iterations/neb0_image08_iter296_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 10:19:01
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 0.474 0.211 0.494- 5 1.64 6 1.65
2 0.578 0.452 0.431- 6 1.63 8 1.64
3 0.320 0.356 0.662- 7 1.64 5 1.64
4 0.358 0.580 0.517- 8 1.65 7 1.65
5 0.335 0.214 0.580- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.611 0.294 0.453- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.296 0.518 0.657- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.504 0.598 0.442- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.337 0.105 0.681- 5 1.49
10 0.222 0.199 0.484- 5 1.49
11 0.663 0.239 0.324- 6 1.49
12 0.710 0.279 0.564- 6 1.49
13 0.150 0.546 0.660- 7 1.48
14 0.367 0.578 0.773- 7 1.49
15 0.320 0.910 0.468- 18 0.75
16 0.478 0.649 0.305- 8 1.48
17 0.591 0.689 0.522- 8 1.49
18 0.298 0.854 0.513- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474052540 0.211492620 0.494241250
0.578273860 0.452467650 0.431313320
0.319885450 0.356010420 0.661886520
0.357712340 0.580131070 0.516786560
0.334744380 0.214099430 0.580418790
0.610915450 0.293901210 0.453049830
0.295767520 0.518053970 0.656612730
0.503579600 0.598080500 0.442235640
0.336741640 0.104816330 0.681424770
0.222469760 0.198751970 0.483762750
0.662858730 0.238949250 0.324426190
0.709546010 0.279235920 0.564309910
0.150078010 0.546432590 0.659511260
0.366823620 0.578055180 0.772814730
0.319913080 0.909778750 0.467565180
0.478436530 0.649285590 0.305249790
0.590526510 0.688868420 0.522275370
0.297761110 0.854106910 0.513173230
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)
0.47405254 0.21149262 0.49424125
0.57827386 0.45246765 0.43131332
0.31988545 0.35601042 0.66188652
0.35771234 0.58013107 0.51678656
0.33474438 0.21409943 0.58041879
0.61091545 0.29390121 0.45304983
0.29576752 0.51805397 0.65661273
0.50357960 0.59808050 0.44223564
0.33674164 0.10481633 0.68142477
0.22246976 0.19875197 0.48376275
0.66285873 0.23894925 0.32442619
0.70954601 0.27923592 0.56430991
0.15007801 0.54643259 0.65951126
0.36682362 0.57805518 0.77281473
0.31991308 0.90977875 0.46756518
0.47843653 0.64928559 0.30524979
0.59052651 0.68886842 0.52227537
0.29776111 0.85410691 0.51317323
position of ions in cartesian coordinates (Angst):
4.74052540 2.11492620 4.94241250
5.78273860 4.52467650 4.31313320
3.19885450 3.56010420 6.61886520
3.57712340 5.80131070 5.16786560
3.34744380 2.14099430 5.80418790
6.10915450 2.93901210 4.53049830
2.95767520 5.18053970 6.56612730
5.03579600 5.98080500 4.42235640
3.36741640 1.04816330 6.81424770
2.22469760 1.98751970 4.83762750
6.62858730 2.38949250 3.24426190
7.09546010 2.79235920 5.64309910
1.50078010 5.46432590 6.59511260
3.66823620 5.78055180 7.72814730
3.19913080 9.09778750 4.67565180
4.78436530 6.49285590 3.05249790
5.90526510 6.88868420 5.22275370
2.97761110 8.54106910 5.13173230
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3747261E+03 (-0.1428404E+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 = 1091.61195703
-Hartree energ DENC = -2882.76205534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09569035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149618
eigenvalues EBANDS = -266.94579727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.72610894 eV
energy without entropy = 374.72461276 energy(sigma->0) = 374.72561021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710326E+03 (-0.3595831E+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 = 1091.61195703
-Hartree energ DENC = -2882.76205534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09569035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00837527
eigenvalues EBANDS = -637.98524079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69354451 eV
energy without entropy = 3.68516924 energy(sigma->0) = 3.69075275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1001890E+03 (-0.9984645E+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 = 1091.61195703
