./iterations/neb0_image09_iter99_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 01:05:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.354 0.676- 7 1.65 5 1.65
4 0.369 0.584 0.539- 7 1.65 8 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.680- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.880 0.414- 18 0.76
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.76
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)
0.472121630 0.213708230 0.494732160
0.561128510 0.452205030 0.400918860
0.327986020 0.353931200 0.676136940
0.368855750 0.584066730 0.539134510
0.335490610 0.216239370 0.586144510
0.603132400 0.299416350 0.444916160
0.296608940 0.515368140 0.670048540
0.507038620 0.599166140 0.450773410
0.339528470 0.101717630 0.680428520
0.218191640 0.209809770 0.494539450
0.659083400 0.232386230 0.325038020
0.701985670 0.306050310 0.556413290
0.150236970 0.538106490 0.656505790
0.351386530 0.575491200 0.794573170
0.323280400 0.880310260 0.413984520
0.476475700 0.678796670 0.329669290
0.611722140 0.663685880 0.535024360
0.305832770 0.852062330 0.482076470
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)
0.47212163 0.21370823 0.49473216
0.56112851 0.45220503 0.40091886
0.32798602 0.35393120 0.67613694
0.36885575 0.58406673 0.53913451
0.33549061 0.21623937 0.58614451
0.60313240 0.29941635 0.44491616
0.29660894 0.51536814 0.67004854
0.50703862 0.59916614 0.45077341
0.33952847 0.10171763 0.68042852
0.21819164 0.20980977 0.49453945
0.65908340 0.23238623 0.32503802
0.70198567 0.30605031 0.55641329
0.15023697 0.53810649 0.65650579
0.35138653 0.57549120 0.79457317
0.32328040 0.88031026 0.41398452
0.47647570 0.67879667 0.32966929
0.61172214 0.66368588 0.53502436
0.30583277 0.85206233 0.48207647
position of ions in cartesian coordinates (Angst):
4.72121630 2.13708230 4.94732160
5.61128510 4.52205030 4.00918860
3.27986020 3.53931200 6.76136940
3.68855750 5.84066730 5.39134510
3.35490610 2.16239370 5.86144510
6.03132400 2.99416350 4.44916160
2.96608940 5.15368140 6.70048540
5.07038620 5.99166140 4.50773410
3.39528470 1.01717630 6.80428520
2.18191640 2.09809770 4.94539450
6.59083400 2.32386230 3.25038020
7.01985670 3.06050310 5.56413290
1.50236970 5.38106490 6.56505790
3.51386530 5.75491200 7.94573170
3.23280400 8.80310260 4.13984520
4.76475700 6.78796670 3.29669290
6.11722140 6.63685880 5.35024360
3.05832770 8.52062330 4.82076470
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743928E+03 (-0.1427928E+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 = 1075.02820452
-Hartree energ DENC = -2866.81020375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06844207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784051
eigenvalues EBANDS = -266.63627089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39283045 eV
energy without entropy = 374.37498994 energy(sigma->0) = 374.38688361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719219E+03 (-0.3595717E+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 = 1075.02820452
-Hartree energ DENC = -2866.81020375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06844207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00447574
eigenvalues EBANDS = -638.54484260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47089397 eV
energy without entropy = 2.46641823 energy(sigma->0) = 2.46940206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9914426E+02 (-0.9880636E+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 = 1075.02820452
-Hartree energ DENC = -2866.81020375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06844207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440249
eigenvalues EBANDS = -737.69902979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67336647 eV
energy without entropy = -96.68776896 energy(sigma->0) = -96.67816730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538877E+01 (-0.4529482E+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 = 1075.02820452
-Hartree energ DENC = -2866.81020375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06844207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01855197
