iterations/neb0_image07_iter183_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 05:01:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.239 0.495- 6 1.64 5 1.64
2 0.599 0.464 0.420- 8 1.64 6 1.65
3 0.305 0.348 0.682- 7 1.65 5 1.65
4 0.353 0.544 0.506- 7 1.65 8 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.510 0.655- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.328- 6 1.49
12 0.712 0.284 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.48
14 0.369 0.584 0.758- 7 1.49
15 0.346 0.904 0.497- 18 0.75
16 0.463 0.645 0.303- 8 1.48
17 0.560 0.692 0.526- 8 1.49
18 0.317 0.845 0.533- 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)
0.471838990 0.238958890 0.494606600
0.598899720 0.464017890 0.419690040
0.304607610 0.348206950 0.681549940
0.353297490 0.543991600 0.505769070
0.332522490 0.221395080 0.579342390
0.615917440 0.303253100 0.451152060
0.290965780 0.510214520 0.654698880
0.496136890 0.590754160 0.436984980
0.345257920 0.100077390 0.663250940
0.221808300 0.212335090 0.479974350
0.664179810 0.236088990 0.327677680
0.712340940 0.284439910 0.562863900
0.147702520 0.549028050 0.655904750
0.368665250 0.583547550 0.758265680
0.346450640 0.904046000 0.497164040
0.462748650 0.645411910 0.303460200
0.559700800 0.691512810 0.525778600
0.317044750 0.845237940 0.532923720
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)
0.47183899 0.23895889 0.49460660
0.59889972 0.46401789 0.41969004
0.30460761 0.34820695 0.68154994
0.35329749 0.54399160 0.50576907
0.33252249 0.22139508 0.57934239
0.61591744 0.30325310 0.45115206
0.29096578 0.51021452 0.65469888
0.49613689 0.59075416 0.43698498
0.34525792 0.10007739 0.66325094
0.22180830 0.21233509 0.47997435
0.66417981 0.23608899 0.32767768
0.71234094 0.28443991 0.56286390
0.14770252 0.54902805 0.65590475
0.36866525 0.58354755 0.75826568
0.34645064 0.90404600 0.49716404
0.46274865 0.64541191 0.30346020
0.55970080 0.69151281 0.52577860
0.31704475 0.84523794 0.53292372
position of ions in cartesian coordinates (Angst):
4.71838990 2.38958890 4.94606600
5.98899720 4.64017890 4.19690040
3.04607610 3.48206950 6.81549940
3.53297490 5.43991600 5.05769070
3.32522490 2.21395080 5.79342390
6.15917440 3.03253100 4.51152060
2.90965780 5.10214520 6.54698880
4.96136890 5.90754160 4.36984980
3.45257920 1.00077390 6.63250940
2.21808300 2.12335090 4.79974350
6.64179810 2.36088990 3.27677680
7.12340940 2.84439910 5.62863900
1.47702520 5.49028050 6.55904750
3.68665250 5.83547550 7.58265680
3.46450640 9.04046000 4.97164040
4.62748650 6.45411910 3.03460200
5.59700800 6.91512810 5.25778600
3.17044750 8.45237940 5.32923720
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4062 (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) : 0.3714244E+03 (-0.1432387E+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 = 1108.95034458
-Hartree energ DENC = -2900.16047775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18334526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00000684
eigenvalues EBANDS = -270.27357503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.42444820 eV
energy without entropy = 371.42445505 energy(sigma->0) = 371.42445048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3681565E+03 (-0.3555251E+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 = 1108.95034458
-Hartree energ DENC = -2900.16047775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18334526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00716211
eigenvalues EBANDS = -638.43727148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26792071 eV
energy without entropy = 3.26075859 energy(sigma->0) = 3.26553333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9968251E+02 (-0.9936152E+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 = 1108.95034458
-Hartree energ DENC = -2900.16047775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18334526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01546078
