./iterations/neb0_image03_iter98_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 01:02:58
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 0.467 0.236 0.484- 5 1.64 6 1.64
2 0.527 0.480 0.386- 6 1.64 8 1.65
3 0.326 0.365 0.675- 5 1.64 7 1.64
4 0.319 0.613 0.587- 18 0.98 7 1.65
5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.271 0.515 0.712- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.535 0.645 0.383- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.329 0.113 0.657- 5 1.49
10 0.213 0.239 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.48
12 0.683 0.355 0.547- 6 1.49
13 0.121 0.514 0.723- 7 1.49
14 0.335 0.557 0.839- 7 1.49
15 0.400 0.704 0.360- 8 1.49
16 0.622 0.686 0.269- 8 1.50
17 0.593 0.696 0.510- 8 1.49
18 0.300 0.710 0.590- 4 0.98
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)
0.467004370 0.236017530 0.484399220
0.526519540 0.479671120 0.386050760
0.325878270 0.365465890 0.674653800
0.318529170 0.613241000 0.587421350
0.329402560 0.236385730 0.573771720
0.587805310 0.335861580 0.434473570
0.270501550 0.515445080 0.711738330
0.534503210 0.644516330 0.383182060
0.329228920 0.113247740 0.657419320
0.212737950 0.239008510 0.480811400
0.653889860 0.271174360 0.318916830
0.682877540 0.354982000 0.547265350
0.121423540 0.514368400 0.722882260
0.335097020 0.557401730 0.839311680
0.399693970 0.704032200 0.360157890
0.621540830 0.685773580 0.268627300
0.593099610 0.696398410 0.510419330
0.300352900 0.709526790 0.589555810
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)
0.46700437 0.23601753 0.48439922
0.52651954 0.47967112 0.38605076
0.32587827 0.36546589 0.67465380
0.31852917 0.61324100 0.58742135
0.32940256 0.23638573 0.57377172
0.58780531 0.33586158 0.43447357
0.27050155 0.51544508 0.71173833
0.53450321 0.64451633 0.38318206
0.32922892 0.11324774 0.65741932
0.21273795 0.23900851 0.48081140
0.65388986 0.27117436 0.31891683
0.68287754 0.35498200 0.54726535
0.12142354 0.51436840 0.72288226
0.33509702 0.55740173 0.83931168
0.39969397 0.70403220 0.36015789
0.62154083 0.68577358 0.26862730
0.59309961 0.69639841 0.51041933
0.30035290 0.70952679 0.58955581
position of ions in cartesian coordinates (Angst):
4.67004370 2.36017530 4.84399220
5.26519540 4.79671120 3.86050760
3.25878270 3.65465890 6.74653800
3.18529170 6.13241000 5.87421350
3.29402560 2.36385730 5.73771720
5.87805310 3.35861580 4.34473570
2.70501550 5.15445080 7.11738330
5.34503210 6.44516330 3.83182060
3.29228920 1.13247740 6.57419320
2.12737950 2.39008510 4.80811400
6.53889860 2.71174360 3.18916830
6.82877540 3.54982000 5.47265350
1.21423540 5.14368400 7.22882260
3.35097020 5.57401730 8.39311680
3.99693970 7.04032200 3.60157890
6.21540830 6.85773580 2.68627300
5.93099610 6.96398410 5.10419330
3.00352900 7.09526790 5.89555810
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4067 (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) : 0.3668414E+03 (-0.1431746E+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 = 965.93984535
-Hartree energ DENC = -2760.33007636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95274778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00320341
eigenvalues EBANDS = -271.44276388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.84136747 eV
energy without entropy = 366.84457088 energy(sigma->0) = 366.84243527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3637425E+03 (-0.3504158E+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 = 965.93984535
-Hartree energ DENC = -2760.33007636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95274778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144963
eigenvalues EBANDS = -635.18989223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.09889216 eV
energy without entropy = 3.09744253 energy(sigma->0) = 3.09840895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9862626E+02 (-0.9830562E+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 = 965.93984535
-Hartree energ DENC = -2760.33007636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95274778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486355
eigenvalues EBANDS = -733.83956414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52736583 eV
energy without entropy = -95.55222938 energy(sigma->0) = -95.53565368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4601143E+01 (-0.4591425E+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 = 965.93984535
-Hartree energ DENC = -2760.33007636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95274778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03113933
eigenvalues EBANDS = -738.44698292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12850883 eV