eigenvalues EBANDS = -742.24205615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21224336 eV
energy without entropy = -101.23079532 energy(sigma->0) = -101.21842734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8999211E-01 (-0.8995268E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6973332 magnetization
Broyden mixing:
rms(total) = 0.22653E+01 rms(broyden)= 0.22644E+01
rms(prec ) = 0.27684E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -2866.81020375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06844207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823279
eigenvalues EBANDS = -742.33172909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30223547 eV
energy without entropy = -101.32046826 energy(sigma->0) = -101.30831306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8637861E+01 (-0.3084582E+01)
number of electron 50.0000003 magnetization
augmentation part 2.1290129 magnetization
Broyden mixing:
rms(total) = 0.11886E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -2968.64964625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89131159
PAW double counting = 3152.19284572 -3090.58002257
entropy T*S EENTRO = 0.01707219
eigenvalues EBANDS = -637.19929112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66437471 eV
energy without entropy = -92.68144690 energy(sigma->0) = -92.67006544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8629928E+00 (-0.1706939E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0430959 magnetization
Broyden mixing:
rms(total) = 0.47957E+00 rms(broyden)= 0.47950E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1139 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -2994.95184966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06121102
PAW double counting = 4862.12089001 -4800.63138416
entropy T*S EENTRO = 0.01520086
eigenvalues EBANDS = -612.07880568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80138190 eV
energy without entropy = -91.81658276 energy(sigma->0) = -91.80644885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766053E+00 (-0.5470323E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0623018 magnetization
Broyden mixing:
rms(total) = 0.16264E+00 rms(broyden)= 0.16263E+00
rms(prec ) = 0.22208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1930 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3010.60508701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36247683
PAW double counting = 5630.55961305 -5569.08033447
entropy T*S EENTRO = 0.01404575
eigenvalues EBANDS = -597.33884651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42477665 eV
energy without entropy = -91.43882239 energy(sigma->0) = -91.42945856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8233420E-01 (-0.1302774E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0642760 magnetization
Broyden mixing:
rms(total) = 0.42333E-01 rms(broyden)= 0.42312E-01
rms(prec ) = 0.85861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
2.4442 1.0958 1.0958 1.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3026.42015745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36512697
PAW double counting = 5929.61153965 -5868.18553550
entropy T*S EENTRO = 0.01400685
eigenvalues EBANDS = -582.39077867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34244244 eV
energy without entropy = -91.35644929 energy(sigma->0) = -91.34711139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8964237E-02 (-0.4508782E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0537629 magnetization
Broyden mixing:
rms(total) = 0.30178E-01 rms(broyden)= 0.30166E-01
rms(prec ) = 0.53350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
2.4950 2.4950 0.9533 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3036.39139426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75554787
PAW double counting = 5942.94491429 -5881.53353061
entropy T*S EENTRO = 0.01432033
eigenvalues EBANDS = -572.78669154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33347820 eV