eigenvalues EBANDS = -738.12808284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41459198 eV
energy without entropy = -96.43005276 energy(sigma->0) = -96.41974558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4659815E+01 (-0.4647784E+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 = 1108.95034458
-Hartree energ DENC = -2900.16047775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18334526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942239
eigenvalues EBANDS = -742.79185914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07440668 eV
energy without entropy = -101.09382907 energy(sigma->0) = -101.08088081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9552188E-01 (-0.9545692E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6899680 magnetization
Broyden mixing:
rms(total) = 0.22645E+01 rms(broyden)= 0.22636E+01
rms(prec ) = 0.27657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -2900.16047775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18334526
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01912298
eigenvalues EBANDS = -742.88708161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16992855 eV
energy without entropy = -101.18905153 energy(sigma->0) = -101.17630288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8595775E+01 (-0.3050428E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1242637 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3001.42154346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98363251
PAW double counting = 3152.15319361 -3090.52901814
entropy T*S EENTRO = 0.02199621
eigenvalues EBANDS = -638.36790964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57415313 eV
energy without entropy = -92.59614934 energy(sigma->0) = -92.58148520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8566738E+00 (-0.1729762E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0378410 magnetization
Broyden mixing:
rms(total) = 0.47881E+00 rms(broyden)= 0.47874E+00
rms(prec ) = 0.58235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1134 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3027.98322849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15937245
PAW double counting = 4868.13885397 -4806.63891936
entropy T*S EENTRO = 0.01924269
eigenvalues EBANDS = -612.99829639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71747936 eV
energy without entropy = -91.73672206 energy(sigma->0) = -91.72389359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3715477E+00 (-0.5280641E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0571554 magnetization
Broyden mixing:
rms(total) = 0.16347E+00 rms(broyden)= 0.16346E+00
rms(prec ) = 0.22227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.1998 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3043.51255380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44446549
PAW double counting = 5631.74510967 -5570.25556751
entropy T*S EENTRO = 0.01653050
eigenvalues EBANDS = -598.36941178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34593165 eV
energy without entropy = -91.36246215 energy(sigma->0) = -91.35144182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8145428E-01 (-0.1314516E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0595222 magnetization
Broyden mixing:
rms(total) = 0.42031E-01 rms(broyden)= 0.42010E-01
rms(prec ) = 0.84740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
2.4287 1.0991 1.0991 1.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3059.27638179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44317048
PAW double counting = 5933.48900817 -5872.05348363
entropy T*S EENTRO = 0.01599846
eigenvalues EBANDS = -583.46828483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26447736 eV
energy without entropy = -91.28047583 energy(sigma->0) = -91.26981018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8436373E-02 (-0.4208720E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0491758 magnetization
