iterations/neb0_image09_iter195_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 05:35:27
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 0.472 0.216 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.402- 8 1.64 6 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.335 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.907 0.427- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.286 0.856 0.473- 15 0.76
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)
0.472097190 0.216277540 0.493926790
0.568457520 0.452072870 0.401851840
0.323175420 0.349407440 0.677166600
0.375145200 0.578089780 0.542906880
0.333447680 0.215352150 0.582098440
0.605721950 0.297762810 0.444541890
0.299286480 0.512047270 0.673144600
0.510767330 0.597346450 0.452446400
0.335425220 0.096964970 0.671628620
0.218210520 0.212558170 0.487538640
0.659422080 0.229153420 0.324560640
0.704567850 0.301828180 0.555868540
0.154147370 0.541240450 0.659402860
0.356025920 0.568399690 0.798455860
0.318581970 0.906678630 0.426851200
0.474274420 0.675117720 0.331591230
0.614855470 0.666117610 0.534246140
0.286476520 0.856102780 0.472830530
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)
0.47209719 0.21627754 0.49392679
0.56845752 0.45207287 0.40185184
0.32317542 0.34940744 0.67716660
0.37514520 0.57808978 0.54290688
0.33344768 0.21535215 0.58209844
0.60572195 0.29776281 0.44454189
0.29928648 0.51204727 0.67314460
0.51076733 0.59734645 0.45244640
0.33542522 0.09696497 0.67162862
0.21821052 0.21255817 0.48753864
0.65942208 0.22915342 0.32456064
0.70456785 0.30182818 0.55586854
0.15414737 0.54124045 0.65940286
0.35602592 0.56839969 0.79845586
0.31858197 0.90667863 0.42685120
0.47427442 0.67511772 0.33159123
0.61485547 0.66611761 0.53424614
0.28647652 0.85610278 0.47283053
position of ions in cartesian coordinates (Angst):
4.72097190 2.16277540 4.93926790
5.68457520 4.52072870 4.01851840
3.23175420 3.49407440 6.77166600
3.75145200 5.78089780 5.42906880
3.33447680 2.15352150 5.82098440
6.05721950 2.97762810 4.44541890
2.99286480 5.12047270 6.73144600
5.10767330 5.97346450 4.52446400
3.35425220 0.96964970 6.71628620
2.18210520 2.12558170 4.87538640
6.59422080 2.29153420 3.24560640
7.04567850 3.01828180 5.55868540
1.54147370 5.41240450 6.59402860
3.56025920 5.68399690 7.98455860
3.18581970 9.06678630 4.26851200
4.74274420 6.75117720 3.31591230
6.14855470 6.66117610 5.34246140
2.86476520 8.56102780 4.72830530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4060 (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) : 0.3742248E+03 (-0.1428118E+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 = 1069.86382383
-Hartree energ DENC = -2861.25245229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942240
eigenvalues EBANDS = -267.18844327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22477012 eV
energy without entropy = 374.20534772 energy(sigma->0) = 374.21829598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709692E+03 (-0.3582492E+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 = 1069.86382383
-Hartree energ DENC = -2861.25245229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146602
eigenvalues EBANDS = -638.13966278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25559423 eV
energy without entropy = 3.25412821 energy(sigma->0) = 3.25510555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9990303E+02 (-0.9957145E+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 = 1069.86382383
-Hartree energ DENC = -2861.25245229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443757
eigenvalues EBANDS = -738.05566546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64743690 eV
energy without entropy = -96.66187447 energy(sigma->0) = -96.65224943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4614270E+01 (-0.4603562E+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 = 1069.86382383
-Hartree energ DENC = -2861.25245229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801679
eigenvalues EBANDS = -742.67351456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26170677 eV
energy without entropy = -101.27972357 energy(sigma->0) = -101.26771237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9097348E-01 (-0.9093243E-01)
number of electron 49.9999947 magnetization
augmentation part 2.7014181 magnetization
Broyden mixing:
rms(total) = 0.22706E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -2861.25245229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766507