energy without entropy = -91.34779853 energy(sigma->0) = -91.33825165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4562183E-02 (-0.1298650E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0611216 magnetization
Broyden mixing:
rms(total) = 0.14745E-01 rms(broyden)= 0.14737E-01
rms(prec ) = 0.30107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
2.8128 1.9732 1.9732 0.9512 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3037.64299576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65821695
PAW double counting = 5858.97180046 -5797.51269524
entropy T*S EENTRO = 0.01426352
eigenvalues EBANDS = -571.48998604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33804039 eV
energy without entropy = -91.35230390 energy(sigma->0) = -91.34279489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2961197E-02 (-0.2980501E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0613105 magnetization
Broyden mixing:
rms(total) = 0.11057E-01 rms(broyden)= 0.11056E-01
rms(prec ) = 0.19272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
3.5826 2.5396 2.0145 0.9915 0.9915 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3040.69753218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76188705
PAW double counting = 5879.38662497 -5817.92531659
entropy T*S EENTRO = 0.01421200
eigenvalues EBANDS = -568.54423254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34100158 eV
energy without entropy = -91.35521358 energy(sigma->0) = -91.34573892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3709467E-02 (-0.1408590E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0589444 magnetization
Broyden mixing:
rms(total) = 0.44207E-02 rms(broyden)= 0.44175E-02
rms(prec ) = 0.89507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
4.2884 2.5132 2.2185 1.4085 0.9490 1.0830 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.26579108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77572987
PAW double counting = 5879.20322301 -5817.74266761
entropy T*S EENTRO = 0.01425741
eigenvalues EBANDS = -566.99281836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34471105 eV
energy without entropy = -91.35896846 energy(sigma->0) = -91.34946352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3398666E-02 (-0.6681907E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0584371 magnetization
Broyden mixing:
rms(total) = 0.35476E-02 rms(broyden)= 0.35452E-02
rms(prec ) = 0.57294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
5.4148 2.6554 2.3165 1.5077 0.9166 1.0791 1.0791 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.90127351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78312386
PAW double counting = 5885.61226246 -5824.15268974
entropy T*S EENTRO = 0.01430337
eigenvalues EBANDS = -566.36719188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34810972 eV
energy without entropy = -91.36241309 energy(sigma->0) = -91.35287751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1335536E-02 (-0.1389235E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0580087 magnetization
Broyden mixing:
rms(total) = 0.34798E-02 rms(broyden)= 0.34795E-02
rms(prec ) = 0.49174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
6.1669 2.7819 2.3493 1.9333 1.2020 1.2020 0.9462 0.9462 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3043.10008309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78764145
PAW double counting = 5886.99448122 -5825.53638181
entropy T*S EENTRO = 0.01428158
eigenvalues EBANDS = -566.17274033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34944525 eV
energy without entropy = -91.36372683 energy(sigma->0) = -91.35420578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1440413E-02 (-0.3613634E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0591733 magnetization
Broyden mixing:
rms(total) = 0.19238E-02 rms(broyden)= 0.19212E-02
rms(prec ) = 0.27108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
6.9023 3.2398 2.5465 1.9577 1.1572 1.1572 0.9555 0.9555 1.2526 1.0552
1.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.94907098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77341475
