824 -5655.47893817
entropy T*S EENTRO = 0.02002940
eigenvalues EBANDS = -565.15423993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39385141 eV
energy without entropy = -90.41388081 energy(sigma->0) = -90.40052787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3214699E-02 (-0.1331670E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0412342 magnetization
Broyden mixing:
rms(total) = 0.68960E-02 rms(broyden)= 0.68938E-02
rms(prec ) = 0.10109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
4.3050 2.4400 2.4400 1.1595 1.1595 1.0694 0.8941 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.44608354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37507517
PAW double counting = 5727.97466548 -5666.52408262
entropy T*S EENTRO = 0.01990578
eigenvalues EBANDS = -563.68010046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39706611 eV
energy without entropy = -90.41697189 energy(sigma->0) = -90.40370137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1762597E-02 (-0.3121218E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0405040 magnetization
Broyden mixing:
rms(total) = 0.50555E-02 rms(broyden)= 0.50548E-02
rms(prec ) = 0.72962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
5.1860 2.6708 2.3921 1.4661 1.0629 1.0629 1.0820 1.0820 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.90542998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38564982
PAW double counting = 5729.38811786 -5667.93948912
entropy T*S EENTRO = 0.01984097
eigenvalues EBANDS = -563.23107232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39882870 eV
energy without entropy = -90.41866967 energy(sigma->0) = -90.40544236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1497408E-02 (-0.1032799E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0428132 magnetization
Broyden mixing:
rms(total) = 0.41554E-02 rms(broyden)= 0.41501E-02
rms(prec ) = 0.56242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
5.8835 2.7891 2.5814 1.7634 1.0260 1.0260 1.1313 1.1313 0.9898 0.9898
0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.76025921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36595587
PAW double counting = 5722.48371967 -5661.03049421
entropy T*S EENTRO = 0.01984417
eigenvalues EBANDS = -563.36264649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40032611 eV
energy without entropy = -90.42017029 energy(sigma->0) = -90.40694084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6048413E-03 (-0.1515927E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0424567 magnetization
Broyden mixing:
rms(total) = 0.26143E-02 rms(broyden)= 0.26141E-02
rms(prec ) = 0.32794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
6.1243 2.8774 2.2996 2.1225 1.0437 1.0437 1.1606 1.1606 1.0101 1.0101
0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.84661643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36789401
PAW double counting = 5724.98934642 -5663.53772627
entropy T*S EENTRO = 0.01986848
eigenvalues EBANDS = -563.27725124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40093095 eV
energy without entropy = -90.42079943 energy(sigma->0) = -90.40755378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2866526E-03 (-0.7082473E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0423389 magnetization
Broyden mixing:
rms(total) = 0.11449E-02 rms(broyden)= 0.11441E-02
rms(prec ) = 0.15809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9431
7.0618 3.5609 2.5810 2.2285 1.5283 1.0648 1.0648 1.1503 1.1503 1.0370
1.0370 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.78984066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36396529
PAW double counting = 5725.47302054 -5664.02091604
entropy T*S EENTRO = 0.01984395
eigenvalues EBANDS = -563.33084477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40121761 eV
energy without entropy = -90.42106156 energy(sigma->0) = -90.40783226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1946349E-03 (-0.4931638E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0418594 magnetization
Broyden mixing:
rms(total) = 0.66816E-03 rms(broyden)= 0.66685E-03
rms(prec ) = 0.87602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9090
7.2499 3.9349 2.6005 2.2121 1.5422 1.0651 1.0651 1.0936 1.0936 1.1157