eigenvalues EBANDS = -742.76413631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35268025 eV
energy without entropy = -101.37034532 energy(sigma->0) = -101.35856861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8674617E+01 (-0.3097157E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1328730 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -2963.34250895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89919015
PAW double counting = 3157.82543390 -3096.21998928
entropy T*S EENTRO = 0.01757631
eigenvalues EBANDS = -637.35674000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67806283 eV
energy without entropy = -92.69563914 energy(sigma->0) = -92.68392160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8681088E+00 (-0.1720413E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0468330 magnetization
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1136 1.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -2989.75051125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08220825
PAW double counting = 4877.33021244 -4815.85093013
entropy T*S EENTRO = 0.01536820
eigenvalues EBANDS = -612.13527660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80995407 eV
energy without entropy = -91.82532227 energy(sigma->0) = -91.81507681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3753506E+00 (-0.5412527E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0655514 magnetization
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.22201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1960 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3005.37583526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38538927
PAW double counting = 5646.91917173 -5585.45236849
entropy T*S EENTRO = 0.01402893
eigenvalues EBANDS = -597.42396466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43460346 eV
energy without entropy = -91.44863239 energy(sigma->0) = -91.43927977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8175751E-01 (-0.1318426E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0678543 magnetization
Broyden mixing:
rms(total) = 0.42282E-01 rms(broyden)= 0.42261E-01
rms(prec ) = 0.85160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
2.4312 1.0968 1.0968 1.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3021.13760025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39074371
PAW double counting = 5949.77500193 -5888.36130416
entropy T*S EENTRO = 0.01398167
eigenvalues EBANDS = -582.53264388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35284594 eV
energy without entropy = -91.36682762 energy(sigma->0) = -91.35750650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8282180E-02 (-0.4435325E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0572330 magnetization
Broyden mixing:
rms(total) = 0.30027E-01 rms(broyden)= 0.30014E-01
rms(prec ) = 0.52979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
2.4729 2.4729 0.9468 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3030.93977688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77501336
PAW double counting = 5961.57449739 -5900.17597126
entropy T*S EENTRO = 0.01432153
eigenvalues EBANDS = -573.09162294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34456376 eV
energy without entropy = -91.35888529 energy(sigma->0) = -91.34933761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4360918E-02 (-0.1197344E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0641104 magnetization
Broyden mixing:
rms(total) = 0.13311E-01 rms(broyden)= 0.13303E-01
rms(prec ) = 0.29286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
2.7947 1.9262 1.9262 0.9517 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3032.20600117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68855884
PAW double counting = 5884.15800579 -5822.71366958
entropy T*S EENTRO = 0.01427194
eigenvalues EBANDS = -571.78906553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34892468 eV
energy without entropy = -91.36319662 energy(sigma->0) = -91.35368199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3193409E-02 (-0.2850869E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0646684 magnetization
Broyden mixing:
rms(total) = 0.10791E-01 rms(broyden)= 0.10790E-01
rms(prec ) = 0.19058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7649
3.5417 2.5383 2.0024 0.9897 0.9897 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3035.20455817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78562504
PAW double counting = 5899.30866261 -5837.86071283
entropy T*S EENTRO = 0.01423356
