./iterations/neb0_image02_iter164_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:08:24
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 0.464 0.251 0.489- 6 1.64 5 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.319 0.363 0.689- 5 1.64 7 1.65
4 0.268 0.618 0.601- 18 0.96 7 1.66
5 0.329 0.240 0.581- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.587 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.725- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.549 0.648 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.49
11 0.649 0.266 0.320- 6 1.48
12 0.685 0.372 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.320 0.557 0.849- 7 1.49
15 0.420 0.711 0.323- 8 1.49
16 0.656 0.683 0.266- 8 1.49
17 0.589 0.701 0.498- 8 1.50
18 0.340 0.681 0.601- 4 0.96
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)
0.464180850 0.251408220 0.489187740
0.529287740 0.484405010 0.370589570
0.319467040 0.362677090 0.688733600
0.268029620 0.617878950 0.601129600
0.328574050 0.239658210 0.580796720
0.586502020 0.342594450 0.430284170
0.252698760 0.508791420 0.724966360
0.549175120 0.647781540 0.363573990
0.336173230 0.111750000 0.655981580
0.210839730 0.242731270 0.490250830
0.649022250 0.266399630 0.319504360
0.684563120 0.371640240 0.538776000
0.106508510 0.491786010 0.741177790
0.319875030 0.557147050 0.848860960
0.420211620 0.710597020 0.323008030
0.656067340 0.682554920 0.265599460
0.588599430 0.701344900 0.497679410
0.340310630 0.681371990 0.600957970
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)
0.46418085 0.25140822 0.48918774
0.52928774 0.48440501 0.37058957
0.31946704 0.36267709 0.68873360
0.26802962 0.61787895 0.60112960
0.32857405 0.23965821 0.58079672
0.58650202 0.34259445 0.43028417
0.25269876 0.50879142 0.72496636
0.54917512 0.64778154 0.36357399
0.33617323 0.11175000 0.65598158
0.21083973 0.24273127 0.49025083
0.64902225 0.26639963 0.31950436
0.68456312 0.37164024 0.53877600
0.10650851 0.49178601 0.74117779
0.31987503 0.55714705 0.84886096
0.42021162 0.71059702 0.32300803
0.65606734 0.68255492 0.26559946
0.58859943 0.70134490 0.49767941
0.34031063 0.68137199 0.60095797
position of ions in cartesian coordinates (Angst):
4.64180850 2.51408220 4.89187740
5.29287740 4.84405010 3.70589570
3.19467040 3.62677090 6.88733600
2.68029620 6.17878950 6.01129600
3.28574050 2.39658210 5.80796720
5.86502020 3.42594450 4.30284170
2.52698760 5.08791420 7.24966360
5.49175120 6.47781540 3.63573990
3.36173230 1.11750000 6.55981580
2.10839730 2.42731270 4.90250830
6.49022250 2.66399630 3.19504360
6.84563120 3.71640240 5.38776000
1.06508510 4.91786010 7.41177790
3.19875030 5.57147050 8.48860960
4.20211620 7.10597020 3.23008030
6.56067340 6.82554920 2.65599460
5.88599430 7.01344900 4.97679410
3.40310630 6.81371990 6.00957970
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3641479E+03 (-0.1433215E+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 = 864.88615211
-Hartree energ DENC = -2658.84158970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86238515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00837249
eigenvalues EBANDS = -274.49223241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14790563 eV
energy without entropy = 364.13953313 energy(sigma->0) = 364.14511480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3622591E+03 (-0.3501528E+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 = 864.88615211
-Hartree energ DENC = -2658.84158970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86238515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00878717
eigenvalues EBANDS = -636.75173739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.88881532 eV
energy without entropy = 1.88002815 energy(sigma->0) = 1.88588626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9752778E+02 (-0.9719052E+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 = 864.88615211
-Hartree energ DENC = -2658.84158970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86238515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02100431
eigenvalues EBANDS = -734.29172989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63896003 eV
energy without entropy = -95.65996434 energy(sigma->0) = -95.64596147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4607076E+01 (-0.4596296E+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 = 864.88615211
-Hartree energ DENC = -2658.84158970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86238515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02673166
eigenvalues EBANDS = -738.90453373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24603653 eV