1.1157 0.9599 0.8988 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.84330173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36721618
PAW double counting = 5728.33463355 -5666.88340051
entropy T*S EENTRO = 0.01983711
eigenvalues EBANDS = -563.27995092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40141224 eV
energy without entropy = -90.42124935 energy(sigma->0) = -90.40802461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3136370E-04 (-0.4773052E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0418733 magnetization
Broyden mixing:
rms(total) = 0.58000E-03 rms(broyden)= 0.57994E-03
rms(prec ) = 0.74131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.4773 4.0396 2.4559 2.4559 1.8771 1.0857 1.0857 1.4023 1.1895 1.1895
1.1385 1.1385 0.8939 0.8414 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.83280547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36660647
PAW double counting = 5727.70139797 -5666.25004611
entropy T*S EENTRO = 0.01984997
eigenvalues EBANDS = -563.29000053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40144361 eV
energy without entropy = -90.42129357 energy(sigma->0) = -90.40806026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5568513E-04 (-0.1179178E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0419316 magnetization
Broyden mixing:
rms(total) = 0.36265E-03 rms(broyden)= 0.36243E-03
rms(prec ) = 0.46220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.7215 4.4207 2.7723 2.7723 2.0974 1.5695 1.0753 1.0753 1.0378 1.0378
1.1119 1.1119 0.9126 0.9126 0.9081 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.81590578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36611534
PAW double counting = 5726.44286199 -5664.99135141
entropy T*S EENTRO = 0.01986193
eigenvalues EBANDS = -563.30663545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40149929 eV
energy without entropy = -90.42136122 energy(sigma->0) = -90.40811993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7046909E-05 (-0.4106515E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0419316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.24840289
-Hartree energ DENC = -2816.81204876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36595074
PAW double counting = 5726.45044661 -5664.99882609
entropy T*S EENTRO = 0.01984912
eigenvalues EBANDS = -563.31043204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40150634 eV
energy without entropy = -90.42135545 energy(sigma->0) = -90.40812271
--------------------------------------------------------------------------------------------------------
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 -79.6974 2 -79.6957 3 -79.6142 4 -79.6550 5 -93.0929
6 -93.1125 7 -92.9721 8 -92.8445 9 -39.6551 10 -39.6100
11 -39.6322 12 -39.6378 13 -39.5706 14 -39.6351 15 -39.8097
16 -39.7997 17 -39.8426 18 -44.0210
E-fermi : -5.7973 XC(G=0): -2.6712 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2048 2.00000
2 -24.0100 2.00000
3 -23.6706 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.033 -0.015 0.004 0.042 0.019 -0.005
-16.766 20.573 0.042 0.019 -0.005 -0.053 -0.024 0.006
-0.033 0.042 -10.250 0.025 -0.046 12.661 -0.034 0.062
-0.015 0.019 0.025 -10.263 0.069 -0.034 12.678 -0.092
0.004 -0.005 -0.046 0.069 -10.334 0.062 -0.092 12.773
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total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.114 0.052 -0.014 0.046 0.021 -0.006
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0.114 0.107 2.278 -0.050 0.093 0.283 -0.034 0.063
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-0.006 -0.002 0.063 -0.095 0.397 0.018 -0.027 0.073
------------------------ 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 -21.49101 876.47478 -7.73744 5.64827 -162.75847 -602.30491
Hartree 728.57419 1317.79956 770.44994 -31.58669 -94.73158 -429.44867
E(xc) -204.19379 -203.51380 -204.35414 0.19444 -0.17714 -0.32087
Local -1286.01494 -2748.68375 -1355.17010 38.97763 249.50922 1017.77436
n-local 16.74346 16.62293 16.18670 0.21844 -0.30460 -0.27978
augment 7.18728 6.49245 8.07193 -0.78769 0.39641 0.52678
Kinetic 748.64934 724.30871 761.91033 -12.77618 8.19481 14.03027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0124136 -2.9660609 -3.1097224 -0.1117858 0.1286457 -0.0228307
