iterations/neb0_image07_iter199_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 05:46:38
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 0.232 0.496- 6 1.64 5 1.65
2 0.598 0.463 0.422- 8 1.64 6 1.65
3 0.307 0.349 0.678- 7 1.64 5 1.65
4 0.352 0.547 0.503- 8 1.64 7 1.66
5 0.333 0.218 0.581- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.615 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.291 0.510 0.653- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.496 0.590 0.435- 17 1.49 16 1.49 2 1.64 4 1.64
9 0.345 0.098 0.668- 5 1.48
10 0.221 0.208 0.483- 5 1.49
11 0.661 0.235 0.326- 6 1.49
12 0.714 0.288 0.563- 6 1.49
13 0.148 0.550 0.651- 7 1.49
14 0.368 0.580 0.759- 7 1.49
15 0.344 0.915 0.502- 18 0.75
16 0.470 0.638 0.296- 8 1.49
17 0.559 0.693 0.523- 8 1.49
18 0.314 0.857 0.539- 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)
0.474119550 0.231766050 0.495821220
0.598417390 0.462578190 0.422474670
0.306802910 0.348898140 0.678187120
0.352401160 0.546884910 0.503161280
0.333315650 0.217770140 0.581361770
0.615497390 0.301587710 0.451697240
0.290587410 0.510204430 0.653242370
0.495650360 0.590157760 0.434965430
0.344586220 0.098055490 0.668291470
0.221413710 0.207881850 0.482754800
0.661302420 0.235180850 0.326360050
0.713665510 0.287886360 0.562803750
0.147623110 0.550385790 0.650790480
0.368059080 0.580116610 0.759457790
0.344216400 0.915326820 0.501794010
0.469974620 0.637855430 0.295808660
0.558547880 0.692817920 0.523202940
0.313905180 0.857163380 0.538882760
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)
0.47411955 0.23176605 0.49582122
0.59841739 0.46257819 0.42247467
0.30680291 0.34889814 0.67818712
0.35240116 0.54688491 0.50316128
0.33331565 0.21777014 0.58136177
0.61549739 0.30158771 0.45169724
0.29058741 0.51020443 0.65324237
0.49565036 0.59015776 0.43496543
0.34458622 0.09805549 0.66829147
0.22141371 0.20788185 0.48275480
0.66130242 0.23518085 0.32636005
0.71366551 0.28788636 0.56280375
0.14762311 0.55038579 0.65079048
0.36805908 0.58011661 0.75945779
0.34421640 0.91532682 0.50179401
0.46997462 0.63785543 0.29580866
0.55854788 0.69281792 0.52320294
0.31390518 0.85716338 0.53888276
position of ions in cartesian coordinates (Angst):
4.74119550 2.31766050 4.95821220
5.98417390 4.62578190 4.22474670
3.06802910 3.48898140 6.78187120
3.52401160 5.46884910 5.03161280
3.33315650 2.17770140 5.81361770
6.15497390 3.01587710 4.51697240
2.90587410 5.10204430 6.53242370
4.95650360 5.90157760 4.34965430
3.44586220 0.98055490 6.68291470
2.21413710 2.07881850 4.82754800
6.61302420 2.35180850 3.26360050
7.13665510 2.87886360 5.62803750
1.47623110 5.50385790 6.50790480
3.68059080 5.80116610 7.59457790
3.44216400 9.15326820 5.01794010
4.69974620 6.37855430 2.95808660
5.58547880 6.92817920 5.23202940
3.13905180 8.57163380 5.38882760
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705812E+03 (-0.1431900E+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 = 1095.52161291
-Hartree energ DENC = -2887.96408687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10826992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00084556
eigenvalues EBANDS = -269.80853160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.58123680 eV
energy without entropy = 370.58208236 energy(sigma->0) = 370.58151865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3671021E+03 (-0.3548542E+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 = 1095.52161291
-Hartree energ DENC = -2887.96408687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10826992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01046883
eigenvalues EBANDS = -636.92191724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47916555 eV
energy without entropy = 3.46869672 energy(sigma->0) = 3.47567594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9996797E+02 (-0.9966983E+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 = 1095.52161291