energy without entropy = -100.27276818 energy(sigma->0) = -100.25494708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9088145E-01 (-0.9085219E-01)
number of electron 50.0000204 magnetization
augmentation part 2.6737932 magnetization
Broyden mixing:
rms(total) = 0.22246E+01 rms(broyden)= 0.22236E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2658.84158970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86238515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02631918
eigenvalues EBANDS = -738.99500270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33691798 eV
energy without entropy = -100.36323716 energy(sigma->0) = -100.34569104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8655958E+01 (-0.3095685E+01)
number of electron 50.0000179 magnetization
augmentation part 2.1115627 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2762.03572452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64134169
PAW double counting = 3107.11694757 -3045.53602031
entropy T*S EENTRO = 0.02321344
eigenvalues EBANDS = -632.41202112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68095995 eV
energy without entropy = -91.70417339 energy(sigma->0) = -91.68869776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8195254E+00 (-0.1852567E+00)
number of electron 50.0000175 magnetization
augmentation part 2.0227930 magnetization
Broyden mixing:
rms(total) = 0.48443E+00 rms(broyden)= 0.48436E+00
rms(prec ) = 0.59093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
1.1460 1.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2788.41089304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74506000
PAW double counting = 4742.34720553 -4680.87919226
entropy T*S EENTRO = 0.02177076
eigenvalues EBANDS = -607.20668883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86143454 eV
energy without entropy = -90.88320530 energy(sigma->0) = -90.86869146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3814601E+00 (-0.5564711E-01)
number of electron 50.0000176 magnetization
augmentation part 2.0466708 magnetization
Broyden mixing:
rms(total) = 0.16951E+00 rms(broyden)= 0.16950E+00
rms(prec ) = 0.23065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2023 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2803.18864002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97081671
PAW double counting = 5449.25569027 -5387.78840142
entropy T*S EENTRO = 0.02093557
eigenvalues EBANDS = -593.27167889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47997447 eV
energy without entropy = -90.50091005 energy(sigma->0) = -90.48695300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8704642E-01 (-0.1374726E-01)
number of electron 50.0000175 magnetization
augmentation part 2.0500683 magnetization
Broyden mixing:
rms(total) = 0.43062E-01 rms(broyden)= 0.43039E-01
rms(prec ) = 0.85637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
2.3862 1.1072 1.1072 1.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2819.30127703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01241765
PAW double counting = 5762.74338738 -5701.33306480
entropy T*S EENTRO = 0.02056478
eigenvalues EBANDS = -578.05625934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39292805 eV
energy without entropy = -90.41349283 energy(sigma->0) = -90.39978298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5595754E-02 (-0.4962246E-02)
number of electron 50.0000175 magnetization
augmentation part 2.0389751 magnetization
Broyden mixing:
rms(total) = 0.33047E-01 rms(broyden)= 0.33032E-01
rms(prec ) = 0.55107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.2562 2.2562 0.9192 1.1223 1.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2828.20325562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38931193
PAW double counting = 5800.83427573 -5739.43913048
entropy T*S EENTRO = 0.02016857
eigenvalues EBANDS = -569.51000573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38733230 eV
energy without entropy = -90.40750087 energy(sigma->0) = -90.39405516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3524011E-02 (-0.7595548E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0417452 magnetization
Broyden mixing:
rms(total) = 0.12962E-01 rms(broyden)= 0.12961E-01
rms(prec ) = 0.32156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
2.6708 1.9707 1.0440 1.1510 1.2235 1.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2828.82650468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32037347
PAW double counting = 5745.71925017 -5684.28961078
entropy T*S EENTRO = 0.02019214
eigenvalues EBANDS = -568.85585994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39085631 eV