in kB -4.8264207 -4.7521556 -4.9823267 -0.1791006 0.2061132 -0.0365788
external PRESSURE = -4.8536343 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.160E+03 0.517E+02 0.416E+02 -.174E+03 -.579E+02 -.154E+01 0.135E+02 0.619E+01 0.175E-03 0.693E-04 0.573E-03
-.124E+02 -.413E+02 0.126E+03 -.386E+01 0.371E+02 -.136E+03 0.163E+02 0.427E+01 0.105E+02 0.117E-02 0.509E-03 0.481E-03
0.168E+02 0.690E+02 -.163E+03 -.621E+01 -.738E+02 0.179E+03 -.106E+02 0.489E+01 -.162E+02 0.210E-03 -.683E-03 0.420E-03
0.105E+03 -.144E+03 0.521E+02 -.135E+03 0.141E+03 -.738E+02 0.299E+02 0.350E+01 0.217E+02 -.730E-03 0.688E-03 -.303E-03
0.951E+02 0.145E+03 -.134E+01 -.978E+02 -.147E+03 0.107E+01 0.273E+01 0.228E+01 0.192E+00 -.974E-03 -.478E-04 0.129E-02
-.156E+03 0.624E+02 0.312E+02 0.160E+03 -.631E+02 -.313E+02 -.394E+01 0.622E+00 0.106E+00 0.131E-02 -.156E-03 0.963E-04
0.863E+02 -.487E+02 -.140E+03 -.880E+02 0.504E+02 0.143E+03 0.176E+01 -.175E+01 -.244E+01 0.101E-03 0.154E-03 -.575E-03
-.481E+02 -.142E+03 0.461E+02 0.485E+02 0.145E+03 -.463E+02 -.327E+00 -.321E+01 0.195E+00 0.794E-04 0.956E-03 0.541E-04
0.361E+01 0.453E+02 -.224E+02 -.330E+01 -.480E+02 0.239E+02 -.317E+00 0.277E+01 -.153E+01 -.784E-04 -.905E-04 0.111E-03
0.440E+02 0.167E+02 0.265E+02 -.465E+02 -.167E+02 -.284E+02 0.252E+01 -.368E-01 0.190E+01 -.983E-04 -.460E-04 0.106E-03
-.297E+02 0.283E+02 0.353E+02 0.309E+02 -.300E+02 -.377E+02 -.127E+01 0.171E+01 0.239E+01 0.820E-04 -.793E-04 -.248E-04
-.440E+02 -.198E+00 -.271E+02 0.461E+02 0.778E+00 0.293E+02 -.209E+01 -.612E+00 -.225E+01 0.727E-04 -.189E-04 0.565E-04
0.488E+02 -.562E+00 -.180E+02 -.520E+02 0.203E+00 0.184E+02 0.318E+01 0.318E+00 -.329E+00 -.720E-04 0.237E-05 -.325E-05
-.934E+01 -.192E+02 -.449E+02 0.107E+02 0.202E+02 0.476E+02 -.141E+01 -.103E+01 -.264E+01 0.161E-04 0.526E-04 0.417E-04
0.236E+02 -.293E+02 0.220E+02 -.263E+02 0.307E+02 -.230E+02 0.266E+01 -.140E+01 0.971E+00 0.424E-04 0.679E-04 0.360E-04
-.308E+02 -.189E+02 0.277E+02 0.331E+02 0.195E+02 -.297E+02 -.230E+01 -.611E+00 0.200E+01 -.230E-04 0.766E-04 -.990E-05
-.206E+02 -.284E+02 -.250E+02 0.214E+02 0.295E+02 0.277E+02 -.792E+00 -.110E+01 -.271E+01 -.435E-04 0.572E-04 0.161E-04
-.603E+02 -.736E+02 0.429E+01 0.669E+02 0.787E+02 -.507E+01 -.652E+01 -.517E+01 0.848E+00 -.551E-03 -.291E-03 0.654E-04
-----------------------------------------------------------------------------------------------
-.279E+02 -.190E+02 -.188E+02 0.000E+00 0.995E-13 -.968E-13 0.279E+02 0.190E+02 0.188E+02 0.685E-03 0.122E-02 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60351 2.59925 4.91033 0.041451 0.018691 -0.021050
5.29663 4.89656 3.67608 0.009791 0.036803 -0.022564
3.14762 3.57669 6.97680 -0.018158 0.088123 0.028289
2.63476 6.10165 6.03526 -0.086780 0.037338 -0.006737
3.27288 2.39423 5.84681 0.018537 -0.020748 -0.074565
5.83943 3.47394 4.28872 0.019998 -0.047395 0.018102
2.46834 5.04687 7.29638 0.008546 -0.035204 -0.024166
5.57700 6.51797 3.58506 0.010179 -0.019771 -0.007749
3.42070 1.09582 6.55878 -0.006620 0.029032 -0.011350
2.07725 2.41044 4.95601 0.000916 -0.020471 0.024485
6.43240 2.68046 3.18216 0.001670 -0.022286 0.010067
6.83401 3.77025 5.36060 -0.004502 -0.032126 0.019613
1.00102 4.88944 7.45203 -0.015001 -0.040200 0.021765
3.13503 5.54112 8.53208 0.001468 0.043588 -0.012415
4.32640 7.18027 3.13241 -0.055866 0.029666 -0.032983
6.68328 6.80826 2.62589 -0.008447 -0.002272 0.020756
5.94746 7.05593 4.93416 -0.008325 -0.017592 0.000955
3.40313 6.68604 5.96102 0.091142 -0.025175 0.069546
-----------------------------------------------------------------------------------
total drift: -0.001779 -0.004455 -0.003880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4015063372 eV
energy without entropy= -90.4213554548 energy(sigma->0) = -90.40812271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.235 2.973 0.005 4.213
3 1.237 2.970 0.005 4.213
4 1.243 2.950 0.010 4.203
5 0.671 0.957 0.308 1.936
6 0.670 0.959 0.310 1.939
7 0.675 0.960 0.298 1.933
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.715
User time (sec): 158.892
System time (sec): 0.824
Elapsed time (sec): 159.863
Maximum memory used (kb): 892420.
Average memory used (kb): N/A
Minor page faults: 134517
Major page faults: 0
Voluntary context switches: 3519