eigenvalues EBANDS = -568.89434333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35211809 eV
energy without entropy = -91.36635165 energy(sigma->0) = -91.35686261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3538595E-02 (-0.1242202E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0626908 magnetization
Broyden mixing:
rms(total) = 0.44168E-02 rms(broyden)= 0.44145E-02
rms(prec ) = 0.89895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8291
4.2193 2.5306 2.1518 1.3680 0.9453 1.0771 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3036.74903905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79780267
PAW double counting = 5898.57345752 -5837.12571760
entropy T*S EENTRO = 0.01427725
eigenvalues EBANDS = -567.36541250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35565669 eV
energy without entropy = -91.36993394 energy(sigma->0) = -91.36041577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3319712E-02 (-0.7251365E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0618938 magnetization
Broyden mixing:
rms(total) = 0.36217E-02 rms(broyden)= 0.36190E-02
rms(prec ) = 0.58840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
5.3518 2.6471 2.2923 1.4585 0.9202 1.0887 1.0887 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.41349920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80601890
PAW double counting = 5905.32032573 -5843.87442787
entropy T*S EENTRO = 0.01432356
eigenvalues EBANDS = -566.71069255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35897640 eV
energy without entropy = -91.37329996 energy(sigma->0) = -91.36375092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1276412E-02 (-0.1309290E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0615892 magnetization
Broyden mixing:
rms(total) = 0.33163E-02 rms(broyden)= 0.33159E-02
rms(prec ) = 0.47961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
6.1777 2.8271 2.3292 1.9129 1.1751 1.1751 0.9486 0.9486 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.58937726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80961506
PAW double counting = 5906.97479261 -5845.52998129
entropy T*S EENTRO = 0.01430402
eigenvalues EBANDS = -566.53858098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36025281 eV
energy without entropy = -91.37455683 energy(sigma->0) = -91.36502082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1459433E-02 (-0.3241273E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0626438 magnetization
Broyden mixing:
rms(total) = 0.16457E-02 rms(broyden)= 0.16431E-02
rms(prec ) = 0.24401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0331
6.9088 3.2639 2.5747 1.9998 1.3158 1.1595 1.1595 0.9462 0.9462 1.0448
1.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.46494929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79653202
PAW double counting = 5901.10490590 -5839.65766228
entropy T*S EENTRO = 0.01427967
eigenvalues EBANDS = -566.65379331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36171224 eV
energy without entropy = -91.37599192 energy(sigma->0) = -91.36647213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4486868E-03 (-0.6400335E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0628081 magnetization
Broyden mixing:
rms(total) = 0.13264E-02 rms(broyden)= 0.13260E-02
rms(prec ) = 0.17047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.0503 3.4434 2.5912 2.2272 1.6509 1.0540 1.0540 1.1288 1.1288 0.9447
0.9447 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.46378397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79584710
PAW double counting = 5901.13082696 -5839.68375093
entropy T*S EENTRO = 0.01429469
eigenvalues EBANDS = -566.65456981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36216093 eV
energy without entropy = -91.37645562 energy(sigma->0) = -91.36692583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2157216E-03 (-0.3668000E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0626351 magnetization
Broyden mixing:
rms(total) = 0.91957E-03 rms(broyden)= 0.91918E-03
rms(prec ) = 0.11280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0396
7.2924 4.1443 2.6704 2.4423 1.7735 0.9713 0.9713 1.1547 1.1547 1.0746
1.0746 0.8754 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.44034317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79490033
PAW double counting = 5900.83013942 -5839.38323455
entropy T*S EENTRO = 0.01429859
eigenvalues EBANDS = -566.67711230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36237665 eV