energy without entropy = -100.15964816 energy(sigma->0) = -100.13888860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9114592E-01 (-0.9110898E-01)
number of electron 49.9999865 magnetization
augmentation part 2.6697344 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27307E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2760.33007636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95274778
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03069091
eigenvalues EBANDS = -738.53768042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21965474 eV
energy without entropy = -100.25034566 energy(sigma->0) = -100.22988505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8563271E+01 (-0.3057526E+01)
number of electron 49.9999891 magnetization
augmentation part 2.1106227 magnetization
Broyden mixing:
rms(total) = 0.11618E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2863.30596822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64020411
PAW double counting = 3104.43210205 -3042.84260583
entropy T*S EENTRO = 0.02621587
eigenvalues EBANDS = -632.18132807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65638354 eV
energy without entropy = -91.68259941 energy(sigma->0) = -91.66512216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8456043E+00 (-0.1808217E+00)
number of electron 49.9999894 magnetization
augmentation part 2.0242513 magnetization
Broyden mixing:
rms(total) = 0.48216E+00 rms(broyden)= 0.48209E+00
rms(prec ) = 0.59186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
1.1375 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2890.16052608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74224515
PAW double counting = 4725.47060996 -4663.99877487
entropy T*S EENTRO = 0.02591947
eigenvalues EBANDS = -606.46524946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81077927 eV
energy without entropy = -90.83669874 energy(sigma->0) = -90.81941909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4020903E+00 (-0.5685415E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0468684 magnetization
Broyden mixing:
rms(total) = 0.16625E+00 rms(broyden)= 0.16623E+00
rms(prec ) = 0.23218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.1856 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2905.75189656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99663299
PAW double counting = 5445.60589747 -5384.13964049
entropy T*S EENTRO = 0.02582594
eigenvalues EBANDS = -591.72050484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40868894 eV
energy without entropy = -90.43451488 energy(sigma->0) = -90.41729758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9426657E-01 (-0.1331661E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0508220 magnetization
Broyden mixing:
rms(total) = 0.45324E-01 rms(broyden)= 0.45299E-01
rms(prec ) = 0.93158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
2.3023 1.0684 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2921.69432639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99573071
PAW double counting = 5744.53516584 -5683.12252906
entropy T*S EENTRO = 0.02485470
eigenvalues EBANDS = -576.62831471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31442236 eV
energy without entropy = -90.33927706 energy(sigma->0) = -90.32270726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8277413E-02 (-0.4001761E-02)
number of electron 49.9999894 magnetization
augmentation part 2.0417758 magnetization
Broyden mixing:
rms(total) = 0.33257E-01 rms(broyden)= 0.33241E-01
rms(prec ) = 0.63491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
2.0489 2.0489 0.8850 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2928.92041986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30157163
PAW double counting = 5774.18728913 -5712.78787494
entropy T*S EENTRO = 0.02497497
eigenvalues EBANDS = -569.68668243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30614495 eV
energy without entropy = -90.33111992 energy(sigma->0) = -90.31446994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2730401E-02 (-0.6240389E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0435438 magnetization
Broyden mixing:
rms(total) = 0.12478E-01 rms(broyden)= 0.12470E-01
rms(prec ) = 0.37867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.6015 2.3539 0.9470 0.9470 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2931.61212453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32462814
PAW double counting = 5735.37614928 -5673.94682161
entropy T*S EENTRO = 0.02587489