PAW double counting = 5880.29688288 -5818.83628318
entropy T*S EENTRO = 0.01424925
eigenvalues EBANDS = -566.31343410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35088567 eV
energy without entropy = -91.36513492 energy(sigma->0) = -91.35563542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3529754E-03 (-0.6331303E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0591750 magnetization
Broyden mixing:
rms(total) = 0.11980E-02 rms(broyden)= 0.11976E-02
rms(prec ) = 0.15942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.0330 3.3671 2.5770 2.2207 1.5299 1.0796 1.0796 1.1138 1.1138 0.9109
0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.96094349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77353212
PAW double counting = 5881.29702236 -5819.83690473
entropy T*S EENTRO = 0.01427125
eigenvalues EBANDS = -566.30157186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35123864 eV
energy without entropy = -91.36550989 energy(sigma->0) = -91.35599573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2546416E-03 (-0.4373601E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0591585 magnetization
Broyden mixing:
rms(total) = 0.11172E-02 rms(broyden)= 0.11168E-02
rms(prec ) = 0.13838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.2770 4.0734 2.6003 2.4220 1.8153 1.1614 1.1614 1.0847 1.0847 0.9201
0.9201 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.91286008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77104049
PAW double counting = 5880.46729357 -5819.00692196
entropy T*S EENTRO = 0.01427644
eigenvalues EBANDS = -566.34767746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35149328 eV
energy without entropy = -91.36576972 energy(sigma->0) = -91.35625210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7570086E-04 (-0.1063391E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0589556 magnetization
Broyden mixing:
rms(total) = 0.49878E-03 rms(broyden)= 0.49857E-03
rms(prec ) = 0.65311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.5990 4.3254 2.7507 2.3855 1.8863 1.0343 1.0343 1.1352 1.1352 1.0981
1.0981 0.9414 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.93087711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77256479
PAW double counting = 5881.70245842 -5820.24261372
entropy T*S EENTRO = 0.01427461
eigenvalues EBANDS = -566.33073168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35156899 eV
energy without entropy = -91.36584359 energy(sigma->0) = -91.35632719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3073482E-04 (-0.8991210E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0588659 magnetization
Broyden mixing:
rms(total) = 0.18989E-03 rms(broyden)= 0.18921E-03
rms(prec ) = 0.27302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0204
7.7685 4.5571 2.6783 2.6783 1.7707 1.6145 0.9969 0.9969 1.1397 1.1397
1.1243 1.1243 0.9158 0.9158 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.93495182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77303335
PAW double counting = 5881.84289126 -5820.38308682
entropy T*S EENTRO = 0.01426783
eigenvalues EBANDS = -566.32710923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35159972 eV
energy without entropy = -91.36586755 energy(sigma->0) = -91.35635566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2048099E-04 (-0.3502086E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0588760 magnetization
Broyden mixing:
rms(total) = 0.25667E-03 rms(broyden)= 0.25662E-03
rms(prec ) = 0.32552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
7.8871 4.7852 2.7321 2.7321 1.8979 1.8979 1.0256 1.0256 1.1554 1.1554
1.0871 1.0871 0.9368 0.9368 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.92865097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77269195
PAW double counting = 5881.85481015 -5820.39496430
entropy T*S EENTRO = 0.01426774
eigenvalues EBANDS = -566.33313048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35162020 eV