Broyden mixing:
rms(total) = 0.29426E-01 rms(broyden)= 0.29415E-01
rms(prec ) = 0.52631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
2.4928 2.4928 0.9585 1.1686 1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3068.94056086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81917007
PAW double counting = 5947.56326047 -5886.14159008
entropy T*S EENTRO = 0.01656606
eigenvalues EBANDS = -574.15838243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25604099 eV
energy without entropy = -91.27260705 energy(sigma->0) = -91.26156301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4249218E-02 (-0.1182075E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0558984 magnetization
Broyden mixing:
rms(total) = 0.13865E-01 rms(broyden)= 0.13858E-01
rms(prec ) = 0.29471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
2.7550 1.9385 1.7626 0.9650 1.1753 1.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3070.46554346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74003976
PAW double counting = 5869.29772537 -5807.83048569
entropy T*S EENTRO = 0.01675878
eigenvalues EBANDS = -572.60428073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26029021 eV
energy without entropy = -91.27704899 energy(sigma->0) = -91.26587647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2855875E-02 (-0.2514759E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0554806 magnetization
Broyden mixing:
rms(total) = 0.92962E-02 rms(broyden)= 0.92954E-02
rms(prec ) = 0.18640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
3.6375 2.5550 2.0392 1.1549 1.1549 0.9698 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3073.32623237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84066418
PAW double counting = 5889.43009049 -5827.96277472
entropy T*S EENTRO = 0.01664685
eigenvalues EBANDS = -569.84703629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26314608 eV
energy without entropy = -91.27979294 energy(sigma->0) = -91.26869503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3884388E-02 (-0.1473922E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0543918 magnetization
Broyden mixing:
rms(total) = 0.51629E-02 rms(broyden)= 0.51609E-02
rms(prec ) = 0.95443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
3.7578 2.4590 2.1327 0.9359 1.1398 1.1398 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.05714635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85066492
PAW double counting = 5883.04059111 -5821.56924610
entropy T*S EENTRO = 0.01666720
eigenvalues EBANDS = -568.13405703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26703047 eV
energy without entropy = -91.28369767 energy(sigma->0) = -91.27258620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2788358E-02 (-0.5638884E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0547957 magnetization
Broyden mixing:
rms(total) = 0.34542E-02 rms(broyden)= 0.34524E-02
rms(prec ) = 0.62661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
5.1158 2.4863 2.4863 1.2411 1.2411 0.9029 1.0514 1.1339 1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.44342223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85151352
PAW double counting = 5887.08445723 -5825.61390487
entropy T*S EENTRO = 0.01689051
eigenvalues EBANDS = -567.75084877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26981883 eV
energy without entropy = -91.28670933 energy(sigma->0) = -91.27544900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1838467E-02 (-0.3414544E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0536969 magnetization
Broyden mixing:
rms(total) = 0.32410E-02 rms(broyden)= 0.32396E-02
rms(prec ) = 0.47822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
5.7449 2.7101 2.2390 1.8444 1.1199 1.1199 0.9313 0.9313 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.89167405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86349366
PAW double counting = 5893.23825090 -5831.77154954