eigenvalues EBANDS = -567.05157806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30887535 eV
energy without entropy = -90.33475024 energy(sigma->0) = -90.31750031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2292819E-02 (-0.3929594E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0442661 magnetization
Broyden mixing:
rms(total) = 0.11300E-01 rms(broyden)= 0.11298E-01
rms(prec ) = 0.24700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
3.0194 2.6364 1.2101 1.2101 0.9982 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2934.98883188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41777945
PAW double counting = 5727.82926990 -5666.38701808
entropy T*S EENTRO = 0.02571718
eigenvalues EBANDS = -563.78308129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31116817 eV
energy without entropy = -90.33688535 energy(sigma->0) = -90.31974056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4942678E-02 (-0.2750275E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0443204 magnetization
Broyden mixing:
rms(total) = 0.84122E-02 rms(broyden)= 0.84055E-02
rms(prec ) = 0.14459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
3.5313 2.4914 2.2090 0.9086 1.0899 1.0899 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2936.96777495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42886944
PAW double counting = 5710.86331290 -5649.41159267
entropy T*S EENTRO = 0.02534288
eigenvalues EBANDS = -561.82926500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31611085 eV
energy without entropy = -90.34145373 energy(sigma->0) = -90.32455847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3519224E-02 (-0.7498279E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0430910 magnetization
Broyden mixing:
rms(total) = 0.49423E-02 rms(broyden)= 0.49412E-02
rms(prec ) = 0.83635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
4.6641 2.6236 2.2924 1.1724 1.1724 1.1002 0.9291 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2937.97958266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45870751
PAW double counting = 5722.81408421 -5661.36481851
entropy T*S EENTRO = 0.02550575
eigenvalues EBANDS = -560.84852291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31963007 eV
energy without entropy = -90.34513582 energy(sigma->0) = -90.32813199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2379730E-02 (-0.6482735E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0433725 magnetization
Broyden mixing:
rms(total) = 0.29736E-02 rms(broyden)= 0.29694E-02
rms(prec ) = 0.50969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
5.3719 2.5936 2.3620 1.3489 0.9911 0.9911 1.1450 1.1450 1.0321 1.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.21569933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45121613
PAW double counting = 5716.75562258 -5655.30498256
entropy T*S EENTRO = 0.02561060
eigenvalues EBANDS = -560.60877376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32200980 eV
energy without entropy = -90.34762040 energy(sigma->0) = -90.33054667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1331342E-02 (-0.1308025E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0435481 magnetization
Broyden mixing:
rms(total) = 0.12684E-02 rms(broyden)= 0.12680E-02
rms(prec ) = 0.26324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9391
6.1674 3.1949 2.4998 1.9797 1.0386 1.0386 1.1964 1.1964 1.0749 0.9319
1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.20816179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44510358
PAW double counting = 5717.81189737 -5656.36117929
entropy T*S EENTRO = 0.02556171
eigenvalues EBANDS = -560.61155926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32334114 eV
energy without entropy = -90.34890285 energy(sigma->0) = -90.33186171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9745772E-03 (-0.1384957E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0435242 magnetization
Broyden mixing:
rms(total) = 0.95560E-03 rms(broyden)= 0.95492E-03
rms(prec ) = 0.14503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
6.6960 3.2771 2.4035 2.4035 1.0412 1.0412 1.3305 0.9288 1.0457 1.0457
1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.23942075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44123479
PAW double counting = 5718.38797176 -5656.93720264
entropy T*S EENTRO = 0.02557658
eigenvalues EBANDS = -560.57747200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32431572 eV
energy without entropy = -90.34989230 energy(sigma->0) = -90.33284125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2676047E-03 (-0.2194361E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0435308 magnetization