energy without entropy = -90.41104845 energy(sigma->0) = -90.39758702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3191786E-02 (-0.7423435E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0459580 magnetization
Broyden mixing:
rms(total) = 0.13764E-01 rms(broyden)= 0.13753E-01
rms(prec ) = 0.24165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.6323 2.6323 0.9640 1.1386 1.1386 1.0545 1.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2831.34648970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39602946
PAW double counting = 5745.69063572 -5684.24813125
entropy T*S EENTRO = 0.02001967
eigenvalues EBANDS = -566.42741529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39404810 eV
energy without entropy = -90.41406777 energy(sigma->0) = -90.40072132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2537927E-02 (-0.2026822E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0440958 magnetization
Broyden mixing:
rms(total) = 0.82744E-02 rms(broyden)= 0.82722E-02
rms(prec ) = 0.15441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
3.3526 2.5392 2.0488 0.9273 1.0857 1.0857 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2832.28877058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38712821
PAW double counting = 5727.71484379 -5666.27034280
entropy T*S EENTRO = 0.01995966
eigenvalues EBANDS = -565.48070761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39658602 eV
energy without entropy = -90.41654568 energy(sigma->0) = -90.40323924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3167660E-02 (-0.1413813E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0427351 magnetization
Broyden mixing:
rms(total) = 0.69735E-02 rms(broyden)= 0.69709E-02
rms(prec ) = 0.10349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6982
4.2918 2.4283 2.4283 1.1486 1.1486 1.0612 0.8908 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2833.82675040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42845517
PAW double counting = 5738.81113516 -5677.36710062
entropy T*S EENTRO = 0.01984185
eigenvalues EBANDS = -563.98663814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39975368 eV
energy without entropy = -90.41959553 energy(sigma->0) = -90.40636763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1969006E-02 (-0.3594428E-04)
number of electron 50.0000175 magnetization
augmentation part 2.0418246 magnetization
Broyden mixing:
rms(total) = 0.52328E-02 rms(broyden)= 0.52318E-02
rms(prec ) = 0.75231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
5.1968 2.6922 2.3413 1.4811 1.0527 1.0527 1.0814 1.0814 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.34210913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44193938
PAW double counting = 5742.27385241 -5680.83218054
entropy T*S EENTRO = 0.01981043
eigenvalues EBANDS = -563.48433854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40172269 eV
energy without entropy = -90.42153312 energy(sigma->0) = -90.40832616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1486318E-02 (-0.1024960E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0441646 magnetization
Broyden mixing:
rms(total) = 0.39945E-02 rms(broyden)= 0.39890E-02
rms(prec ) = 0.54685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
5.8626 2.8170 2.6220 1.7650 1.0174 1.0174 1.1386 1.1386 1.0885 0.9452
0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.20043398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42199396
PAW double counting = 5734.88226243 -5673.43532283
entropy T*S EENTRO = 0.01983126
eigenvalues EBANDS = -563.61284314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40320901 eV
energy without entropy = -90.42304026 energy(sigma->0) = -90.40981943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.7516347E-03 (-0.1719802E-04)
number of electron 50.0000175 magnetization
augmentation part 2.0438580 magnetization
Broyden mixing:
rms(total) = 0.24277E-02 rms(broyden)= 0.24274E-02
rms(prec ) = 0.30296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.3348 3.0167 2.3049 2.3049 1.0377 1.0377 1.1591 1.1591 1.0651 1.0651
0.9324 0.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.30318968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42435425
PAW double counting = 5738.04526206 -5676.59981141
entropy T*S EENTRO = 0.01982957
eigenvalues EBANDS = -563.51170874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40396064 eV
energy without entropy = -90.42379021 energy(sigma->0) = -90.41057050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3015362E-03 (-0.7507489E-05)
number of electron 50.0000175 magnetization
augmentation part 2.0437135 magnetization
Broyden mixing:
rms(total) = 0.97961E-03 rms(broyden)= 0.97871E-03