-Hartree energ DENC = -2887.96408687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10826992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461291
eigenvalues EBANDS = -736.89402943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48880256 eV
energy without entropy = -96.50341547 energy(sigma->0) = -96.49367353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4558558E+01 (-0.4546120E+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 = 1095.52161291
-Hartree energ DENC = -2887.96408687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10826992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01712321
eigenvalues EBANDS = -741.45509758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04736041 eV
energy without entropy = -101.06448362 energy(sigma->0) = -101.05306814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9208505E-01 (-0.9203102E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6906752 magnetization
Broyden mixing:
rms(total) = 0.22568E+01 rms(broyden)= 0.22559E+01
rms(prec ) = 0.27590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -2887.96408687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10826992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685263
eigenvalues EBANDS = -741.54691205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13944546 eV
energy without entropy = -101.15629809 energy(sigma->0) = -101.14506300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8583637E+01 (-0.3075842E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1214938 magnetization
Broyden mixing:
rms(total) = 0.11812E+01 rms(broyden)= 0.11809E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -2989.25253753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90280046
PAW double counting = 3140.98492075 -3079.35527500
entropy T*S EENTRO = 0.01636466
eigenvalues EBANDS = -637.00884620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55580876 eV
energy without entropy = -92.57217342 energy(sigma->0) = -92.56126365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8390112E+00 (-0.1723445E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0364459 magnetization
Broyden mixing:
rms(total) = 0.47887E+00 rms(broyden)= 0.47881E+00
rms(prec ) = 0.58247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1158 1.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3015.30620534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04301105
PAW double counting = 4828.07524216 -4766.56071277
entropy T*S EENTRO = 0.01438269
eigenvalues EBANDS = -612.13927949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71679760 eV
energy without entropy = -91.73118028 energy(sigma->0) = -91.72159182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3708989E+00 (-0.5358400E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0563945 magnetization
Broyden mixing:
rms(total) = 0.16205E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.22110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1964 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3030.79766756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32803666
PAW double counting = 5587.62260496 -5526.11566064
entropy T*S EENTRO = 0.01304053
eigenvalues EBANDS = -597.55301678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34589872 eV
energy without entropy = -91.35893925 energy(sigma->0) = -91.35024557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8133478E-01 (-0.1285636E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0577073 magnetization
Broyden mixing:
rms(total) = 0.41929E-01 rms(broyden)= 0.41909E-01
rms(prec ) = 0.84625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
2.4475 1.0936 1.0936 1.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3046.57486333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32751982
PAW double counting = 5883.75213573 -5822.29996350
entropy T*S EENTRO = 0.01275107
eigenvalues EBANDS = -582.63890785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26456394 eV