entropy T*S EENTRO = 0.01688942
eigenvalues EBANDS = -567.31256347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27165730 eV
energy without entropy = -91.28854672 energy(sigma->0) = -91.27728710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1037888E-02 (-0.1529069E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0539398 magnetization
Broyden mixing:
rms(total) = 0.13620E-02 rms(broyden)= 0.13610E-02
rms(prec ) = 0.23884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
6.8157 3.1320 2.5408 1.9872 1.1725 1.1725 1.2069 0.9627 0.9627 1.0352
1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.81353082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85317343
PAW double counting = 5889.21142582 -5827.74344790
entropy T*S EENTRO = 0.01681803
eigenvalues EBANDS = -567.38262952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27269518 eV
energy without entropy = -91.28951321 energy(sigma->0) = -91.27830119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.7872089E-03 (-0.9778809E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0543386 magnetization
Broyden mixing:
rms(total) = 0.12410E-02 rms(broyden)= 0.12406E-02
rms(prec ) = 0.16819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
6.9447 3.3192 2.3539 2.3539 1.0576 1.0576 1.4129 1.1356 1.1356 0.9256
1.0203 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.76096021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84892503
PAW double counting = 5888.02637991 -5826.55742812
entropy T*S EENTRO = 0.01680493
eigenvalues EBANDS = -567.43269970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27348239 eV
energy without entropy = -91.29028732 energy(sigma->0) = -91.27908404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2357104E-03 (-0.2469976E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0543473 magnetization
Broyden mixing:
rms(total) = 0.69988E-03 rms(broyden)= 0.69958E-03
rms(prec ) = 0.93300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0745
7.3841 4.0352 2.6003 2.6003 1.6894 1.0657 1.0657 1.1896 1.1896 1.2030
1.1117 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.73090907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84695517
PAW double counting = 5887.00035126 -5825.53102292
entropy T*S EENTRO = 0.01684170
eigenvalues EBANDS = -567.46143002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27371810 eV
energy without entropy = -91.29055980 energy(sigma->0) = -91.27933200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.1312043E-03 (-0.2083637E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0542175 magnetization
Broyden mixing:
rms(total) = 0.53002E-03 rms(broyden)= 0.52977E-03
rms(prec ) = 0.67716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.6218 4.3279 2.6546 2.3685 1.8949 1.0914 1.0914 1.1648 1.1648 1.0835
1.0835 0.9240 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.73899866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84806541
PAW double counting = 5887.81462906 -5826.34537866
entropy T*S EENTRO = 0.01683994
eigenvalues EBANDS = -567.45450216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27384931 eV
energy without entropy = -91.29068924 energy(sigma->0) = -91.27946262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9850557E-05 (-0.2879641E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0542175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.95034458
-Hartree energ DENC = -3075.74861209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84883674
PAW double counting = 5888.14970264 -5826.68063716
entropy T*S EENTRO = 0.01682713
eigenvalues EBANDS = -567.44547219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27385916 eV
energy without entropy = -91.29068628 energy(sigma->0) = -91.27946820
--------------------------------------------------------------------------------------------------------
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 -79.7323 2 -79.7303 3 -79.6847 4 -79.7382 5 -93.1315