-Hartree energ DENC = -2882.76205534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09569035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01380216
eigenvalues EBANDS = -738.17970033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49548813 eV
energy without entropy = -96.50929029 energy(sigma->0) = -96.50008885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4734029E+01 (-0.4722846E+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 = 1091.61195703
-Hartree energ DENC = -2882.76205534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09569035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01656776
eigenvalues EBANDS = -742.91649510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22951730 eV
energy without entropy = -101.24608506 energy(sigma->0) = -101.23503989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9345799E-01 (-0.9341827E-01)
number of electron 50.0000058 magnetization
augmentation part 2.7052668 magnetization
Broyden mixing:
rms(total) = 0.22724E+01 rms(broyden)= 0.22715E+01
rms(prec ) = 0.27753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -2882.76205534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09569035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01632711
eigenvalues EBANDS = -743.00971244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32297529 eV
energy without entropy = -101.33930240 energy(sigma->0) = -101.32841766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8679443E+01 (-0.3098020E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1383469 magnetization
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -2984.98165200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92823870
PAW double counting = 3159.30719184 -3097.70587626
entropy T*S EENTRO = 0.01788095
eigenvalues EBANDS = -637.45642358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64353211 eV
energy without entropy = -92.66141306 energy(sigma->0) = -92.64949243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8612300E+00 (-0.1714342E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0513985 magnetization
Broyden mixing:
rms(total) = 0.47935E+00 rms(broyden)= 0.47928E+00
rms(prec ) = 0.58293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1136 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3011.57910908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11244721
PAW double counting = 4881.40813269 -4819.93976558
entropy T*S EENTRO = 0.01571047
eigenvalues EBANDS = -612.04682602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78230207 eV
energy without entropy = -91.79801254 energy(sigma->0) = -91.78753890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3734567E+00 (-0.5319115E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0699645 magnetization
Broyden mixing:
rms(total) = 0.16372E+00 rms(broyden)= 0.16370E+00
rms(prec ) = 0.22310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1939 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3027.19931236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40689283
PAW double counting = 5647.22153643 -5585.76609618
entropy T*S EENTRO = 0.01409712
eigenvalues EBANDS = -597.33307142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40884535 eV
energy without entropy = -91.42294247 energy(sigma->0) = -91.41354439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8370180E-01 (-0.1300532E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0720106 magnetization
Broyden mixing:
rms(total) = 0.42266E-01 rms(broyden)= 0.42246E-01
rms(prec ) = 0.85587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
2.4638 1.0952 1.0952 1.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3043.04728878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41218716
PAW double counting = 5949.13098911 -5887.72993894
entropy T*S EENTRO = 0.01393802
eigenvalues EBANDS = -582.35213835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32514355 eV