energy without entropy = -91.27731501 energy(sigma->0) = -91.26881430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8668471E-02 (-0.4179083E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0477949 magnetization
Broyden mixing:
rms(total) = 0.29109E-01 rms(broyden)= 0.29098E-01
rms(prec ) = 0.52205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4908 2.4908 0.9539 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3056.29210340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70634064
PAW double counting = 5896.48610108 -5835.04667398
entropy T*S EENTRO = 0.01292032
eigenvalues EBANDS = -573.27924425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25589547 eV
energy without entropy = -91.26881579 energy(sigma->0) = -91.26020224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4391926E-02 (-0.1159128E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0543696 magnetization
Broyden mixing:
rms(total) = 0.14138E-01 rms(broyden)= 0.14131E-01
rms(prec ) = 0.29514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
2.7592 1.8978 1.8978 0.9568 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3057.73679235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62107800
PAW double counting = 5815.22738317 -5753.74330540
entropy T*S EENTRO = 0.01297009
eigenvalues EBANDS = -571.79838502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26028740 eV
energy without entropy = -91.27325748 energy(sigma->0) = -91.26461076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2972464E-02 (-0.2546673E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0543927 magnetization
Broyden mixing:
rms(total) = 0.97381E-02 rms(broyden)= 0.97374E-02
rms(prec ) = 0.18631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7911
3.6559 2.5285 2.0993 1.1488 1.1488 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3060.57304002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71929184
PAW double counting = 5836.53589330 -5775.04974375
entropy T*S EENTRO = 0.01286805
eigenvalues EBANDS = -569.06529339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26325986 eV
energy without entropy = -91.27612791 energy(sigma->0) = -91.26754921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3711350E-02 (-0.1520657E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0527771 magnetization
Broyden mixing:
rms(total) = 0.50394E-02 rms(broyden)= 0.50369E-02
rms(prec ) = 0.94438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
3.7441 2.2929 2.2929 0.9401 1.1810 1.1810 1.2227 1.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3062.32465162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73596947
PAW double counting = 5833.77728915 -5772.28909814
entropy T*S EENTRO = 0.01287117
eigenvalues EBANDS = -567.33611536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26697121 eV
energy without entropy = -91.27984238 energy(sigma->0) = -91.27126160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.3487455E-02 (-0.1013353E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0535951 magnetization
Broyden mixing:
rms(total) = 0.48995E-02 rms(broyden)= 0.48973E-02
rms(prec ) = 0.73561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8563
5.1289 2.4765 2.4765 1.1108 1.1108 0.8977 1.2039 1.2039 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3062.71299577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73128204
PAW double counting = 5836.74375763 -5775.25603796
entropy T*S EENTRO = 0.01303210
eigenvalues EBANDS = -566.94626082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27045866 eV
energy without entropy = -91.28349077 energy(sigma->0) = -91.27480270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1182947E-02 (-0.3908510E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0522970 magnetization
Broyden mixing:
rms(total) = 0.37268E-02 rms(broyden)= 0.37254E-02
rms(prec ) = 0.53066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
