iterations/neb0_image03_iter264_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 08:49:36
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 0.458 0.267 0.487- 6 1.64 5 1.64
2 0.540 0.494 0.369- 6 1.63 8 1.65
3 0.304 0.356 0.692- 5 1.64 7 1.65
4 0.305 0.623 0.632- 18 0.98 7 1.65
5 0.324 0.241 0.578- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.587 0.350 0.430- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.252 0.507 0.737- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.565 0.657 0.365- 17 1.48 15 1.49 16 1.49 2 1.65
9 0.342 0.111 0.650- 5 1.49
10 0.205 0.238 0.488- 5 1.50
11 0.645 0.269 0.320- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.103 0.502 0.747- 7 1.50
14 0.317 0.541 0.866- 7 1.48
15 0.434 0.722 0.340- 8 1.49
16 0.658 0.689 0.253- 8 1.49
17 0.624 0.704 0.492- 8 1.48
18 0.264 0.629 0.543- 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)
0.457781690 0.267246440 0.486773690
0.539923690 0.493782270 0.369095990
0.303552260 0.356419090 0.692130380
0.304582510 0.623423950 0.632337950
0.324329450 0.240830340 0.578121720
0.587283460 0.349696040 0.429894350
0.252245440 0.506593140 0.737020230
0.565042810 0.656548000 0.364659470
0.341783960 0.111371970 0.649539090
0.205016040 0.238391280 0.487781490
0.645154940 0.268946330 0.319942420
0.682594240 0.371815420 0.541622860
0.103061830 0.502132190 0.747330530
0.317299990 0.540781620 0.865842730
0.433744790 0.721796600 0.340056220
0.658263550 0.689319810 0.253433500
0.624423150 0.704246230 0.492072920
0.264002330 0.629177320 0.543402060
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)
0.45778169 0.26724644 0.48677369
0.53992369 0.49378227 0.36909599
0.30355226 0.35641909 0.69213038
0.30458251 0.62342395 0.63233795
0.32432945 0.24083034 0.57812172
0.58728346 0.34969604 0.42989435
0.25224544 0.50659314 0.73702023
0.56504281 0.65654800 0.36465947
0.34178396 0.11137197 0.64953909
0.20501604 0.23839128 0.48778149
0.64515494 0.26894633 0.31994242
0.68259424 0.37181542 0.54162286
0.10306183 0.50213219 0.74733053
0.31729999 0.54078162 0.86584273
0.43374479 0.72179660 0.34005622
0.65826355 0.68931981 0.25343350
0.62442315 0.70424623 0.49207292
0.26400233 0.62917732 0.54340206
position of ions in cartesian coordinates (Angst):
4.57781690 2.67246440 4.86773690
5.39923690 4.93782270 3.69095990
3.03552260 3.56419090 6.92130380
3.04582510 6.23423950 6.32337950
3.24329450 2.40830340 5.78121720
5.87283460 3.49696040 4.29894350
2.52245440 5.06593140 7.37020230
5.65042810 6.56548000 3.64659470
3.41783960 1.11371970 6.49539090
2.05016040 2.38391280 4.87781490
6.45154940 2.68946330 3.19942420
6.82594240 3.71815420 5.41622860
1.03061830 5.02132190 7.47330530
3.17299990 5.40781620 8.65842730
4.33744790 7.21796600 3.40056220
6.58263550 6.89319810 2.53433500
6.24423150 7.04246230 4.92072920
2.64002330 6.29177320 5.43402060
--------------------------------------------------------------------------------------------------------
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 1334
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) : 0.3632650E+03 (-0.1432400E+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 = 842.88916459
-Hartree energ DENC = -2637.36869519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79210098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00636294
eigenvalues EBANDS = -274.77880023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.26495108 eV
energy without entropy = 363.25858814 energy(sigma->0) = 363.26283010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3618232E+03 (-0.3505091E+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 = 842.88916459
-Hartree energ DENC = -2637.36869519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79210098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145101
eigenvalues EBANDS = -636.59704803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.44179135 eV
energy without entropy = 1.44034034 energy(sigma->0) = 1.44130768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9736156E+02 (-0.9704927E+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 = 842.88916459
-Hartree energ DENC = -2637.36869519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79210098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02060000
eigenvalues EBANDS = -733.97776031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91977194 eV
energy without entropy = -95.94037194 energy(sigma->0) = -95.92663861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4400189E+01 (-0.4390039E+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 = 842.88916459
-Hartree energ DENC = -2637.36869519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79210098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02480648