energy without entropy = -91.33908157 energy(sigma->0) = -91.32978956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.8975551E-02 (-0.4534977E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0616132 magnetization
Broyden mixing:
rms(total) = 0.30221E-01 rms(broyden)= 0.30210E-01
rms(prec ) = 0.53066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
2.5042 2.5042 0.9577 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3053.18664315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80768762
PAW double counting = 5961.41333455 -5900.02624482
entropy T*S EENTRO = 0.01426176
eigenvalues EBANDS = -572.58567219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31616800 eV
energy without entropy = -91.33042976 energy(sigma->0) = -91.32092192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5079254E-02 (-0.1460139E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0696628 magnetization
Broyden mixing:
rms(total) = 0.16141E-01 rms(broyden)= 0.16132E-01
rms(prec ) = 0.30818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
2.8208 2.0765 1.8606 0.9407 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3054.25933499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69669576
PAW double counting = 5873.73406673 -5812.29623888
entropy T*S EENTRO = 0.01426953
eigenvalues EBANDS = -571.45781363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32124725 eV
energy without entropy = -91.33551678 energy(sigma->0) = -91.32600376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2696752E-02 (-0.2753342E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0695452 magnetization
Broyden mixing:
rms(total) = 0.11564E-01 rms(broyden)= 0.11563E-01
rms(prec ) = 0.19758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
4.0077 2.5705 2.1137 1.1672 1.1672 0.9427 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3057.24917807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80124225
PAW double counting = 5896.70479330 -5835.26665602
entropy T*S EENTRO = 0.01424968
eigenvalues EBANDS = -568.57550338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32394401 eV
energy without entropy = -91.33819369 energy(sigma->0) = -91.32869390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4061916E-02 (-0.3263544E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0651799 magnetization
Broyden mixing:
rms(total) = 0.64259E-02 rms(broyden)= 0.64191E-02
rms(prec ) = 0.10102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
4.2088 2.4452 2.2865 1.1858 0.9965 1.0771 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.38072633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84065075
PAW double counting = 5905.24400374 -5843.81076280
entropy T*S EENTRO = 0.01430855
eigenvalues EBANDS = -566.48258807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32800592 eV
energy without entropy = -91.34231447 energy(sigma->0) = -91.33277544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2948703E-02 (-0.8586986E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0669918 magnetization
Broyden mixing:
rms(total) = 0.23697E-02 rms(broyden)= 0.23671E-02
rms(prec ) = 0.48295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
5.8411 2.7287 2.4281 1.7674 1.1122 1.1122 0.9335 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.44083289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82450545
PAW double counting = 5902.52671136 -5841.08969814
entropy T*S EENTRO = 0.01435920
eigenvalues EBANDS = -566.41310783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33095462 eV
energy without entropy = -91.34531382 energy(sigma->0) = -91.33574102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1891048E-02 (-0.2284075E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0670822 magnetization
Broyden mixing:
rms(total) = 0.19619E-02 rms(broyden)= 0.19615E-02
rms(prec ) = 0.32390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
6.2060 2.7854 2.1736 2.1736 0.9660 0.9660 1.1567 1.1567 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.65673447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82429310