energy without entropy = -91.36588794 energy(sigma->0) = -91.35637612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.5241180E-05 (-0.7643754E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0588760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.02820452
-Hartree energ DENC = -3042.93141563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77285861
PAW double counting = 5881.94921854 -5820.48937934
entropy T*S EENTRO = 0.01426937
eigenvalues EBANDS = -566.33053270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35162544 eV
energy without entropy = -91.36589482 energy(sigma->0) = -91.35638190
--------------------------------------------------------------------------------------------------------
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 -79.6843 2 -79.7006 3 -79.7397 4 -79.7256 5 -93.1483
6 -93.1266 7 -93.1730 8 -93.1389 9 -39.6975 10 -39.6689
11 -39.6831 12 -39.6311 13 -39.7157 14 -39.7023 15 -40.3514
16 -39.6998 17 -39.6491 18 -40.3607
E-fermi : -5.7236 XC(G=0): -2.5966 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3137 2.00000
2 -23.7930 2.00000
3 -23.7822 2.00000
4 -23.2401 2.00000
5 -14.2709 2.00000
6 -13.0508 2.00000
7 -13.0270 2.00000
8 -11.0434 2.00000
9 -10.2953 2.00000
10 -9.6681 2.00000
11 -9.4183 2.00000
12 -9.1877 2.00000
13 -9.1400 2.00000
14 -8.9667 2.00000
15 -8.7892 2.00000
16 -8.4828 2.00000
17 -8.1179 2.00000
18 -7.6970 2.00000
19 -7.6129 2.00000
20 -7.1527 2.00000
21 -6.9617 2.00000
22 -6.8376 2.00000
23 -6.2399 2.00160
24 -6.1760 2.00628
25 -5.8866 1.98745
26 0.1895 0.00000
27 0.4005 0.00000
28 0.4932 0.00000
29 0.5984 0.00000
30 0.7545 0.00000
31 1.2995 0.00000
32 1.4041 0.00000
33 1.5083 0.00000
34 1.5258 0.00000
35 1.7768 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7935 2.00000
3 -23.7826 2.00000
4 -23.2406 2.00000
5 -14.2711 2.00000
6 -13.0513 2.00000
7 -13.0272 2.00000
8 -11.0439 2.00000
9 -10.2936 2.00000
10 -9.6702 2.00000
11 -9.4180 2.00000
12 -9.1887 2.00000
13 -9.1408 2.00000
14 -8.9672 2.00000
15 -8.7892 2.00000
16 -8.4833 2.00000
17 -8.1184 2.00000
18 -7.6976 2.00000
19 -7.6139 2.00000
20 -7.1540 2.00000
21 -6.9627 2.00000
22 -6.8386 2.00000
23 -6.2365 2.00173
24 -6.1761 2.00627
25 -5.8939 2.00412
26 0.3196 0.00000
27 0.3388 0.00000
28 0.5988 0.00000
29 0.6721 0.00000
30 0.7209 0.00000
31 0.9368 0.00000
32 1.4283 0.00000
33 1.4622 0.00000
34 1.6749 0.00000
35 1.7201 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7934 2.00000
3 -23.7828 2.00000
4 -23.2406 2.00000
5 -14.2705 2.00000
6 -13.0529 2.00000
7 -13.0274 2.00000
8 -11.0424 2.00000
9 -10.2722 2.00000
10 -9.6461 2.00000
11 -9.4867 2.00000
12 -9.2791 2.00000
13 -9.1414 2.00000
14 -8.8988 2.00000
15 -8.7077 2.00000
16 -8.4834 2.00000
17 -8.1494 2.00000
18 -7.6946 2.00000
19 -7.6133 2.00000
20 -7.1546 2.00000
21 -6.9618 2.00000
22 -6.8512 2.00000
23 -6.2393 2.00162
24 -6.1798 2.00582
25 -5.8828 1.97809
26 0.2701 0.00000
27 0.4751 0.00000
28 0.5160 0.00000
29 0.6458 0.00000
30 0.9368 0.00000
31 1.1055 0.00000
32 1.2768 0.00000
33 1.3514 0.00000
34 1.5789 0.00000
35 1.6890 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7935 2.00000
3 -23.7827 2.00000
4 -23.2406 2.00000
5 -14.2711 2.00000
6 -13.0511 2.00000
7 -13.0272 2.00000
8 -11.0439 2.00000
9 -10.2953 2.00000
10 -9.6685 2.00000
11 -9.4186 2.00000
12 -9.1882 2.00000
13 -9.1409 2.00000
14 -8.9674 2.00000
15 -8.7894 2.00000
16 -8.4824 2.00000
17 -8.1190 2.00000
18 -7.6976 2.00000
19 -7.6137 2.00000
20 -7.1541 2.00000
21 -6.9612 2.00000
22 -6.8384 2.00000
23 -6.2403 2.00158
24 -6.1777 2.00607
25 -5.8884 1.99188
26 0.3117 0.00000
27 0.4244 0.00000
28 0.4859 0.00000
29 0.6551 0.00000
30 0.7486 0.00000
31 0.8629 0.00000
32 1.3019 0.00000
33 1.6401 0.00000
34 1.6642 0.00000
35 1.7469 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3140 2.00000
2 -23.7934 2.00000
3 -23.7827 2.00000
4 -23.2406 2.00000
5 -14.2705 2.00000
6 -13.0531 2.00000
7 -13.0273 2.00000
8 -11.0424 2.00000
9 -10.2703 2.00000
10 -9.6478 2.00000
11 -9.4862 2.00000
12 -9.2791 2.00000
13 -9.1421 2.00000
14 -8.8988 2.00000
15 -8.7073 2.00000
16 -8.4834 2.00000
17 -8.1495 2.00000