6 -93.1752 7 -93.1661 8 -93.1459 9 -39.6798 10 -39.6394
11 -39.7027 12 -39.6726 13 -39.7612 14 -39.7589 15 -40.5810
16 -39.7280 17 -39.6791 18 -40.5810
E-fermi : -5.7417 XC(G=0): -2.5683 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3637 2.00000
2 -23.8373 2.00000
3 -23.7690 2.00000
4 -23.2613 2.00000
5 -14.2208 2.00000
6 -13.1157 2.00000
7 -12.9308 2.00000
8 -11.0171 2.00000
9 -10.3989 2.00000
10 -9.6291 2.00000
11 -9.3998 2.00000
12 -9.3245 2.00000
13 -9.2076 2.00000
14 -9.0587 2.00000
15 -8.7405 2.00000
16 -8.6351 2.00000
17 -8.1343 2.00000
18 -7.7136 2.00000
19 -7.5012 2.00000
20 -7.2283 2.00000
21 -6.9939 2.00000
22 -6.9184 2.00000
23 -6.2706 2.00119
24 -6.1401 2.01642
25 -5.8986 1.97190
26 0.2041 0.00000
27 0.3548 0.00000
28 0.5598 0.00000
29 0.5706 0.00000
30 0.6922 0.00000
31 1.1766 0.00000
32 1.3931 0.00000
33 1.5216 0.00000
34 1.5721 0.00000
35 1.7757 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3641 2.00000
2 -23.8378 2.00000
3 -23.7694 2.00000
4 -23.2618 2.00000
5 -14.2210 2.00000
6 -13.1161 2.00000
7 -12.9312 2.00000
8 -11.0176 2.00000
9 -10.3977 2.00000
10 -9.6304 2.00000
11 -9.3995 2.00000
12 -9.3264 2.00000
13 -9.2091 2.00000
14 -9.0588 2.00000
15 -8.7397 2.00000
16 -8.6361 2.00000
17 -8.1346 2.00000
18 -7.7148 2.00000
19 -7.5023 2.00000
20 -7.2282 2.00000
21 -6.9950 2.00000
22 -6.9191 2.00000
23 -6.2706 2.00119
24 -6.1398 2.01649
25 -5.9039 1.98556
26 0.3112 0.00000
27 0.3398 0.00000
28 0.4913 0.00000
29 0.7044 0.00000
30 0.7834 0.00000
31 0.9813 0.00000
32 1.2915 0.00000
33 1.5098 0.00000
34 1.5889 0.00000
35 1.7187 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3640 2.00000
2 -23.8378 2.00000
3 -23.7695 2.00000
4 -23.2618 2.00000
5 -14.2203 2.00000
6 -13.1178 2.00000
7 -12.9324 2.00000
8 -11.0173 2.00000
9 -10.3340 2.00000
10 -9.6817 2.00000
11 -9.5165 2.00000
12 -9.3618 2.00000
13 -9.2543 2.00000
14 -8.8410 2.00000
15 -8.7342 2.00000
16 -8.6340 2.00000
17 -8.1670 2.00000
18 -7.7138 2.00000
19 -7.5004 2.00000
20 -7.2236 2.00000
21 -7.0031 2.00000
22 -6.9266 2.00000
23 -6.2679 2.00126
24 -6.1402 2.01638
25 -5.9007 1.97749
26 0.2701 0.00000
27 0.3078 0.00000
28 0.4876 0.00000
29 0.5681 0.00000
30 0.9447 0.00000
31 0.9851 0.00000
32 1.3439 0.00000
33 1.6071 0.00000
34 1.7359 0.00000
35 1.8561 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3640 2.00000
2 -23.8379 2.00000
3 -23.7694 2.00000
4 -23.2619 2.00000
5 -14.2210 2.00000
6 -13.1161 2.00000
7 -12.9311 2.00000
8 -11.0177 2.00000
9 -10.3990 2.00000
10 -9.6296 2.00000
11 -9.4003 2.00000
12 -9.3251 2.00000
13 -9.2083 2.00000
14 -9.0593 2.00000
15 -8.7412 2.00000
16 -8.6348 2.00000
17 -8.1351 2.00000
18 -7.7144 2.00000
19 -7.5019 2.00000
20 -7.2293 2.00000
21 -6.9932 2.00000
22 -6.9193 2.00000
23 -6.2728 2.00112
24 -6.1401 2.01641
25 -5.9001 1.97594
26 0.2440 0.00000
27 0.4539 0.00000
28 0.5192 0.00000
29 0.6931 0.00000
30 0.6948 0.00000
31 0.8154 0.00000
32 1.3515 0.00000
33 1.4589 0.00000
34 1.7329 0.00000
35 1.7970 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3640 2.00000
2 -23.8379 2.00000
3 -23.7694 2.00000
4 -23.2618 2.00000
5 -14.2203 2.00000
6 -13.1179 2.00000
7 -12.9323 2.00000
8 -11.0171 2.00000
9 -10.3323 2.00000
10 -9.6818 2.00000
11 -9.5170 2.00000
12 -9.3626 2.00000
13 -9.2557 2.00000
14 -8.8402 2.00000
15 -8.7332 2.00000
16 -8.6346 2.00000
17 -8.1666 2.00000
18 -7.7140 2.00000
19 -7.5007 2.00000
20 -7.2229 2.00000
21 -7.0035 2.00000
22 -6.9263 2.00000
23 -6.2672 2.00129
24 -6.1395 2.01658
25 -5.9054 1.98908
26 0.2934 0.00000
27 0.3619 0.00000
28 0.4786 0.00000
29 0.6782 0.00000
30 0.9518 0.00000
31 1.0451 0.00000
32 1.3862 0.00000
33 1.4191 0.00000
34 1.5431 0.00000
35 1.6697 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3640 2.00000
2 -23.8377 2.00000
3 -23.7695 2.00000
4 -23.2618 2.00000
5 -14.2203 2.00000
6 -13.1178 2.00000
7 -12.9324 2.00000
8 -11.0171 2.00000
9 -10.3337 2.00000
10 -9.6817 2.00000
11 -9.5166 2.00000