PAW double counting = 5902.86786286 -5841.43261644
entropy T*S EENTRO = 0.01436839
eigenvalues EBANDS = -566.19712734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33284567 eV
energy without entropy = -91.34721406 energy(sigma->0) = -91.33763514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8653356E-03 (-0.9894834E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0672471 magnetization
Broyden mixing:
rms(total) = 0.11912E-02 rms(broyden)= 0.11907E-02
rms(prec ) = 0.19567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0964
7.0792 3.4660 2.5890 2.0589 1.6596 0.9463 0.9463 1.1115 1.1115 1.0459
1.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.57227682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81675483
PAW double counting = 5900.19820854 -5838.76171950
entropy T*S EENTRO = 0.01433328
eigenvalues EBANDS = -566.27611958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33371101 eV
energy without entropy = -91.34804429 energy(sigma->0) = -91.33848877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5264108E-03 (-0.7483772E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0667442 magnetization
Broyden mixing:
rms(total) = 0.10662E-02 rms(broyden)= 0.10656E-02
rms(prec ) = 0.14173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
7.1569 3.5222 2.5483 2.1919 1.6967 1.1335 1.1335 0.9101 0.9591 0.9591
1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.62905504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82066253
PAW double counting = 5902.61190047 -5841.17642773
entropy T*S EENTRO = 0.01433082
eigenvalues EBANDS = -566.22275670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33423742 eV
energy without entropy = -91.34856824 energy(sigma->0) = -91.33901436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1000299E-03 (-0.1150169E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0668366 magnetization
Broyden mixing:
rms(total) = 0.37174E-03 rms(broyden)= 0.37154E-03
rms(prec ) = 0.58000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1187
7.5216 4.2176 2.5683 2.5683 1.9002 1.1466 1.1466 1.1727 1.1727 1.1445
0.9753 0.9753 1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.59301273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81866979
PAW double counting = 5900.97728362 -5839.54143700
entropy T*S EENTRO = 0.01434627
eigenvalues EBANDS = -566.25729563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33433745 eV
energy without entropy = -91.34868372 energy(sigma->0) = -91.33911954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1129522E-03 (-0.2644562E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0668119 magnetization
Broyden mixing:
rms(total) = 0.60844E-03 rms(broyden)= 0.60791E-03
rms(prec ) = 0.77124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0509
7.6552 4.4501 2.5902 2.5902 1.8808 1.0995 1.0995 1.3777 1.1451 1.1451
0.9021 0.9021 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.57898576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81846160
PAW double counting = 5900.36864695 -5838.93291276
entropy T*S EENTRO = 0.01435499
eigenvalues EBANDS = -566.27112366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33445040 eV
energy without entropy = -91.34880539 energy(sigma->0) = -91.33923540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6812113E-05 (-0.1588075E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0668119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.61195703
-Hartree energ DENC = -3059.58377981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81870789
PAW double counting = 5900.68342680 -5839.24771018
entropy T*S EENTRO = 0.01434868
eigenvalues EBANDS = -566.26655881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33445721 eV
energy without entropy = -91.34880589 energy(sigma->0) = -91.33924010
--------------------------------------------------------------------------------------------------------
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 -79.6578 2 -79.7250 3 -79.7128 4 -79.7005 5 -93.1086