rms(prec ) = 0.13308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
6.9663 3.4630 2.4439 2.4439 1.6260 1.0436 1.0436 1.1766 1.1766 1.0566
1.0566 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.24315208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42033019
PAW double counting = 5738.47057201 -5677.02465856
entropy T*S EENTRO = 0.01980780
eigenvalues EBANDS = -563.56846485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40426218 eV
energy without entropy = -90.42406998 energy(sigma->0) = -90.41086478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1542569E-03 (-0.4019543E-05)
number of electron 50.0000175 magnetization
augmentation part 2.0432404 magnetization
Broyden mixing:
rms(total) = 0.71444E-03 rms(broyden)= 0.71340E-03
rms(prec ) = 0.92335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.3168 3.9849 2.6205 2.2045 1.5753 1.0509 1.0509 1.1706 1.1706 1.1114
1.1114 0.9462 0.8958 0.7763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.28609572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42321429
PAW double counting = 5740.68683467 -5679.24166117
entropy T*S EENTRO = 0.01979529
eigenvalues EBANDS = -563.52780710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40441643 eV
energy without entropy = -90.42421173 energy(sigma->0) = -90.41101487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2247628E-04 (-0.3732001E-06)
number of electron 50.0000175 magnetization
augmentation part 2.0432756 magnetization
Broyden mixing:
rms(total) = 0.59653E-03 rms(broyden)= 0.59647E-03
rms(prec ) = 0.75888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
7.5254 4.0635 2.5693 2.1066 2.1066 1.0561 1.0561 1.2113 1.2113 1.3833
1.2388 1.1471 0.8842 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.27679176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42265447
PAW double counting = 5740.18541829 -5678.74012722
entropy T*S EENTRO = 0.01980625
eigenvalues EBANDS = -563.53670225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40443891 eV
energy without entropy = -90.42424516 energy(sigma->0) = -90.41104099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5305637E-04 (-0.1054948E-05)
number of electron 50.0000175 magnetization
augmentation part 2.0433622 magnetization
Broyden mixing:
rms(total) = 0.30989E-03 rms(broyden)= 0.30966E-03
rms(prec ) = 0.39779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.7354 4.4878 2.7381 2.7381 2.1848 1.5768 1.0540 1.0540 1.0435 1.0435
1.0939 1.0939 0.9153 0.9153 0.8936 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.26014679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42214714
PAW double counting = 5738.93423524 -5677.48882473
entropy T*S EENTRO = 0.01981845
eigenvalues EBANDS = -563.55302458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40449197 eV
energy without entropy = -90.42431042 energy(sigma->0) = -90.41109812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7221627E-05 (-0.3867921E-06)
number of electron 50.0000175 magnetization
augmentation part 2.0433622 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.88615211
-Hartree energ DENC = -2834.25452779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42187054
PAW double counting = 5738.92572300 -5677.48021186
entropy T*S EENTRO = 0.01980963
eigenvalues EBANDS = -563.55846602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40449919 eV
energy without entropy = -90.42430882 energy(sigma->0) = -90.41110240
--------------------------------------------------------------------------------------------------------
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 -79.7033 2 -79.6866 3 -79.6524 4 -79.6419 5 -93.1007
6 -93.0966 7 -92.9847 8 -92.8203 9 -39.6804 10 -39.6371
11 -39.6296 12 -39.6362 13 -39.5595 14 -39.6638 15 -39.7658
16 -39.7603 17 -39.8225 18 -44.0807
E-fermi : -5.7958 XC(G=0): -2.6632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2257 2.00000
2 -24.0247 2.00000
3 -23.6801 2.00000
4 -23.3595 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.049 0.020 -0.007 -0.062 -0.025 0.009
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-0.016 0.020 0.022 -10.262 0.067 -0.030 12.677 -0.090
0.005 -0.007 -0.044 0.067 -10.337 0.059 -0.090 12.778
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.135 0.053 -0.019 0.054 0.021 -0.008
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-0.008 -0.003 0.060 -0.093 0.399 0.017 -0.026 0.074
------------------------ 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 -29.85885 941.82560 -47.08268 -12.55255 -136.33946 -596.07545
Hartree 723.86248 1365.30449 745.10049 -42.35203 -81.13089 -430.65390
E(xc) -204.28545 -203.52039 -204.44330 0.17219 -0.13252 -0.28917