12 -9.3617 2.00000
13 -9.2546 2.00000
14 -8.8410 2.00000
15 -8.7343 2.00000
16 -8.6334 2.00000
17 -8.1672 2.00000
18 -7.7138 2.00000
19 -7.5004 2.00000
20 -7.2237 2.00000
21 -7.0019 2.00000
22 -6.9264 2.00000
23 -6.2694 2.00122
24 -6.1396 2.01654
25 -5.9015 1.97944
26 0.2263 0.00000
27 0.3501 0.00000
28 0.5503 0.00000
29 0.6422 0.00000
30 0.9299 0.00000
31 1.1283 0.00000
32 1.2774 0.00000
33 1.4279 0.00000
34 1.4904 0.00000
35 1.7689 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3640 2.00000
2 -23.8379 2.00000
3 -23.7693 2.00000
4 -23.2619 2.00000
5 -14.2210 2.00000
6 -13.1161 2.00000
7 -12.9311 2.00000
8 -11.0177 2.00000
9 -10.3974 2.00000
10 -9.6306 2.00000
11 -9.3995 2.00000
12 -9.3264 2.00000
13 -9.2092 2.00000
14 -9.0591 2.00000
15 -8.7396 2.00000
16 -8.6354 2.00000
17 -8.1350 2.00000
18 -7.7145 2.00000
19 -7.5024 2.00000
20 -7.2283 2.00000
21 -6.9938 2.00000
22 -6.9189 2.00000
23 -6.2719 2.00115
24 -6.1390 2.01672
25 -5.9051 1.98859
26 0.2770 0.00000
27 0.4128 0.00000
28 0.5004 0.00000
29 0.7173 0.00000
30 0.9397 0.00000
31 0.9885 0.00000
32 1.2018 0.00000
33 1.3492 0.00000
34 1.6525 0.00000
35 1.6950 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3636 2.00000
2 -23.8374 2.00000
3 -23.7691 2.00000
4 -23.2615 2.00000
5 -14.2202 2.00000
6 -13.1177 2.00000
7 -12.9321 2.00000
8 -11.0167 2.00000
9 -10.3319 2.00000
10 -9.6815 2.00000
11 -9.5168 2.00000
12 -9.3621 2.00000
13 -9.2557 2.00000
14 -8.8397 2.00000
15 -8.7328 2.00000
16 -8.6337 2.00000
17 -8.1667 2.00000
18 -7.7134 2.00000
19 -7.5003 2.00000
20 -7.2220 2.00000
21 -7.0019 2.00000
22 -6.9254 2.00000
23 -6.2681 2.00126
24 -6.1381 2.01695
25 -5.9057 1.98984
26 0.2403 0.00000
27 0.3831 0.00000
28 0.5274 0.00000
29 0.6989 0.00000
30 1.0873 0.00000
31 1.1888 0.00000
32 1.3857 0.00000
33 1.4374 0.00000
34 1.5112 0.00000
35 1.6504 0.00000
--------------------------------------------------------------------------------------------------------
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
13.690 -16.775 -0.023 -0.020 -0.003 0.029 0.025 0.004
-16.775 20.584 0.029 0.025 0.004 -0.037 -0.032 -0.005
-0.023 0.029 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.020 0.025 0.013 -10.256 0.063 -0.017 12.670 -0.084
-0.003 0.004 -0.040 0.063 -10.364 0.053 -0.084 12.814
0.029 -0.037 12.655 -0.017 0.053 -15.551 0.023 -0.071
0.025 -0.032 -0.017 12.670 -0.084 0.023 -15.571 0.113
0.004 -0.005 0.053 -0.084 12.814 -0.071 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.082 0.069 0.010 0.033 0.028 0.004
0.584 0.140 0.074 0.065 0.010 0.015 0.013 0.002
0.082 0.074 2.254 -0.034 0.081 0.267 -0.019 0.054
0.069 0.065 -0.034 2.292 -0.121 -0.019 0.286 -0.085
0.010 0.010 0.081 -0.121 2.501 0.054 -0.085 0.431
0.033 0.015 0.267 -0.019 0.054 0.035 -0.006 0.015
0.028 0.013 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.054 -0.085 0.431 0.015 -0.024 0.083
------------------------ 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 342.43452 1114.27999 -347.76629 -62.36580 -132.52894 -710.54458
Hartree 992.94404 1596.37522 486.42641 -47.64901 -87.55814 -460.99930
E(xc) -204.47996 -204.10311 -204.86701 0.06882 -0.17048 -0.64118
Local -1910.05523 -3272.43767 -728.54396 112.08008 213.78113 1147.48134
n-local 15.07529 14.95204 15.53567 -1.30442 0.75378 0.94592
augment 7.36948 7.02498 7.85698 0.09456 0.08327 0.75609
Kinetic 746.20601 734.49467 760.90368 -0.76815 5.55558 23.02889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9728092 -1.8808329 -2.9214655 0.1560817 -0.0838028 0.0271983
in kB -4.7629676 -3.0134278 -4.6807057 0.2500705 -0.1342670 0.0435765
external PRESSURE = -4.1523670 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.173E+03 0.608E+02 0.320E+02 -.183E+03 -.690E+02 0.135E+01 0.935E+01 0.816E+01 -.395E-03 -.735E-03 -.842E-04
-.189E+03 -.688E+02 0.110E+03 0.205E+03 0.749E+02 -.120E+03 -.165E+02 -.622E+01 0.953E+01 -.530E-03 -.257E-04 -.938E-04