Broyden mixing:
rms(total) = 0.49843E-03 rms(broyden)= 0.49835E-03
rms(prec ) = 0.75891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0374
7.3729 3.8895 2.5152 2.5152 1.6340 1.0440 1.0440 1.2071 1.2071 1.2092
0.9503 0.9503 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.21426085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43956966
PAW double counting = 5717.74167212 -5656.29059501
entropy T*S EENTRO = 0.02556400
eigenvalues EBANDS = -560.60152979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32458333 eV
energy without entropy = -90.35014732 energy(sigma->0) = -90.33310466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1107099E-03 (-0.2262344E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0435488 magnetization
Broyden mixing:
rms(total) = 0.64388E-03 rms(broyden)= 0.64343E-03
rms(prec ) = 0.84622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
7.3646 3.9200 2.4927 2.4927 1.5894 1.0380 1.0380 1.1993 1.1993 1.2167
0.9326 0.8730 0.8730 0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.21096176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43971299
PAW double counting = 5717.78530339 -5656.33411328
entropy T*S EENTRO = 0.02557534
eigenvalues EBANDS = -560.60520727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32469404 eV
energy without entropy = -90.35026938 energy(sigma->0) = -90.33321915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1123903E-04 (-0.3057779E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0435271 magnetization
Broyden mixing:
rms(total) = 0.49990E-03 rms(broyden)= 0.49986E-03
rms(prec ) = 0.65895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0039
7.7131 4.4134 2.7497 2.3657 2.1526 1.2119 1.2119 1.0377 1.0377 1.1411
1.1411 1.0665 0.9718 0.9718 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.21840064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44027465
PAW double counting = 5717.95608047 -5656.50503225
entropy T*S EENTRO = 0.02558062
eigenvalues EBANDS = -560.59820466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32470527 eV
energy without entropy = -90.35028589 energy(sigma->0) = -90.33323215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4207525E-04 (-0.1152270E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0434502 magnetization
Broyden mixing:
rms(total) = 0.32996E-03 rms(broyden)= 0.32946E-03
rms(prec ) = 0.42949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.7819 4.5651 2.7514 2.4407 1.9953 1.4825 1.0358 1.0358 1.1759 1.1759
1.0109 0.9476 0.9763 0.9763 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.21928931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44075486
PAW double counting = 5718.17652391 -5656.72564537
entropy T*S EENTRO = 0.02557744
eigenvalues EBANDS = -560.59766543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32474735 eV
energy without entropy = -90.35032479 energy(sigma->0) = -90.33327316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8216333E-05 (-0.2316001E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0434502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.93984535
-Hartree energ DENC = -2938.21351032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44036319
PAW double counting = 5717.97777964 -5656.52677092
entropy T*S EENTRO = 0.02557329
eigenvalues EBANDS = -560.60318699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32475557 eV
energy without entropy = -90.35032886 energy(sigma->0) = -90.33328000
--------------------------------------------------------------------------------------------------------
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 -79.6450 2 -79.5411 3 -79.7121 4 -79.6767 5 -93.1331
6 -93.0250 7 -93.0238 8 -92.5700 9 -39.7039 10 -39.6735
11 -39.6077 12 -39.6118 13 -39.5171 14 -39.5132 15 -39.4925
16 -39.3771 17 -39.5349 18 -43.9605
E-fermi : -5.7042 XC(G=0): -2.6398 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2588 2.00000
2 -23.9588 2.00000
3 -23.6141 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.751 20.554 0.060 0.024 -0.011 -0.075 -0.031 0.014
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0.009 -0.011 -0.040 0.063 -10.327 0.054 -0.084 12.764
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total augmentation occupancy for first ion, spin component: 1
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-0.012 -0.006 0.056 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -92.07028 1147.70499 -89.69696 -53.68683 -87.51755 -657.89332
Hartree 697.40395 1517.06802 723.73926 -37.77765 -54.65033 -471.70500
E(xc) -204.42744 -203.26022 -204.45413 -0.05218 -0.08054 -0.41080