Local -1274.58210 -2858.31047 -1291.97266 67.51296 211.77968 1014.89276
n-local 16.84721 16.69407 15.91484 0.26550 -0.32224 -0.26786
augment 7.28654 6.32163 8.14819 -0.78747 0.29358 0.40831
Kinetic 750.65490 721.25972 763.86576 -12.02678 6.01561 11.81053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5422283 -2.8923128 -2.9363018 0.2318168 0.1637634 -0.1747822
in kB -4.0731006 -4.6339980 -4.7044762 0.3714117 0.2623779 -0.2800321
external PRESSURE = -4.4705249 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.171E+03 0.513E+02 0.447E+02 -.187E+03 -.577E+02 -.227E+01 0.159E+02 0.643E+01 0.558E-04 0.291E-04 0.476E-03
-.179E+02 -.404E+02 0.128E+03 0.264E+01 0.358E+02 -.139E+03 0.152E+02 0.467E+01 0.106E+02 0.959E-03 0.465E-03 0.325E-03
0.177E+02 0.631E+02 -.157E+03 -.662E+01 -.671E+02 0.172E+03 -.110E+02 0.400E+01 -.144E+02 0.712E-04 -.645E-03 0.256E-03
0.106E+03 -.141E+03 0.508E+02 -.134E+03 0.136E+03 -.746E+02 0.286E+02 0.525E+01 0.239E+02 -.638E-03 0.657E-03 -.830E-04
0.101E+03 0.142E+03 -.388E+01 -.103E+03 -.145E+03 0.348E+01 0.287E+01 0.227E+01 0.363E+00 -.895E-03 -.167E-03 0.966E-03
-.159E+03 0.598E+02 0.310E+02 0.163E+03 -.606E+02 -.310E+02 -.383E+01 0.797E+00 0.126E-01 0.121E-02 -.183E-03 0.728E-04
0.844E+02 -.469E+02 -.141E+03 -.866E+02 0.486E+02 0.144E+03 0.207E+01 -.162E+01 -.262E+01 -.580E-04 0.325E-03 -.417E-03
-.439E+02 -.142E+03 0.477E+02 0.444E+02 0.146E+03 -.479E+02 -.512E+00 -.331E+01 0.144E+00 0.582E-04 0.934E-03 0.334E-04
0.606E+01 0.445E+02 -.237E+02 -.589E+01 -.472E+02 0.254E+02 -.161E+00 0.274E+01 -.162E+01 -.816E-04 -.813E-04 0.780E-04
0.443E+02 0.160E+02 0.270E+02 -.469E+02 -.159E+02 -.290E+02 0.251E+01 -.655E-01 0.195E+01 -.764E-04 -.492E-04 0.103E-03
-.308E+02 0.273E+02 0.355E+02 0.322E+02 -.290E+02 -.379E+02 -.135E+01 0.165E+01 0.241E+01 0.742E-04 -.680E-04 -.172E-04
-.442E+02 -.199E+00 -.274E+02 0.462E+02 0.796E+00 0.298E+02 -.207E+01 -.598E+00 -.228E+01 0.739E-04 -.182E-04 0.403E-04
0.490E+02 -.227E+00 -.184E+02 -.523E+02 -.167E+00 0.188E+02 0.319E+01 0.345E+00 -.341E+00 -.527E-04 0.932E-05 0.956E-05
-.966E+01 -.185E+02 -.454E+02 0.111E+02 0.195E+02 0.480E+02 -.141E+01 -.100E+01 -.264E+01 -.436E-05 0.556E-04 0.453E-04
0.245E+02 -.287E+02 0.223E+02 -.272E+02 0.300E+02 -.232E+02 0.272E+01 -.131E+01 0.856E+00 0.566E-04 0.618E-04 0.368E-04
-.299E+02 -.203E+02 0.285E+02 0.322E+02 0.210E+02 -.305E+02 -.223E+01 -.731E+00 0.205E+01 -.325E-04 0.697E-04 0.348E-05
-.217E+02 -.286E+02 -.247E+02 0.226E+02 0.297E+02 0.274E+02 -.848E+00 -.110E+01 -.270E+01 -.420E-04 0.559E-04 -.716E-05
-.573E+02 -.786E+02 -.260E+01 0.640E+02 0.845E+02 0.241E+01 -.631E+01 -.577E+01 0.221E+00 -.470E-03 -.285E-03 0.181E-04
-----------------------------------------------------------------------------------------------
-.252E+02 -.221E+02 -.223E+02 -.782E-13 -.995E-13 -.164E-13 0.252E+02 0.221E+02 0.223E+02 0.205E-03 0.117E-02 0.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64181 2.51408 4.89188 -0.024244 -0.038027 0.029703
5.29288 4.84405 3.70590 0.009898 0.021995 -0.014119
3.19467 3.62677 6.88734 0.048246 0.067622 0.059586
2.68030 6.17879 6.01130 -0.271988 -0.266321 0.085889
3.28574 2.39658 5.80797 0.030588 -0.002535 -0.043076
5.86502 3.42594 4.30284 0.059693 0.043585 -0.040646
2.52699 5.08791 7.24966 -0.034579 0.082579 -0.097810
5.49175 6.47782 3.63574 -0.030114 0.013504 -0.012237
3.36173 1.11750 6.55982 0.015225 -0.003205 0.024339
2.10840 2.42731 4.90251 -0.072139 -0.005235 -0.040922
6.49022 2.66400 3.19504 0.009496 -0.040942 -0.035619
6.84563 3.71640 5.38776 -0.010772 -0.000562 0.034254
1.06509 4.91786 7.41178 -0.076591 -0.048356 0.045952
3.19875 5.57147 8.48861 0.010572 0.008438 -0.035847
4.20212 7.10597 3.23008 0.016806 -0.034042 -0.017890
6.56067 6.82555 2.65599 -0.001375 0.006161 -0.015921
5.88599 7.01345 4.97679 -0.015074 -0.011399 0.041222
3.40311 6.81372 6.00958 0.336351 0.206740 0.033142
-----------------------------------------------------------------------------------
total drift: 0.019690 -0.006165 0.027954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4044991891 eV
energy without entropy= -90.4243088228 energy(sigma->0) = -90.41110240
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.980 0.005 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.975 0.005 4.216
4 1.244 2.950 0.010 4.205
5 0.671 0.960 0.309 1.940
6 0.670 0.961 0.311 1.942
7 0.674 0.960 0.298 1.932
8 0.686 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.679
User time (sec): 158.943
System time (sec): 0.736
Elapsed time (sec): 159.849
Maximum memory used (kb): 881896.
Average memory used (kb): N/A
Minor page faults: 99947
Major page faults: 0
Voluntary context switches: 3043