6 -93.1609 7 -93.1579 8 -93.1669 9 -39.6316 10 -39.6199
11 -39.6637 12 -39.6091 13 -39.7521 14 -39.6949 15 -40.4222
16 -39.7250 17 -39.6789 18 -40.4315
E-fermi : -5.6911 XC(G=0): -2.5873 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3184 2.00000
2 -23.7866 2.00000
3 -23.7677 2.00000
4 -23.2200 2.00000
5 -14.3098 2.00000
6 -13.1777 2.00000
7 -12.9594 2.00000
8 -11.0706 2.00000
9 -10.2854 2.00000
10 -9.5967 2.00000
11 -9.2925 2.00000
12 -9.2196 2.00000
13 -9.1485 2.00000
14 -9.0725 2.00000
15 -8.7287 2.00000
16 -8.6328 2.00000
17 -8.1993 2.00000
18 -7.5779 2.00000
19 -7.4549 2.00000
20 -7.2327 2.00000
21 -7.0666 2.00000
22 -6.8076 2.00000
23 -6.1859 2.00260
24 -6.1523 2.00527
25 -5.8541 1.98768
26 0.1720 0.00000
27 0.3678 0.00000
28 0.5571 0.00000
29 0.5820 0.00000
30 0.7626 0.00000
31 1.3139 0.00000
32 1.3621 0.00000
33 1.5067 0.00000
34 1.5580 0.00000
35 1.8050 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3188 2.00000
2 -23.7871 2.00000
3 -23.7682 2.00000
4 -23.2205 2.00000
5 -14.3099 2.00000
6 -13.1779 2.00000
7 -12.9599 2.00000
8 -11.0711 2.00000
9 -10.2840 2.00000
10 -9.5982 2.00000
11 -9.2919 2.00000
12 -9.2221 2.00000
13 -9.1487 2.00000
14 -9.0731 2.00000
15 -8.7284 2.00000
16 -8.6335 2.00000
17 -8.1999 2.00000
18 -7.5787 2.00000
19 -7.4562 2.00000
20 -7.2335 2.00000
21 -7.0672 2.00000
22 -6.8089 2.00000
23 -6.1861 2.00259
24 -6.1511 2.00540
25 -5.8598 2.00082
26 0.3189 0.00000
27 0.3411 0.00000
28 0.5397 0.00000
29 0.7312 0.00000
30 0.7497 0.00000
31 0.9319 0.00000
32 1.3902 0.00000
33 1.4950 0.00000
34 1.5803 0.00000
35 1.7658 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3188 2.00000
2 -23.7871 2.00000
3 -23.7683 2.00000
4 -23.2204 2.00000
5 -14.3094 2.00000
6 -13.1781 2.00000
7 -12.9615 2.00000
8 -11.0694 2.00000
9 -10.2449 2.00000
10 -9.6060 2.00000
11 -9.4778 2.00000
12 -9.2254 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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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
13.675 -16.756 -0.039 -0.022 0.003 0.049 0.028 -0.003
-16.756 20.560 0.050 0.028 -0.003 -0.063 -0.036 0.004
-0.039 0.050 -10.240 0.010 -0.036 12.648 -0.013 0.048
-0.022 0.028 0.010 -10.243 0.061 -0.013 12.652 -0.082
0.003 -0.003 -0.036 0.061 -10.343 0.048 -0.082 12.786
0.049 -0.063 12.648 -0.013 0.048 -15.541 0.018 -0.065
0.028 -0.036 -0.013 12.652 -0.082 0.018 -15.546 0.110
-0.003 0.004 0.048 -0.082 12.786 -0.065 0.110 -15.726
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.138 0.078 -0.013 0.056 0.031 -0.005
0.574 0.140 0.128 0.072 -0.008 0.026 0.014 -0.002
0.138 0.128 2.259 -0.022 0.070 0.276 -0.014 0.050
0.078 0.072 -0.022 2.288 -0.116 -0.014 0.284 -0.083
-0.013 -0.008 0.070 -0.116 2.474 0.050 -0.083 0.419
0.056 0.026 0.276 -0.014 0.050 0.038 -0.004 0.014
0.031 0.014 -0.014 0.284 -0.083 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.419 0.014 -0.023 0.079
------------------------ 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 233.59506 1298.27870 -440.26390 -90.62520 -88.41024 -684.68152
Hartree 910.55439 1731.18254 417.86696 -63.67293 -55.31648 -445.45893
E(xc) -204.54834 -203.89714 -204.89840 -0.03590 -0.14392 -0.58363
Local -1721.99434 -3584.99579 -569.76953 153.16785 138.11518 1107.53485
n-local 14.90324 13.42708 15.35676 0.05391 0.29438 0.60225
augment 7.59293 7.00771 8.08995 0.04660 0.12353 0.72407
Kinetic 749.33973 728.87276 762.68969 0.82230 5.46666 21.78511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0242701 -2.5910845 -3.3954147 -0.2433706 0.1291033 -0.0777962
in kB -4.8454171 -4.1513769 -5.4400565 -0.3899229 0.2068464 -0.1246433
external PRESSURE = -4.8122835 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.186E+03 0.638E+02 0.380E+02 -.202E+03 -.729E+02 -.801E+00 0.161E+02 0.899E+01 -.186E-03 -.223E-03 0.547E-03
-.160E+03 -.504E+02 0.105E+03 0.168E+03 0.533E+02 -.112E+03 -.804E+01 -.283E+01 0.657E+01 0.190E-03 0.262E-03 -.161E-03