5.7482 2.7274 2.0658 2.0331 1.1325 1.1325 0.9376 0.9376 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3063.09115605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74386028
PAW double counting = 5842.87353995 -5781.38926794
entropy T*S EENTRO = 0.01299284
eigenvalues EBANDS = -566.57837479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27164161 eV
energy without entropy = -91.28463445 energy(sigma->0) = -91.27597256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9079765E-03 (-0.2076964E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0524716 magnetization
Broyden mixing:
rms(total) = 0.13910E-02 rms(broyden)= 0.13892E-02
rms(prec ) = 0.24656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9719
6.7085 3.0832 2.5029 1.9677 1.1728 1.1728 1.2086 0.9576 0.9576 0.9794
0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3063.00780172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73390053
PAW double counting = 5838.39815286 -5776.91244909
entropy T*S EENTRO = 0.01295606
eigenvalues EBANDS = -566.65407234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27254959 eV
energy without entropy = -91.28550565 energy(sigma->0) = -91.27686828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8617449E-03 (-0.1136685E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0528264 magnetization
Broyden mixing:
rms(total) = 0.14622E-02 rms(broyden)= 0.14616E-02
rms(prec ) = 0.19774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9744
7.0492 3.3318 2.4995 2.1888 1.4575 1.1460 1.1460 0.9830 0.9830 0.9153
0.9963 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3062.98565339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73159413
PAW double counting = 5837.25041771 -5775.76368616
entropy T*S EENTRO = 0.01294290
eigenvalues EBANDS = -566.67579063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27341133 eV
energy without entropy = -91.28635423 energy(sigma->0) = -91.27772563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2621602E-03 (-0.2433672E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0527899 magnetization
Broyden mixing:
rms(total) = 0.69036E-03 rms(broyden)= 0.69018E-03
rms(prec ) = 0.92197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0657
7.2939 4.1266 2.6257 2.6257 1.8231 1.0374 1.0374 1.1588 1.1588 1.0797
1.0797 0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3062.95781267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72987704
PAW double counting = 5836.58563455 -5775.09885762
entropy T*S EENTRO = 0.01296725
eigenvalues EBANDS = -566.70224616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27367349 eV
energy without entropy = -91.28664075 energy(sigma->0) = -91.27799591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1473295E-03 (-0.3609059E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0526492 magnetization
Broyden mixing:
rms(total) = 0.67959E-03 rms(broyden)= 0.67904E-03
rms(prec ) = 0.86139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.4788 4.3425 2.6090 2.4541 1.8904 1.0408 1.0408 1.1464 1.1464 1.0234
1.0234 0.9459 0.8160 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3062.95098601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72994018
PAW double counting = 5836.86198586 -5775.37522437
entropy T*S EENTRO = 0.01297782
eigenvalues EBANDS = -566.70927840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27382082 eV
energy without entropy = -91.28679865 energy(sigma->0) = -91.27814676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5257101E-05 (-0.1533279E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0526492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.52161291
-Hartree energ DENC = -3062.95668525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73038551
PAW double counting = 5837.05569244 -5775.56902484
entropy T*S EENTRO = 0.01296997
eigenvalues EBANDS = -566.70392801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27382608 eV
energy without entropy = -91.28679605 energy(sigma->0) = -91.27814940
--------------------------------------------------------------------------------------------------------