Local -1199.20867 -3200.47965 -1230.34629 86.93889 139.85394 1116.02532
n-local 16.34441 16.36451 16.42384 -0.35231 -0.20664 0.24906
augment 8.12974 5.54371 8.15869 0.30748 0.12176 0.51393
Kinetic 763.35680 705.88413 766.14388 4.91972 2.47411 12.60225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9384481 -3.6414582 -2.4986503 0.2971138 -0.0052475 -0.6185535
in kB -4.7079150 -5.8342618 -4.0032808 0.4760290 -0.0084074 -0.9910324
external PRESSURE = -4.8484859 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.192E+03 0.606E+02 0.490E+02 -.211E+03 -.685E+02 -.357E+01 0.192E+02 0.782E+01 0.224E-03 -.199E-03 -.908E-04
-.372E+02 -.396E+02 0.135E+03 0.234E+02 0.359E+02 -.145E+03 0.138E+02 0.369E+01 0.922E+01 -.122E-03 -.570E-04 -.399E-03
0.374E+02 0.668E+02 -.160E+03 -.268E+02 -.710E+02 0.173E+03 -.106E+02 0.427E+01 -.128E+02 -.708E-04 -.257E-03 -.133E-03
0.473E+02 -.134E+03 0.286E+02 -.310E+02 0.114E+03 -.537E+02 -.164E+02 0.203E+02 0.250E+02 0.175E-03 0.409E-03 0.139E-03
0.113E+03 0.142E+03 -.764E+01 -.115E+03 -.144E+03 0.724E+01 0.239E+01 0.212E+01 0.382E+00 -.562E-03 -.352E-03 0.162E-03
-.167E+03 0.605E+02 0.353E+02 0.171E+03 -.610E+02 -.354E+02 -.386E+01 0.594E+00 0.659E-01 0.230E-03 0.135E-02 -.704E-03
0.101E+03 -.567E+02 -.148E+03 -.103E+03 0.587E+02 0.151E+03 0.171E+01 -.207E+01 -.236E+01 -.807E-04 0.210E-03 0.451E-05
-.466E+02 -.145E+03 0.547E+02 0.475E+02 0.149E+03 -.553E+02 -.852E+00 -.400E+01 0.494E+00 0.373E-05 -.111E-02 -.356E-05
0.927E+01 0.430E+02 -.265E+02 -.926E+01 -.456E+02 0.283E+02 -.643E-02 0.260E+01 -.179E+01 -.431E-04 -.902E-04 -.197E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.244E+01 -.518E-01 0.197E+01 -.610E-04 -.530E-04 0.602E-05
-.326E+02 0.242E+02 0.374E+02 0.340E+02 -.257E+02 -.400E+02 -.144E+01 0.140E+01 0.253E+01 0.576E-04 -.324E-04 -.359E-04
-.454E+02 0.245E+01 -.285E+02 0.475E+02 -.200E+01 0.309E+02 -.201E+01 -.388E+00 -.240E+01 0.547E-04 0.737E-05 -.430E-04
0.494E+02 -.564E+01 -.166E+02 -.525E+02 0.559E+01 0.168E+02 0.311E+01 0.212E-01 -.226E+00 -.390E-04 -.178E-04 0.146E-04
-.853E+01 -.173E+02 -.474E+02 0.987E+01 0.181E+02 0.501E+02 -.139E+01 -.883E+00 -.270E+01 0.134E-05 0.405E-04 0.225E-04
0.254E+02 -.306E+02 0.245E+02 -.281E+02 0.317E+02 -.250E+02 0.282E+01 -.121E+01 0.475E+00 0.681E-04 0.245E-04 0.279E-04
-.259E+02 -.221E+02 0.331E+02 0.277E+02 0.229E+02 -.354E+02 -.176E+01 -.853E+00 0.235E+01 0.204E-04 0.266E-04 -.801E-05
-.286E+02 -.291E+02 -.235E+02 0.298E+02 0.302E+02 0.261E+02 -.119E+01 -.106E+01 -.263E+01 -.388E-04 0.131E-04 -.443E-04
0.253E+02 -.102E+03 -.332E+01 -.266E+02 0.109E+03 0.331E+01 0.136E+01 -.788E+01 0.625E-01 0.477E-04 0.422E-04 0.105E-04
-----------------------------------------------------------------------------------------------
0.155E+02 -.358E+02 -.254E+02 0.533E-13 0.568E-13 0.524E-13 -.155E+02 0.358E+02 0.254E+02 -.134E-03 -.498E-04 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67004 2.36018 4.84399 0.014399 0.010963 -0.020127
5.26520 4.79671 3.86051 0.031648 0.014995 -0.013279
3.25878 3.65466 6.74654 -0.087238 0.090007 0.060993
3.18529 6.13241 5.87421 -0.088638 0.522834 -0.032783
3.29403 2.36386 5.73772 -0.015449 -0.049116 -0.021395
5.87805 3.35862 4.34474 -0.073344 0.062092 -0.034600
2.70502 5.15445 7.11738 -0.031328 -0.041801 0.128270
5.34503 6.44516 3.83182 -0.015377 0.068910 -0.081358
3.29229 1.13248 6.57419 0.001111 0.002277 -0.019674
2.12738 2.39009 4.80811 -0.004554 0.021291 0.039381
6.53890 2.71174 3.18917 0.032300 -0.086668 -0.080936
6.82878 3.54982 5.47265 0.046038 0.069213 0.054358
1.21424 5.14368 7.22882 0.069615 -0.028932 0.014868
3.35097 5.57402 8.39312 -0.058068 -0.046914 0.004678
3.99694 7.04032 3.60158 0.079727 -0.051517 -0.056573
6.21541 6.85774 2.68627 0.048288 -0.037438 0.044356
5.93100 6.96398 5.10419 0.010371 0.012587 -0.033863
3.00353 7.09527 5.89556 0.040500 -0.532785 0.047683
-----------------------------------------------------------------------------------
total drift: 0.029524 -0.021688 0.022503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3247555661 eV
energy without entropy= -90.3503288580 energy(sigma->0) = -90.33328000
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.233 2.976 0.005 4.213
3 1.234 2.980 0.005 4.218
4 1.244 2.949 0.010 4.202
5 0.671 0.958 0.309 1.938
6 0.671 0.961 0.310 1.942
7 0.673 0.960 0.301 1.933
8 0.685 0.971 0.203 1.859
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.715
User time (sec): 157.907
System time (sec): 0.808
Elapsed time (sec): 158.918
Maximum memory used (kb): 883548.
Average memory used (kb): N/A
Minor page faults: 155312
Major page faults: 0
Voluntary context switches: 2506