energy without entropy = -91.37667525 energy(sigma->0) = -91.36714285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7449296E-04 (-0.8991807E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0624624 magnetization
Broyden mixing:
rms(total) = 0.45501E-03 rms(broyden)= 0.45484E-03
rms(prec ) = 0.58912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0505
7.5745 4.3710 2.7396 2.4309 1.9172 1.1990 1.1990 1.1534 1.1534 0.9482
0.9788 0.9788 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.44891050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79565713
PAW double counting = 5901.67297578 -5840.22637916
entropy T*S EENTRO = 0.01429841
eigenvalues EBANDS = -566.66906783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36245114 eV
energy without entropy = -91.37674955 energy(sigma->0) = -91.36721728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3479439E-04 (-0.6616192E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0623766 magnetization
Broyden mixing:
rms(total) = 0.18011E-03 rms(broyden)= 0.17975E-03
rms(prec ) = 0.25117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0683
7.8525 4.6487 2.6943 2.6943 2.0219 1.8005 1.0224 1.0224 1.1611 1.1611
1.0963 1.0963 0.9291 0.9291 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.45512090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79631247
PAW double counting = 5901.91132413 -5840.46479933
entropy T*S EENTRO = 0.01429416
eigenvalues EBANDS = -566.66347150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36248594 eV
energy without entropy = -91.37678009 energy(sigma->0) = -91.36725066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1574000E-04 (-0.3379532E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0623991 magnetization
Broyden mixing:
rms(total) = 0.22916E-03 rms(broyden)= 0.22908E-03
rms(prec ) = 0.28517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.9369 4.7961 2.7903 2.7903 2.1559 1.8306 1.0511 1.0511 1.1182 1.1182
1.0846 1.0846 0.9192 0.9192 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.44917295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79596786
PAW double counting = 5901.87339569 -5840.42678146
entropy T*S EENTRO = 0.01429335
eigenvalues EBANDS = -566.66917920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36250168 eV
energy without entropy = -91.37679503 energy(sigma->0) = -91.36726613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2685541E-05 (-0.5515650E-07)
number of electron 49.9999954 magnetization
augmentation part 2.0623991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86382383
-Hartree energ DENC = -3037.44891917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79594707
PAW double counting = 5901.89941058 -5840.45278090
entropy T*S EENTRO = 0.01429424
eigenvalues EBANDS = -566.66943122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36250436 eV
energy without entropy = -91.37679860 energy(sigma->0) = -91.36726911
--------------------------------------------------------------------------------------------------------
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 -79.6994 2 -79.6929 3 -79.7309 4 -79.7455 5 -93.1479
6 -93.1291 7 -93.1794 8 -93.1325 9 -39.6827 10 -39.6564
11 -39.6980 12 -39.6399 13 -39.7196 14 -39.7166 15 -40.3957
16 -39.6643 17 -39.6488 18 -40.4000
E-fermi : -5.7181 XC(G=0): -2.6015 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3215 2.00000
2 -23.7959 2.00000
3 -23.7925 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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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
13.682 -16.765 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.003
-0.038 0.049 -10.248 0.013 -0.037 12.659 -0.017 0.050
-0.019 0.024 0.013 -10.254 0.065 -0.017 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.348 0.050 -0.087 12.793
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-0.003 0.003 0.050 -0.087 12.793 -0.067 0.116 -15.737
total augmentation occupancy for first ion, spin component: 1
3.016 0.577 0.135 0.064 -0.008 0.055 0.026 -0.003
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0.135 0.125 2.262 -0.030 0.074 0.276 -0.019 0.051
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-0.003 -0.001 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 114.53066 1223.20148 -267.87041 -39.45302 -42.25398 -738.83812
Hartree 815.14077 1674.86694 547.43795 -34.40384 -27.00488 -476.72781
E(xc) -204.56622 -203.98949 -204.76661 0.04164 -0.10724 -0.67483
Local -1508.89112 -3456.58244 -867.67570 75.65443 65.35603 1189.60412