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 -79.7014 2 -79.6573 3 -79.7659 4 -79.7260 5 -93.2038
6 -93.1149 7 -93.2311 8 -93.1147 9 -39.7435 10 -39.6590
11 -39.6282 12 -39.5855 13 -39.8269 14 -39.8121 15 -40.5561
16 -39.6435 17 -39.6237 18 -40.5469
E-fermi : -5.6747 XC(G=0): -2.5718 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8259 2.00000
3 -23.7390 2.00000
4 -23.2431 2.00000
5 -14.2078 2.00000
6 -13.0580 2.00000
7 -12.9844 2.00000
8 -11.0262 2.00000
9 -10.3574 2.00000
10 -9.6236 2.00000
11 -9.3707 2.00000
12 -9.2817 2.00000
13 -9.1936 2.00000
14 -9.0186 2.00000
15 -8.7226 2.00000
16 -8.6391 2.00000
17 -8.1052 2.00000
18 -7.6778 2.00000
19 -7.5277 2.00000
20 -7.2109 2.00000
21 -7.0257 2.00000
22 -6.8886 2.00000
23 -6.2835 2.00015
24 -6.1537 2.00366
25 -5.8376 1.98716
26 0.1857 0.00000
27 0.3526 0.00000
28 0.5546 0.00000
29 0.5793 0.00000
30 0.7000 0.00000
31 1.1488 0.00000
32 1.3825 0.00000
33 1.5331 0.00000
34 1.5372 0.00000
35 1.7642 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3377 2.00000
2 -23.8264 2.00000
3 -23.7394 2.00000
4 -23.2437 2.00000
5 -14.2080 2.00000
6 -13.0585 2.00000
7 -12.9847 2.00000
8 -11.0267 2.00000
9 -10.3560 2.00000
10 -9.6249 2.00000
11 -9.3706 2.00000
12 -9.2824 2.00000
13 -9.1961 2.00000
14 -9.0187 2.00000
15 -8.7216 2.00000
16 -8.6403 2.00000
17 -8.1055 2.00000
18 -7.6792 2.00000
19 -7.5288 2.00000
20 -7.2110 2.00000
21 -7.0268 2.00000
22 -6.8893 2.00000
23 -6.2828 2.00015
24 -6.1549 2.00357
25 -5.8419 1.99719
26 0.2992 0.00000
27 0.3336 0.00000
28 0.5105 0.00000
29 0.7029 0.00000
30 0.7846 0.00000
31 0.9328 0.00000
32 1.2719 0.00000
33 1.5065 0.00000
34 1.5342 0.00000
35 1.7246 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3376 2.00000
2 -23.8263 2.00000
3 -23.7396 2.00000
4 -23.2437 2.00000
5 -14.2074 2.00000
6 -13.0600 2.00000
7 -12.9859 2.00000
8 -11.0262 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
13.685 -16.768 -0.028 -0.019 -0.002 0.035 0.024 0.003
-16.768 20.576 0.035 0.024 0.003 -0.045 -0.031 -0.004
-0.028 0.035 -10.244 0.013 -0.040 12.653 -0.017 0.054
-0.019 0.024 0.013 -10.251 0.062 -0.017 12.663 -0.083
-0.002 0.003 -0.040 0.062 -10.356 0.054 -0.083 12.803
0.035 -0.045 12.653 -0.017 0.054 -15.549 0.023 -0.072
0.024 -0.031 -0.017 12.663 -0.083 0.023 -15.562 0.111
0.003 -0.004 0.054 -0.083 12.803 -0.072 0.111 -15.750
total augmentation occupancy for first ion, spin component: 1
3.015 0.577 0.097 0.063 0.011 0.039 0.026 0.004
0.577 0.138 0.090 0.063 0.007 0.018 0.012 0.002
0.097 0.090 2.250 -0.032 0.080 0.269 -0.019 0.055
0.063 0.063 -0.032 2.286 -0.117 -0.019 0.284 -0.084
0.011 0.007 0.080 -0.117 2.484 0.055 -0.084 0.425
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0.026 0.012 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.004 0.002 0.055 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 330.92840 1132.96904 -368.37795 -66.81433 -135.29794 -694.72563
Hartree 985.01933 1607.00571 470.93778 -50.61109 -89.23549 -451.40672
E(xc) -204.34240 -203.94965 -204.71522 0.05789 -0.17170 -0.63200
Local -1890.62462 -3300.55898 -693.39169 119.10721 217.98087 1122.50783
n-local 14.76839 14.99224 15.36139 -1.01198 0.84986 1.05450
augment 7.39908 6.95952 7.91069 0.07981 0.09392 0.74596
Kinetic 746.00100 733.09454 760.48406 -0.87524 5.75070 22.69977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3177534 -1.9545217 -4.2578871 -0.0677260 -0.0297776 0.2437095
in kB -5.3156293 -3.1314903 -6.8218903 -0.1085091 -0.0477090 0.3904658
external PRESSURE = -5.0896699 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 0.175E+03 0.581E+02 0.337E+02 -.186E+03 -.659E+02 0.688E+00 0.113E+02 0.805E+01 -.283E-03 -.916E-03 -.242E-03
-.187E+03 -.676E+02 0.103E+03 0.204E+03 0.739E+02 -.112E+03 -.167E+02 -.645E+01 0.821E+01 -.212E-03 -.560E-04 -.280E-03
0.972E+02 0.586E+02 -.208E+03 -.987E+02 -.653E+02 0.231E+03 0.150E+01 0.650E+01 -.230E+02 0.605E-03 -.124E-03 0.897E-03