eigenvalues EBANDS = -738.38215619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31996134 eV
energy without entropy = -100.34476782 energy(sigma->0) = -100.32823017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8697388E-01 (-0.8694720E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6744977 magnetization
Broyden mixing:
rms(total) = 0.22283E+01 rms(broyden)= 0.22272E+01
rms(prec ) = 0.27408E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2637.36869519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79210098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02447719
eigenvalues EBANDS = -738.46880078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40693522 eV
energy without entropy = -100.43141241 energy(sigma->0) = -100.41509428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8681094E+01 (-0.3133352E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1108446 magnetization
Broyden mixing:
rms(total) = 0.11736E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.13082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2741.02717627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57500040
PAW double counting = 3111.97432053 -3050.39737583
entropy T*S EENTRO = 0.02533215
eigenvalues EBANDS = -631.40025769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72584093 eV
energy without entropy = -91.75117308 energy(sigma->0) = -91.73428498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8450661E+00 (-0.1798768E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0247279 magnetization
Broyden mixing:
rms(total) = 0.48518E+00 rms(broyden)= 0.48512E+00
rms(prec ) = 0.59318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1312 1.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2767.37083297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67443971
PAW double counting = 4744.35453019 -4682.89002470
entropy T*S EENTRO = 0.02460296
eigenvalues EBANDS = -606.19780584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88077487 eV
energy without entropy = -90.90537783 energy(sigma->0) = -90.88897585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3936439E+00 (-0.5635171E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0466650 magnetization
Broyden mixing:
rms(total) = 0.16995E+00 rms(broyden)= 0.16994E+00
rms(prec ) = 0.23236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2006 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2782.70475460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93511261
PAW double counting = 5465.26707819 -5403.80761908
entropy T*S EENTRO = 0.02367023
eigenvalues EBANDS = -591.72493414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48713101 eV
energy without entropy = -90.51080124 energy(sigma->0) = -90.49502108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9106759E-01 (-0.1376166E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0503371 magnetization
Broyden mixing:
rms(total) = 0.44275E-01 rms(broyden)= 0.44252E-01
rms(prec ) = 0.88655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.3559 1.1085 1.1085 1.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2798.85141473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97256176
PAW double counting = 5776.45345214 -5715.04854967
entropy T*S EENTRO = 0.02349332
eigenvalues EBANDS = -576.46992202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39606342 eV
energy without entropy = -90.41955674 energy(sigma->0) = -90.40389452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6240710E-02 (-0.4798472E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0394912 magnetization
Broyden mixing:
rms(total) = 0.33630E-01 rms(broyden)= 0.33613E-01
rms(prec ) = 0.57992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.1725 2.1725 0.8921 1.1040 1.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2807.38722272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33437394
PAW double counting = 5810.72060374 -5749.32909618
entropy T*S EENTRO = 0.02316552
eigenvalues EBANDS = -568.27596279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38982271 eV
energy without entropy = -90.41298822 energy(sigma->0) = -90.39754454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3539941E-02 (-0.6607924E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0417787 magnetization
Broyden mixing:
rms(total) = 0.14001E-01 rms(broyden)= 0.13999E-01
rms(prec ) = 0.35427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.6557 2.0773 1.0538 1.0538 1.1710 1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2808.30242515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28910388
PAW double counting = 5763.54268293 -5702.12018333