0.992E+02 0.622E+02 -.214E+03 -.102E+03 -.695E+02 0.238E+03 0.246E+01 0.724E+01 -.243E+02 0.242E-03 -.255E-03 0.112E-02
0.126E+03 -.119E+03 0.805E+02 -.142E+03 0.117E+03 -.962E+02 0.153E+02 0.209E+01 0.156E+02 0.110E-04 -.679E-04 0.503E-03
0.102E+03 0.151E+03 -.133E+02 -.105E+03 -.154E+03 0.132E+02 0.233E+01 0.288E+01 0.101E+00 0.719E-03 0.519E-03 0.279E-03
-.166E+03 0.929E+02 0.377E+02 0.168E+03 -.948E+02 -.376E+02 -.293E+01 0.192E+01 -.118E+00 -.101E-02 -.138E-02 0.347E-03
0.994E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.853E+00 -.203E+01 -.175E+01 0.682E-04 -.616E-03 0.584E-03
-.500E+02 -.163E+03 0.730E+02 0.505E+02 0.166E+03 -.735E+02 -.663E+00 -.342E+01 0.533E+00 -.705E-03 0.978E-03 0.184E-03
0.525E+01 0.424E+02 -.296E+02 -.501E+01 -.451E+02 0.315E+02 -.292E+00 0.265E+01 -.184E+01 0.167E-04 -.130E-03 0.512E-04
0.437E+02 0.194E+02 0.290E+02 -.460E+02 -.196E+02 -.311E+02 0.234E+01 0.187E+00 0.212E+01 0.235E-04 -.133E-04 0.117E-04
-.275E+02 0.268E+02 0.403E+02 0.285E+02 -.282E+02 -.429E+02 -.105E+01 0.144E+01 0.266E+01 0.136E-04 -.171E-03 -.207E-03
-.430E+02 0.143E+02 -.291E+02 0.451E+02 -.146E+02 0.315E+02 -.206E+01 0.415E+00 -.238E+01 0.865E-05 -.422E-04 0.170E-03
0.491E+02 -.202E+02 -.122E+02 -.522E+02 0.210E+02 0.122E+02 0.310E+01 -.836E+00 -.289E-01 0.673E-05 -.109E-05 0.159E-03
-.116E+02 -.298E+02 -.454E+02 0.132E+02 0.313E+02 0.477E+02 -.165E+01 -.157E+01 -.221E+01 -.906E-05 0.816E-04 0.455E-04
-.142E+01 -.152E+02 0.134E+02 0.344E+01 0.193E+02 -.159E+02 -.200E+01 -.399E+01 0.242E+01 0.133E-03 0.299E-04 0.556E-04
0.465E+01 -.284E+02 0.475E+02 -.536E+01 0.296E+02 -.505E+02 0.748E+00 -.119E+01 0.291E+01 -.568E-05 0.154E-03 -.115E-03
-.280E+02 -.411E+02 -.187E+02 0.294E+02 0.433E+02 0.206E+02 -.135E+01 -.216E+01 -.190E+01 -.143E-03 0.174E-03 0.910E-04
0.171E+02 0.474E+01 -.982E+01 -.192E+02 -.878E+01 0.123E+02 0.201E+01 0.397E+01 -.244E+01 0.122E-03 -.105E-05 0.107E-03
-----------------------------------------------------------------------------------------------
-.197E+01 -.107E+02 -.715E+01 0.249E-13 -.124E-12 -.480E-13 0.197E+01 0.107E+02 0.714E+01 -.144E-02 -.150E-02 0.320E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71839 2.38959 4.94607 0.004404 -0.098637 -0.016740
5.98900 4.64018 4.19690 0.019285 -0.110883 0.029926
3.04608 3.48207 6.81550 0.065010 -0.020519 -0.072086
3.53297 5.43992 5.05769 0.030334 0.111024 0.001477
3.32522 2.21395 5.79342 0.017217 -0.033244 0.002705
6.15917 3.03253 4.51152 -0.024528 0.045958 -0.010332
2.90966 5.10215 6.54699 0.016899 0.048328 -0.025928
4.96137 5.90754 4.36985 -0.146772 0.065545 0.058123
3.45258 1.00077 6.63251 -0.055065 -0.026032 0.058416
2.21808 2.12335 4.79974 0.003059 -0.041479 0.040537
6.64180 2.36089 3.27678 -0.051491 0.003883 -0.008988
7.12341 2.84440 5.62864 0.035885 0.057071 0.024480
1.47703 5.49028 6.55905 -0.027291 0.002473 -0.027359
3.68665 5.83548 7.58266 0.003631 -0.030506 0.060698
3.46451 9.04046 4.97164 0.029703 0.038094 -0.050088
4.62749 6.45412 3.03460 0.040313 0.014743 -0.076494
5.59701 6.91513 5.25779 0.090363 0.031822 -0.003402
3.17045 8.45238 5.32924 -0.050957 -0.057640 0.015056
-----------------------------------------------------------------------------------
total drift: -0.007011 0.023400 -0.000694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2738591584 eV
energy without entropy= -91.2906862842 energy(sigma->0) = -91.27946820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.222
2 1.236 2.973 0.005 4.214
3 1.241 2.960 0.006 4.207
4 1.239 2.965 0.005 4.209
5 0.673 0.955 0.305 1.933
6 0.671 0.955 0.308 1.934
7 0.676 0.961 0.301 1.938
8 0.675 0.958 0.304 1.936
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.72 1.24 26.14
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 150.315
User time (sec): 149.511
System time (sec): 0.804
Elapsed time (sec): 150.468
Maximum memory used (kb): 888248.
Average memory used (kb): N/A
Minor page faults: 163364
Major page faults: 0
Voluntary context switches: 2300