18 -7.6946 2.00000
19 -7.6133 2.00000
20 -7.1547 2.00000
21 -6.9620 2.00000
22 -6.8514 2.00000
23 -6.2359 2.00175
24 -6.1788 2.00594
25 -5.8895 1.99440
26 0.3404 0.00000
27 0.5394 0.00000
28 0.5819 0.00000
29 0.6651 0.00000
30 0.9166 0.00000
31 1.0505 0.00000
32 1.2278 0.00000
33 1.3843 0.00000
34 1.4684 0.00000
35 1.5103 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3140 2.00000
2 -23.7934 2.00000
3 -23.7827 2.00000
4 -23.2406 2.00000
5 -14.2705 2.00000
6 -13.0530 2.00000
7 -13.0273 2.00000
8 -11.0425 2.00000
9 -10.2720 2.00000
10 -9.6461 2.00000
11 -9.4866 2.00000
12 -9.2790 2.00000
13 -9.1421 2.00000
14 -8.8990 2.00000
15 -8.7076 2.00000
16 -8.4824 2.00000
17 -8.1500 2.00000
18 -7.6947 2.00000
19 -7.6133 2.00000
20 -7.1548 2.00000
21 -6.9607 2.00000
22 -6.8509 2.00000
23 -6.2391 2.00163
24 -6.1807 2.00572
25 -5.8839 1.98070
26 0.3799 0.00000
27 0.4159 0.00000
28 0.5754 0.00000
29 0.6973 0.00000
30 0.9092 0.00000
31 1.0287 0.00000
32 1.2193 0.00000
33 1.3454 0.00000
34 1.5086 0.00000
35 1.7085 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7934 2.00000
3 -23.7826 2.00000
4 -23.2407 2.00000
5 -14.2711 2.00000
6 -13.0513 2.00000
7 -13.0272 2.00000
8 -11.0439 2.00000
9 -10.2934 2.00000
10 -9.6700 2.00000
11 -9.4180 2.00000
12 -9.1887 2.00000
13 -9.1414 2.00000
14 -8.9674 2.00000
15 -8.7891 2.00000
16 -8.4823 2.00000
17 -8.1189 2.00000
18 -7.6976 2.00000
19 -7.6139 2.00000
20 -7.1544 2.00000
21 -6.9616 2.00000
22 -6.8383 2.00000
23 -6.2363 2.00174
24 -6.1769 2.00617
25 -5.8951 2.00660
26 0.3173 0.00000
27 0.3862 0.00000
28 0.5466 0.00000
29 0.6946 0.00000
30 0.8610 0.00000
31 1.0438 0.00000
32 1.2018 0.00000
33 1.4244 0.00000
34 1.5800 0.00000
35 1.7993 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3136 2.00000
2 -23.7930 2.00000
3 -23.7823 2.00000
4 -23.2402 2.00000
5 -14.2704 2.00000
6 -13.0529 2.00000
7 -13.0271 2.00000
8 -11.0420 2.00000
9 -10.2698 2.00000
10 -9.6475 2.00000
11 -9.4856 2.00000
12 -9.2787 2.00000
13 -9.1424 2.00000
14 -8.8985 2.00000
15 -8.7070 2.00000
16 -8.4821 2.00000
17 -8.1497 2.00000
18 -7.6940 2.00000
19 -7.6128 2.00000
20 -7.1544 2.00000
21 -6.9607 2.00000
22 -6.8502 2.00000
23 -6.2349 2.00179
24 -6.1795 2.00586
25 -5.8899 1.99519
26 0.3758 0.00000
27 0.5080 0.00000
28 0.5649 0.00000
29 0.6832 0.00000
30 1.0003 0.00000
31 1.1678 0.00000
32 1.2156 0.00000
33 1.3583 0.00000
34 1.5167 0.00000
35 1.6280 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.042 -0.020 0.002 0.053 0.025 -0.003
-16.761 20.566 0.053 0.025 -0.003 -0.067 -0.032 0.004
-0.042 0.053 -10.248 0.013 -0.037 12.658 -0.017 0.049
-0.020 0.025 0.013 -10.254 0.065 -0.017 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.341 0.049 -0.087 12.784
0.053 -0.067 12.658 -0.017 0.049 -15.556 0.023 -0.066
0.025 -0.032 -0.017 12.667 -0.087 0.023 -15.567 0.118
-0.003 0.004 0.049 -0.087 12.784 -0.066 0.118 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.147 0.068 -0.009 0.059 0.028 -0.004
0.574 0.140 0.136 0.065 -0.008 0.027 0.013 -0.002
0.147 0.136 2.264 -0.029 0.073 0.279 -0.019 0.050
0.068 0.065 -0.029 2.299 -0.125 -0.018 0.292 -0.089
-0.009 -0.008 0.073 -0.125 2.457 0.050 -0.089 0.409
0.059 0.027 0.279 -0.018 0.050 0.038 -0.005 0.014
0.028 0.013 -0.019 0.292 -0.089 -0.005 0.043 -0.025
-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 80.14461 1248.32158 -253.44010 -74.12300 -62.33937 -728.53943
Hartree 789.36608 1698.15340 555.41018 -55.22063 -40.92904 -471.67822
E(xc) -204.57674 -203.99119 -204.65552 -0.04336 -0.09999 -0.64334
Local -1450.22832 -3506.63552 -887.08856 128.59608 99.52155 1175.45806
n-local 15.23807 14.51012 14.96488 -0.05993 0.16227 0.76853
augment 7.61826 6.96155 7.87710 0.04244 0.07865 0.78848
Kinetic 751.79010 732.49818 756.06475 0.65329 3.71066 23.86755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1148923 -2.6488188 -3.3342125 -0.1551145 0.1047223 0.0216396
in kB -4.9906098 -4.2438774 -5.3419996 -0.2485209 0.1677837 0.0346705
external PRESSURE = -4.8588289 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.188E+03 0.583E+02 0.365E+02 -.205E+03 -.665E+02 -.104E+01 0.172E+02 0.820E+01 0.387E-05 0.261E-03 0.257E-03