entropy T*S EENTRO = 0.02305382
eigenvalues EBANDS = -567.34991057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39336265 eV
energy without entropy = -90.41641647 energy(sigma->0) = -90.40104725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3909270E-02 (-0.7437318E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0456058 magnetization
Broyden mixing:
rms(total) = 0.13199E-01 rms(broyden)= 0.13189E-01
rms(prec ) = 0.24529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
2.7191 2.7191 1.1676 1.1676 0.9834 1.0647 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2811.06697313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36698110
PAW double counting = 5759.56452065 -5698.12727611
entropy T*S EENTRO = 0.02282613
eigenvalues EBANDS = -564.68166633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39727192 eV
energy without entropy = -90.42009805 energy(sigma->0) = -90.40488063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3891481E-02 (-0.1869694E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0443830 magnetization
Broyden mixing:
rms(total) = 0.87579E-02 rms(broyden)= 0.87560E-02
rms(prec ) = 0.15297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
3.5364 2.5532 2.0095 0.9162 1.0676 1.0676 1.0588 1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2812.25000666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35775190
PAW double counting = 5737.75919755 -5676.31666722
entropy T*S EENTRO = 0.02274446
eigenvalues EBANDS = -563.49849921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40116340 eV
energy without entropy = -90.42390786 energy(sigma->0) = -90.40874488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3069629E-02 (-0.1253097E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0429598 magnetization
Broyden mixing:
rms(total) = 0.63308E-02 rms(broyden)= 0.63288E-02
rms(prec ) = 0.96984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
4.2523 2.4740 2.4740 0.9823 0.9823 1.1511 1.1511 1.0293 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.62799713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39991223
PAW double counting = 5752.78266839 -5691.34151403
entropy T*S EENTRO = 0.02260343
eigenvalues EBANDS = -562.16422170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40423303 eV
energy without entropy = -90.42683646 energy(sigma->0) = -90.41176750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2298550E-02 (-0.4745810E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0426097 magnetization
Broyden mixing:
rms(total) = 0.35081E-02 rms(broyden)= 0.35069E-02
rms(prec ) = 0.56310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
5.4129 2.6241 2.4451 1.5491 1.0344 1.0344 1.0788 1.0788 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2814.09369692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41020404
PAW double counting = 5755.05940453 -5693.62024412
entropy T*S EENTRO = 0.02257134
eigenvalues EBANDS = -561.70908623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40653158 eV
energy without entropy = -90.42910292 energy(sigma->0) = -90.41405536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1353155E-02 (-0.4495471E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0440711 magnetization
Broyden mixing:
rms(total) = 0.29945E-02 rms(broyden)= 0.29921E-02
rms(prec ) = 0.42464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
5.7600 2.8786 2.5908 1.0367 1.0367 1.4680 1.4680 1.1494 1.1494 0.9439
0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.96200567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39196969
PAW double counting = 5749.10665754 -5687.66410610
entropy T*S EENTRO = 0.02257443
eigenvalues EBANDS = -561.82729041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40788473 eV
energy without entropy = -90.43045916 energy(sigma->0) = -90.41540954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.8484334E-03 (-0.1756915E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0435609 magnetization
Broyden mixing:
rms(total) = 0.10842E-02 rms(broyden)= 0.10827E-02
rms(prec ) = 0.16124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
6.4603 3.0267 2.3556 2.3556 1.0384 1.0384 1.3416 1.1341 1.1341 1.1280
0.8778 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2814.04969417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39356760
PAW double counting = 5752.34770814 -5690.90652098
entropy T*S EENTRO = 0.02256303
eigenvalues EBANDS = -561.74067256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40873316 eV
energy without entropy = -90.43129620 energy(sigma->0) = -90.41625418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2728442E-03 (-0.5503704E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0435091 magnetization