0.901E+02 0.502E+02 -.182E+03 -.880E+02 -.546E+02 0.199E+03 -.205E+01 0.431E+01 -.170E+02 0.203E-03 -.152E-03 0.193E-02
0.118E+03 -.148E+03 0.571E+02 -.134E+03 0.156E+03 -.697E+02 0.162E+02 -.807E+01 0.127E+02 -.301E-03 0.227E-03 0.503E-03
0.112E+03 0.141E+03 -.262E+02 -.115E+03 -.144E+03 0.260E+02 0.220E+01 0.234E+01 0.183E+00 -.153E-02 0.149E-02 0.214E-02
-.167E+03 0.838E+02 0.431E+02 0.170E+03 -.851E+02 -.431E+02 -.322E+01 0.108E+01 0.113E+00 0.144E-02 -.257E-03 -.209E-03
0.104E+03 -.949E+02 -.133E+03 -.105E+03 0.967E+02 0.135E+03 0.121E+01 -.169E+01 -.239E+01 0.149E-03 -.186E-02 0.726E-03
-.717E+02 -.154E+03 0.778E+02 0.728E+02 0.156E+03 -.786E+02 -.109E+01 -.305E+01 0.832E+00 -.318E-03 0.124E-02 -.444E-04
0.859E+01 0.386E+02 -.347E+02 -.853E+01 -.409E+02 0.369E+02 -.410E-01 0.235E+01 -.217E+01 -.112E-03 -.768E-04 0.196E-03
0.442E+02 0.182E+02 0.269E+02 -.466E+02 -.185E+02 -.290E+02 0.237E+01 0.331E+00 0.206E+01 -.183E-03 0.873E-05 0.487E-04
-.286E+02 0.225E+02 0.418E+02 0.296E+02 -.237E+02 -.445E+02 -.111E+01 0.116E+01 0.274E+01 0.190E-03 -.118E-03 -.269E-03
-.441E+02 0.125E+02 -.284E+02 0.462E+02 -.128E+02 0.307E+02 -.206E+01 0.313E+00 -.234E+01 0.181E-03 0.906E-05 0.178E-03
0.501E+02 -.162E+02 -.131E+02 -.533E+02 0.168E+02 0.131E+02 0.315E+01 -.604E+00 -.695E-01 -.555E-04 -.717E-04 0.182E-03
-.984E+01 -.253E+02 -.483E+02 0.113E+02 0.266E+02 0.508E+02 -.151E+01 -.128E+01 -.248E+01 0.669E-05 -.373E-05 0.138E-03
0.336E+01 -.138E+02 0.190E+02 -.192E+01 0.174E+02 -.221E+02 -.147E+01 -.369E+01 0.305E+01 0.113E-03 0.755E-05 0.164E-04
0.669E+00 -.262E+02 0.482E+02 -.123E+01 0.274E+02 -.512E+02 0.550E+00 -.110E+01 0.298E+01 0.132E-04 0.188E-03 -.190E-03
-.345E+02 -.372E+02 -.163E+02 0.363E+02 0.392E+02 0.179E+02 -.185E+01 -.192E+01 -.170E+01 -.414E-04 0.189E-03 0.605E-04
0.174E+02 0.447E+01 -.997E+01 -.188E+02 -.814E+01 0.129E+02 0.149E+01 0.373E+01 -.303E+01 0.996E-04 -.252E-04 0.110E-03
-----------------------------------------------------------------------------------------------
-.391E+01 -.745E+01 -.902E+01 0.782E-13 -.105E-12 -.178E-14 0.391E+01 0.743E+01 0.902E+01 -.135E-03 0.826E-03 0.591E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74053 2.11493 4.94241 0.273415 0.026539 -0.143589
5.78274 4.52468 4.31313 0.075276 0.151997 -0.067439
3.19885 3.56010 6.61887 -0.039755 -0.060634 0.088984
3.57712 5.80131 5.16787 -0.059422 0.050663 0.080231
3.34744 2.14099 5.80419 -0.085024 -0.028522 0.045638
6.10915 2.93901 4.53050 -0.101352 -0.167106 0.092990
2.95768 5.18054 6.56613 0.079449 0.026254 -0.076660
5.03580 5.98081 4.42236 0.023650 -0.161248 0.042608
3.36742 1.04816 6.81425 0.018240 0.052102 -0.040629
2.22470 1.98752 4.83763 -0.030100 -0.008450 0.029732
6.62859 2.38949 3.24426 -0.066792 -0.001071 0.113563
7.09546 2.79236 5.64310 -0.018311 0.026976 -0.089263
1.50078 5.46433 6.59511 -0.016159 0.039508 -0.042168
3.66824 5.78055 7.72815 -0.016321 -0.003426 0.022216
3.19913 9.09779 4.67565 -0.020854 -0.034500 0.023473
4.78437 6.49286 3.05250 -0.008541 0.027413 0.005253
5.90527 6.88868 5.22275 -0.024964 0.007299 -0.024587
2.97761 8.54107 5.13173 0.017566 0.056206 -0.060354
-----------------------------------------------------------------------------------
total drift: -0.004799 -0.017933 0.007336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3344572118 eV
energy without entropy= -91.3488058876 energy(sigma->0) = -91.33924010
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.231 2.988 0.004 4.223
3 1.235 2.978 0.005 4.218
4 1.239 2.966 0.005 4.210
5 0.672 0.957 0.309 1.938
6 0.670 0.950 0.307 1.927
7 0.673 0.958 0.305 1.936
8 0.672 0.954 0.305 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 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 1.25 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 148.433
User time (sec): 147.693
System time (sec): 0.740
Elapsed time (sec): 148.598
Maximum memory used (kb): 889932.
Average memory used (kb): N/A
Minor page faults: 160821
Major page faults: 0
Voluntary context switches: 1940