0.129E+03 -.120E+03 0.811E+02 -.145E+03 0.119E+03 -.958E+02 0.163E+02 0.126E+01 0.150E+02 0.408E-04 -.917E-04 0.597E-03
0.101E+03 0.149E+03 -.162E+02 -.103E+03 -.151E+03 0.161E+02 0.281E+01 0.280E+01 -.183E+00 0.668E-03 0.102E-02 0.682E-03
-.163E+03 0.903E+02 0.392E+02 0.166E+03 -.919E+02 -.391E+02 -.295E+01 0.157E+01 -.123E+00 -.794E-03 -.200E-02 0.332E-03
0.997E+02 -.112E+03 -.126E+03 -.101E+03 0.114E+03 0.127E+03 0.104E+01 -.164E+01 -.231E+01 0.109E-03 -.139E-02 0.927E-03
-.501E+02 -.162E+03 0.768E+02 0.508E+02 0.165E+03 -.772E+02 -.571E+00 -.279E+01 0.313E+00 -.700E-03 0.158E-02 -.549E-04
0.560E+01 0.411E+02 -.308E+02 -.538E+01 -.436E+02 0.327E+02 -.256E+00 0.262E+01 -.188E+01 0.382E-04 -.138E-03 0.894E-04
0.436E+02 0.191E+02 0.284E+02 -.459E+02 -.194E+02 -.304E+02 0.235E+01 0.197E+00 0.208E+01 -.242E-04 0.255E-05 -.325E-04
-.270E+02 0.263E+02 0.410E+02 0.280E+02 -.276E+02 -.436E+02 -.969E+00 0.141E+01 0.267E+01 0.600E-04 -.244E-03 -.283E-03
-.435E+02 0.130E+02 -.291E+02 0.456E+02 -.133E+02 0.314E+02 -.208E+01 0.274E+00 -.236E+01 0.773E-04 -.886E-04 0.222E-03
0.490E+02 -.202E+02 -.113E+02 -.521E+02 0.210E+02 0.113E+02 0.309E+01 -.879E+00 0.732E-01 -.564E-04 -.165E-04 0.162E-03
-.115E+02 -.291E+02 -.457E+02 0.131E+02 0.306E+02 0.480E+02 -.165E+01 -.148E+01 -.227E+01 0.438E-04 0.768E-04 0.972E-04
-.139E+01 -.119E+02 0.137E+02 0.337E+01 0.156E+02 -.161E+02 -.202E+01 -.386E+01 0.247E+01 0.189E-03 0.269E-04 0.765E-05
0.301E+01 -.266E+02 0.483E+02 -.359E+01 0.276E+02 -.511E+02 0.526E+00 -.984E+00 0.296E+01 -.117E-04 0.226E-03 -.235E-03
-.275E+02 -.411E+02 -.181E+02 0.289E+02 0.432E+02 0.198E+02 -.132E+01 -.216E+01 -.187E+01 -.105E-03 0.288E-03 0.114E-03
0.171E+02 0.743E+01 -.104E+02 -.191E+02 -.112E+02 0.128E+02 0.202E+01 0.386E+01 -.247E+01 0.142E-03 -.489E-04 0.103E-03
-----------------------------------------------------------------------------------------------
-.177E+01 -.116E+02 -.536E+01 -.107E-13 0.144E-12 0.107E-13 0.176E+01 0.116E+02 0.534E+01 -.213E-03 -.189E-02 0.310E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74120 2.31766 4.95821 -0.365634 -0.056260 0.196754
5.98417 4.62578 4.22475 -0.110540 -0.118687 0.056721
3.06803 3.48898 6.78187 0.023920 -0.206670 0.014510
3.52401 5.46885 5.03161 -0.213465 -0.011239 0.339137
3.33316 2.17770 5.81362 0.231787 0.035115 -0.238088
6.15497 3.01588 4.51697 0.108846 0.020038 -0.016418
2.90587 5.10204 6.53242 0.166271 0.244144 -0.424325
4.95650 5.90158 4.34965 0.163333 0.139023 -0.168838
3.44586 0.98055 6.68291 -0.040550 0.079616 0.046955
2.21414 2.07882 4.82755 0.086782 -0.063001 0.066664
6.61302 2.35181 3.26360 -0.008612 0.040931 0.076902
7.13666 2.87886 5.62804 0.028293 -0.064203 -0.018017
1.47623 5.50386 6.50790 -0.016818 -0.053321 0.056043
3.68059 5.80117 7.59458 -0.030140 0.031203 -0.001162
3.44216 9.15327 5.01794 -0.036920 -0.122534 0.022906
4.69975 6.37855 2.95809 -0.051965 0.051693 0.180727
5.58548 6.92818 5.23203 0.043159 -0.008025 -0.113776
3.13905 8.57163 5.38883 0.022254 0.062178 -0.076697
-----------------------------------------------------------------------------------
total drift: -0.007453 0.002497 -0.010774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2738260801 eV
energy without entropy= -91.2867960527 energy(sigma->0) = -91.27814940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.978 0.004 4.215
2 1.237 2.973 0.005 4.215
3 1.240 2.965 0.006 4.211
4 1.239 2.962 0.005 4.206
5 0.672 0.947 0.298 1.917
6 0.671 0.954 0.309 1.934
7 0.675 0.956 0.298 1.929
8 0.674 0.955 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
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 0.152
15 0.156 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
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): 151.097
User time (sec): 149.966
System time (sec): 1.132
Elapsed time (sec): 151.357
Maximum memory used (kb): 888108.
Average memory used (kb): N/A
Minor page faults: 142284
Major page faults: 0
Voluntary context switches: 3278