Broyden mixing:
rms(total) = 0.99997E-03 rms(broyden)= 0.99957E-03
rms(prec ) = 0.13422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
6.9458 3.5738 2.5376 2.2091 1.0416 1.0416 1.3862 1.1356 1.1356 1.0672
1.0672 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.99552732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39006170
PAW double counting = 5751.97304684 -5690.53145450
entropy T*S EENTRO = 0.02253786
eigenvalues EBANDS = -561.79198637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40900601 eV
energy without entropy = -90.43154387 energy(sigma->0) = -90.41651863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1004181E-03 (-0.9098192E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0435700 magnetization
Broyden mixing:
rms(total) = 0.46197E-03 rms(broyden)= 0.46189E-03
rms(prec ) = 0.66465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.3162 4.0415 2.5653 2.2332 1.5383 1.4203 1.4203 1.0499 1.0499 1.1198
1.1198 1.0088 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.98676627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38967440
PAW double counting = 5752.13958843 -5690.69781523
entropy T*S EENTRO = 0.02253965
eigenvalues EBANDS = -561.80064319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40910643 eV
energy without entropy = -90.43164608 energy(sigma->0) = -90.41661965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.8701589E-04 (-0.1893703E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0436838 magnetization
Broyden mixing:
rms(total) = 0.38190E-03 rms(broyden)= 0.38133E-03
rms(prec ) = 0.50596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.6004 4.6765 2.6564 2.6564 1.9543 1.4578 1.0533 1.0533 1.1206 1.1206
1.0953 1.0953 0.9559 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.96642040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38885097
PAW double counting = 5751.81190256 -5690.36997811
entropy T*S EENTRO = 0.02254833
eigenvalues EBANDS = -561.82041257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40919344 eV
energy without entropy = -90.43174177 energy(sigma->0) = -90.41670955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2970935E-04 (-0.3325259E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0436629 magnetization
Broyden mixing:
rms(total) = 0.29157E-03 rms(broyden)= 0.29154E-03
rms(prec ) = 0.37121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.7416 4.7882 2.8247 2.4728 2.0284 1.6325 1.1271 1.1271 1.0721 1.0721
1.1115 1.1115 0.9467 0.9467 0.8805 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.96869348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38913834
PAW double counting = 5751.86662191 -5690.42486511
entropy T*S EENTRO = 0.02254447
eigenvalues EBANDS = -561.81828507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40922315 eV
energy without entropy = -90.43176762 energy(sigma->0) = -90.41673798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5141553E-05 (-0.1658271E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0436629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.88916459
-Hartree energ DENC = -2813.97348777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38938496
PAW double counting = 5751.99093385 -5690.54926934
entropy T*S EENTRO = 0.02253886
eigenvalues EBANDS = -561.81364464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40922829 eV
energy without entropy = -90.43176715 energy(sigma->0) = -90.41674125
--------------------------------------------------------------------------------------------------------
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 -79.6689 2 -79.6421 3 -79.6071 4 -79.6752 5 -93.0966
6 -93.0572 7 -92.9806 8 -92.7048 9 -39.5963 10 -39.6333
11 -39.6085 12 -39.6419 13 -39.5668 14 -39.5997 15 -39.7714
16 -39.6450 17 -39.6667 18 -43.9118
E-fermi : -5.7622 XC(G=0): -2.6716 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1878 2.00000
2 -23.9833 2.00000
3 -23.6321 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.028 -0.017 0.002 0.035 0.021 -0.002
-16.761 20.567 0.035 0.021 -0.002 -0.045 -0.027 0.003
-0.028 0.035 -10.241 0.024 -0.048 12.649 -0.033 0.064
-0.017 0.021 0.024 -10.253 0.067 -0.033 12.665 -0.089
0.002 -0.002 -0.048 0.067 -10.333 0.064 -0.089 12.772
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-0.002 0.003 0.064 -0.089 12.772 -0.086 0.120 -15.707
total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.066 -0.092 0.405 0.019 -0.026 0.075
------------------------ 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 -69.76749 873.73702 38.91750 48.86335 -109.44179 -597.86700
Hartree 701.08310 1336.32915 776.56386 18.55886 -57.57416 -444.36912