-.119E+03 -.410E+02 0.167E+03 0.121E+03 0.420E+02 -.186E+03 -.238E+01 -.106E+01 0.188E+02 0.217E-03 0.212E-03 -.594E-03
0.721E+02 0.541E+02 -.190E+03 -.673E+02 -.589E+02 0.209E+03 -.474E+01 0.482E+01 -.188E+02 -.261E-04 -.460E-04 0.600E-03
0.950E+02 -.156E+03 0.199E+02 -.108E+03 0.167E+03 -.285E+02 0.129E+02 -.104E+02 0.851E+01 -.631E-04 0.188E-03 0.287E-04
0.113E+03 0.141E+03 -.244E+02 -.116E+03 -.143E+03 0.244E+02 0.254E+01 0.226E+01 -.510E-01 -.699E-03 0.349E-03 0.800E-03
-.168E+03 0.770E+02 0.406E+02 0.171E+03 -.781E+02 -.405E+02 -.338E+01 0.109E+01 -.100E+00 0.521E-03 0.919E-03 -.407E-03
0.111E+03 -.888E+02 -.129E+03 -.112E+03 0.905E+02 0.132E+03 0.177E+01 -.164E+01 -.226E+01 0.181E-03 -.285E-03 -.218E-04
-.791E+02 -.152E+03 0.582E+02 0.810E+02 0.155E+03 -.588E+02 -.196E+01 -.298E+01 0.656E+00 -.249E-04 -.396E-03 -.798E-04
0.826E+01 0.403E+02 -.324E+02 -.817E+01 -.428E+02 0.345E+02 -.932E-01 0.248E+01 -.205E+01 -.609E-04 -.460E-04 0.721E-04
0.458E+02 0.166E+02 0.252E+02 -.483E+02 -.168E+02 -.271E+02 0.248E+01 0.147E+00 0.195E+01 -.796E-04 0.366E-05 0.314E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.269E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.640E-04 0.117E-04 -.892E-04
-.458E+02 0.732E+01 -.282E+02 0.479E+02 -.718E+01 0.306E+02 -.208E+01 -.131E+00 -.234E+01 0.743E-04 0.536E-04 0.392E-04
0.513E+02 -.146E+02 -.861E+01 -.545E+02 0.150E+02 0.832E+01 0.314E+01 -.490E+00 0.294E+00 -.270E-04 -.114E-04 0.447E-04
-.515E+01 -.248E+02 -.484E+02 0.632E+01 0.260E+02 0.511E+02 -.118E+01 -.129E+01 -.267E+01 0.112E-04 0.173E-04 0.457E-04
0.504E+01 -.127E+02 0.283E+02 -.397E+01 0.145E+02 -.326E+02 -.113E+01 -.183E+01 0.447E+01 0.298E-04 -.148E-04 0.318E-04
0.823E+00 -.322E+02 0.428E+02 -.151E+01 0.339E+02 -.454E+02 0.669E+00 -.174E+01 0.265E+01 0.196E-04 0.220E-04 -.421E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.333E+02 0.210E+02 -.221E+01 -.137E+01 -.177E+01 -.761E-05 0.230E-05 0.596E-05
0.164E+02 -.343E+01 -.125E+02 -.175E+02 0.166E+01 0.168E+02 0.116E+01 0.187E+01 -.445E+01 0.407E-04 0.401E-05 0.818E-05
-----------------------------------------------------------------------------------------------
-.331E+01 -.834E+01 -.136E+02 0.426E-13 -.462E-13 -.391E-13 0.329E+01 0.831E+01 0.136E+02 0.174E-03 0.124E-02 0.730E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72122 2.13708 4.94732 -0.021476 0.010023 0.008687
5.61129 4.52205 4.00919 -0.014678 -0.031152 0.015722
3.27986 3.53931 6.76137 -0.018391 0.029336 0.006466
3.68856 5.84067 5.39135 0.031917 -0.030597 -0.009754
3.35491 2.16239 5.86145 0.035357 -0.018883 -0.029810
6.03132 2.99416 4.44916 0.014705 0.008384 -0.009260
2.96609 5.15368 6.70049 0.033308 0.028291 -0.037933
5.07039 5.99166 4.50773 -0.001794 -0.024415 0.055658
3.39528 1.01718 6.80429 -0.001508 -0.012966 0.002809
2.18192 2.09810 4.94539 -0.003269 -0.009464 0.009890
6.59083 2.32386 3.25038 -0.007670 -0.025351 -0.003242
7.01986 3.06050 5.56413 -0.000521 0.006270 -0.005852
1.50237 5.38106 6.56506 0.009492 -0.003114 -0.001974
3.51387 5.75491 7.94573 -0.008366 -0.008876 0.004873
3.23280 8.80310 4.13985 -0.061511 -0.029202 0.199166
4.76476 6.78797 3.29669 -0.017525 -0.007280 -0.016366
6.11722 6.63686 5.35024 0.002268 0.006604 0.009591
3.05833 8.52062 4.82076 0.029663 0.112391 -0.198670
-----------------------------------------------------------------------------------
total drift: -0.018562 -0.028094 -0.009246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3516254422 eV
energy without entropy= -91.3658948155 energy(sigma->0) = -91.35638190
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.213
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.934
7 0.673 0.955 0.304 1.932
8 0.673 0.956 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 157.190
User time (sec): 156.322
System time (sec): 0.868
Elapsed time (sec): 157.717
Maximum memory used (kb): 889044.
Average memory used (kb): N/A
Minor page faults: 177894
Major page faults: 0
Voluntary context switches: 4746