n-local 14.97876 14.27265 15.12213 -0.36639 0.44555 0.97921
augment 7.63362 6.98071 7.93994 0.00575 0.04597 0.80272
Kinetic 750.59680 731.01957 759.13827 -1.63777 3.58090 24.79662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0436664 -2.6975267 -3.1413737 -0.1591981 0.0623408 -0.0580891
in kB -4.8764934 -4.3219162 -5.0330377 -0.2550636 0.0998810 -0.0930690
external PRESSURE = -4.7438157 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.578E+02 0.356E+02 -.199E+03 -.655E+02 -.886E+00 0.157E+02 0.766E+01 0.102E-03 0.129E-03 0.161E-03
-.126E+03 -.445E+02 0.165E+03 0.130E+03 0.462E+02 -.183E+03 -.386E+01 -.167E+01 0.186E+02 0.992E-04 0.223E-03 -.385E-03
0.810E+02 0.583E+02 -.190E+03 -.782E+02 -.642E+02 0.209E+03 -.280E+01 0.582E+01 -.193E+02 -.353E-04 -.182E-06 0.496E-03
0.887E+02 -.156E+03 0.150E+02 -.101E+03 0.166E+03 -.228E+02 0.119E+02 -.907E+01 0.792E+01 -.547E-04 0.254E-03 -.242E-04
0.114E+03 0.140E+03 -.178E+02 -.116E+03 -.142E+03 0.177E+02 0.257E+01 0.231E+01 0.749E-01 -.558E-03 0.251E-03 0.630E-03
-.166E+03 0.806E+02 0.407E+02 0.170E+03 -.817E+02 -.406E+02 -.334E+01 0.111E+01 -.137E+00 0.433E-03 0.618E-03 -.286E-03
0.107E+03 -.922E+02 -.131E+03 -.109E+03 0.937E+02 0.133E+03 0.175E+01 -.155E+01 -.236E+01 0.225E-03 -.152E-03 -.140E-03
-.765E+02 -.155E+03 0.582E+02 0.781E+02 0.158E+03 -.589E+02 -.153E+01 -.296E+01 0.688E+00 -.205E-03 -.239E-03 0.591E-04
0.893E+01 0.411E+02 -.308E+02 -.888E+01 -.436E+02 0.327E+02 -.473E-01 0.257E+01 -.194E+01 -.448E-04 -.489E-04 0.569E-04
0.453E+02 0.154E+02 0.267E+02 -.477E+02 -.155E+02 -.287E+02 0.243E+01 0.667E-01 0.200E+01 -.582E-04 -.817E-06 0.196E-04
-.293E+02 0.260E+02 0.395E+02 0.304E+02 -.275E+02 -.421E+02 -.117E+01 0.149E+01 0.262E+01 0.432E-04 -.301E-05 -.660E-04
-.455E+02 0.831E+01 -.283E+02 0.476E+02 -.825E+01 0.307E+02 -.210E+01 -.862E-01 -.235E+01 0.499E-04 0.318E-04 0.310E-04
0.507E+02 -.165E+02 -.870E+01 -.538E+02 0.171E+02 0.840E+01 0.311E+01 -.626E+00 0.297E+00 0.130E-05 -.368E-05 0.365E-04
-.602E+01 -.240E+02 -.486E+02 0.724E+01 0.252E+02 0.513E+02 -.122E+01 -.121E+01 -.270E+01 0.107E-04 0.156E-04 0.264E-04
0.872E+00 -.130E+02 0.218E+02 0.118E+01 0.163E+02 -.248E+02 -.212E+01 -.332E+01 0.305E+01 0.166E-04 -.392E-04 0.399E-04
0.295E+01 -.323E+02 0.426E+02 -.375E+01 0.340E+02 -.452E+02 0.802E+00 -.169E+01 0.264E+01 0.949E-05 0.166E-04 -.158E-04
-.391E+02 -.329E+02 -.185E+02 0.413E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.172E+01 -.349E-04 0.239E-05 0.859E-06
0.209E+02 0.541E+01 -.602E+01 -.229E+02 -.867E+01 0.896E+01 0.213E+01 0.336E+01 -.303E+01 0.546E-04 0.126E-04 0.107E-04
-----------------------------------------------------------------------------------------------
-.351E+01 -.882E+01 -.120E+02 0.675E-13 0.444E-13 -.266E-13 0.349E+01 0.881E+01 0.120E+02 0.549E-04 0.107E-02 0.650E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72097 2.16278 4.93927 -0.032972 -0.030459 0.012433
5.68458 4.52073 4.01852 0.002360 -0.019462 -0.008235
3.23175 3.49407 6.77167 -0.006244 -0.004438 0.015589
3.75145 5.78090 5.42907 -0.105189 -0.002064 0.093026
3.33448 2.15352 5.82098 0.015230 -0.013894 -0.014511
6.05722 2.97763 4.44542 -0.006493 0.028988 0.003098
2.99286 5.12047 6.73145 0.055104 0.041246 -0.081796
5.10767 5.97346 4.52446 0.054203 0.024331 -0.029482
3.35425 0.96965 6.71629 -0.003234 0.011625 0.002871
2.18211 2.12558 4.87539 0.016626 -0.014296 0.015334
6.59422 2.29153 3.24561 0.000706 -0.013272 -0.013798
7.04568 3.01828 5.55869 0.023496 -0.027275 0.021242
1.54147 5.41240 6.59403 -0.001055 0.004768 -0.005723
3.56026 5.68400 7.98456 0.001094 -0.000509 0.010020
3.18582 9.06679 4.26851 -0.061535 -0.074808 0.072775
4.74274 6.75118 3.31591 0.006235 0.007782 -0.003315
6.14855 6.66118 5.34246 -0.010103 -0.017033 -0.006617
2.86477 8.56103 4.72831 0.051771 0.098770 -0.082910
-----------------------------------------------------------------------------------
total drift: -0.013138 -0.008277 0.012099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3625043642 eV
energy without entropy= -91.3767986010 energy(sigma->0) = -91.36726911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.216
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.307 1.936
7 0.673 0.956 0.305 1.933
8 0.672 0.957 0.307 1.936
9 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.496
User time (sec): 157.748
System time (sec): 0.748
Elapsed time (sec): 158.635
Maximum memory used (kb): 889524.
Average memory used (kb): N/A
Minor page faults: 173986
Major page faults: 0
Voluntary context switches: 2274