E(xc) -204.36073 -203.63112 -204.17337 0.09427 -0.13774 -0.22500
Local -1220.81349 -2771.74296 -1390.25377 -63.94626 160.46000 1037.41350
n-local 16.26599 15.96257 17.32691 0.03539 -0.21460 0.35160
augment 7.91580 7.06693 6.82523 -0.14048 0.31019 -0.08730
Kinetic 758.82094 732.36274 744.08220 -3.57483 6.52234 4.78692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3228218 -2.3826204 -3.1783860 -0.1096934 -0.0757653 0.0036043
in kB -5.3237498 -3.8173804 -5.0923380 -0.1757483 -0.1213894 0.0057747
external PRESSURE = -4.7444894 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.152E+03 0.566E+02 0.326E+02 -.163E+03 -.635E+02 -.897E+00 0.113E+02 0.691E+01 0.151E-03 -.520E-03 -.213E-03
-.211E+02 -.432E+02 0.126E+03 0.677E+01 0.398E+02 -.138E+03 0.143E+02 0.353E+01 0.114E+02 0.270E-03 0.388E-04 0.218E-04
0.452E+02 0.774E+02 -.146E+03 -.392E+02 -.834E+02 0.160E+03 -.598E+01 0.613E+01 -.142E+02 -.217E-03 -.302E-03 0.102E-04
0.431E+01 -.182E+03 -.208E+02 0.227E+02 0.203E+03 0.367E+02 -.272E+02 -.207E+02 -.164E+02 0.149E-03 0.875E-03 0.359E-05
0.938E+02 0.145E+03 0.542E+01 -.962E+02 -.148E+03 -.536E+01 0.239E+01 0.259E+01 -.462E-01 0.234E-03 -.806E-04 -.107E-03
-.156E+03 0.676E+02 0.274E+02 0.159E+03 -.684E+02 -.274E+02 -.385E+01 0.649E+00 -.104E-01 0.573E-04 -.845E-03 0.286E-03
0.955E+02 -.441E+02 -.137E+03 -.971E+02 0.456E+02 0.139E+03 0.164E+01 -.171E+01 -.213E+01 -.477E-04 0.152E-03 -.665E-04
-.461E+02 -.142E+03 0.423E+02 0.471E+02 0.146E+03 -.422E+02 -.976E+00 -.327E+01 -.140E+00 0.240E-04 0.749E-03 -.251E-04
0.287E+01 0.452E+02 -.218E+02 -.249E+01 -.480E+02 0.233E+02 -.377E+00 0.277E+01 -.154E+01 -.326E-04 -.104E-03 -.103E-04
0.433E+02 0.166E+02 0.271E+02 -.457E+02 -.166E+02 -.289E+02 0.247E+01 0.681E-01 0.187E+01 -.573E-04 -.428E-04 -.304E-04
-.295E+02 0.290E+02 0.351E+02 0.308E+02 -.308E+02 -.375E+02 -.124E+01 0.176E+01 0.240E+01 0.426E-04 -.103E-03 0.284E-04
-.434E+02 0.207E+01 -.286E+02 0.455E+02 -.159E+01 0.311E+02 -.202E+01 -.464E+00 -.240E+01 0.555E-04 -.583E-04 0.191E-05
0.483E+02 -.419E+01 -.157E+02 -.514E+02 0.414E+01 0.159E+02 0.310E+01 0.103E+00 -.239E+00 -.903E-04 0.178E-04 0.253E-04
-.877E+01 -.140E+02 -.468E+02 0.102E+02 0.147E+02 0.496E+02 -.143E+01 -.751E+00 -.280E+01 -.119E-04 0.652E-04 0.736E-04
0.247E+02 -.300E+02 0.180E+02 -.275E+02 0.315E+02 -.186E+02 0.274E+01 -.138E+01 0.536E+00 -.364E-04 0.115E-03 0.104E-04
-.271E+02 -.198E+02 0.310E+02 0.291E+02 0.205E+02 -.334E+02 -.196E+01 -.691E+00 0.233E+01 0.141E-04 0.905E-04 -.278E-04
-.250E+02 -.269E+02 -.243E+02 0.263E+02 0.279E+02 0.272E+02 -.125E+01 -.102E+01 -.271E+01 -.180E-04 0.876E-04 -.801E-06
0.479E+02 -.263E+02 0.814E+02 -.509E+02 0.270E+02 -.883E+02 0.317E+01 -.683E+00 0.735E+01 0.359E-04 0.814E-04 0.107E-03
-----------------------------------------------------------------------------------------------
0.174E+02 0.181E+01 0.983E+01 0.284E-13 0.284E-13 0.426E-13 -.174E+02 -.181E+01 -.983E+01 0.521E-03 0.217E-03 0.881E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57782 2.67246 4.86774 -0.111809 -0.030947 0.029804
5.39924 4.93782 3.69096 -0.031793 0.052921 -0.057425
3.03552 3.56419 6.92130 -0.019736 0.119766 0.043643
3.04583 6.23424 6.32338 -0.204467 0.081601 -0.435395
3.24329 2.40830 5.78122 -0.005185 -0.087222 0.012743
5.87283 3.49696 4.29894 -0.119321 -0.130639 0.043035
2.52245 5.06593 7.37020 0.038996 -0.150520 0.018119
5.65043 6.56548 3.64659 0.031146 -0.031877 -0.036437
3.41784 1.11372 6.49539 -0.002294 0.025594 -0.053409
2.05016 2.38391 4.87781 0.088518 0.006839 0.018142
6.45155 2.68946 3.19942 0.064509 -0.038511 -0.027213
6.82594 3.71815 5.41623 0.105161 0.014837 0.053452
1.03062 5.02132 7.47331 0.077632 0.049373 -0.054576
3.17300 5.40782 8.65843 -0.025016 -0.014950 0.001828
4.33745 7.21797 3.40056 -0.074987 0.063692 0.009677
6.58264 6.89320 2.53433 0.026278 0.027163 -0.091174
6.24423 7.04246 4.92073 0.017672 0.051483 0.125877
2.64002 6.29177 5.43402 0.144695 -0.008604 0.399307
-----------------------------------------------------------------------------------
total drift: 0.000362 0.003556 0.000613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4092282940 eV
energy without entropy= -90.4317671504 energy(sigma->0) = -90.41674125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.234 2.978 0.005 4.217
3 1.235 2.976 0.005 4.216
4 1.246 2.939 0.010 4.195
5 0.669 0.955 0.311 1.935
6 0.671 0.964 0.314 1.948
7 0.674 0.958 0.298 1.930
8 0.688 0.983 0.205 1.877
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 157.165
User time (sec): 156.289
System time (sec): 0.876
Elapsed time (sec): 157.304
Maximum memory used (kb): 889356.
Average memory used (kb): N/A
Minor page faults: 172968
Major page faults: 0
Voluntary context switches: 2128