./iterations/neb0_image07_iter84_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 00:23:41
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 0.471 0.221 0.489- 6 1.64 5 1.65
2 0.554 0.464 0.403- 6 1.63 8 1.63
3 0.328 0.353 0.679- 7 1.65 5 1.65
4 0.369 0.587 0.547- 7 1.65 8 1.66
5 0.331 0.224 0.577- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.599 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.66
9 0.327 0.101 0.661- 5 1.48
10 0.217 0.232 0.482- 5 1.49
11 0.661 0.256 0.322- 6 1.48
12 0.693 0.322 0.560- 6 1.49
13 0.152 0.540 0.669- 7 1.49
14 0.355 0.569 0.805- 7 1.49
15 0.352 0.819 0.425- 18 0.75
16 0.482 0.683 0.326- 8 1.48
17 0.606 0.682 0.537- 8 1.49
18 0.310 0.778 0.472- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470601780 0.221107850 0.488942230
0.553962120 0.463906750 0.402958260
0.327732190 0.353472510 0.679137280
0.369462970 0.587272960 0.547419440
0.331422960 0.223753390 0.577149840
0.599487230 0.312771650 0.444572060
0.298855580 0.515851010 0.678192380
0.504098770 0.611063690 0.453788280
0.326631910 0.101115720 0.660666430
0.216696870 0.231660750 0.482198730
0.660696350 0.256419660 0.321736850
0.693061570 0.322017490 0.560396450
0.152187860 0.540483380 0.668876310
0.354929280 0.569382360 0.805262720
0.351845360 0.819216570 0.425406550
0.482324870 0.683145970 0.325995760
0.605653760 0.682042170 0.536793960
0.310434670 0.777834100 0.471564410
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)
0.47060178 0.22110785 0.48894223
0.55396212 0.46390675 0.40295826
0.32773219 0.35347251 0.67913728
0.36946297 0.58727296 0.54741944
0.33142296 0.22375339 0.57714984
0.59948723 0.31277165 0.44457206
0.29885558 0.51585101 0.67819238
0.50409877 0.61106369 0.45378828
0.32663191 0.10111572 0.66066643
0.21669687 0.23166075 0.48219873
0.66069635 0.25641966 0.32173685
0.69306157 0.32201749 0.56039645
0.15218786 0.54048338 0.66887631
0.35492928 0.56938236 0.80526272
0.35184536 0.81921657 0.42540655
0.48232487 0.68314597 0.32599576
0.60565376 0.68204217 0.53679396
0.31043467 0.77783410 0.47156441
position of ions in cartesian coordinates (Angst):
4.70601780 2.21107850 4.88942230
5.53962120 4.63906750 4.02958260
3.27732190 3.53472510 6.79137280
3.69462970 5.87272960 5.47419440
3.31422960 2.23753390 5.77149840
5.99487230 3.12771650 4.44572060
2.98855580 5.15851010 6.78192380
5.04098770 6.11063690 4.53788280
3.26631910 1.01115720 6.60666430
2.16696870 2.31660750 4.82198730
6.60696350 2.56419660 3.21736850
6.93061570 3.22017490 5.60396450
1.52187860 5.40483380 6.68876310
3.54929280 5.69382360 8.05262720
3.51845360 8.19216570 4.25406550
4.82324870 6.83145970 3.25995760
6.05653760 6.82042170 5.36793960
3.10434670 7.77834100 4.71564410
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3770175E+03 (-0.1427794E+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 = 1112.35302375
-Hartree energ DENC = -2902.93539079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34309794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00253798
eigenvalues EBANDS = -265.46547704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.01753387 eV
energy without entropy = 377.02007184 energy(sigma->0) = 377.01837986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3735049E+03 (-0.3613929E+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 = 1112.35302375
-Hartree energ DENC = -2902.93539079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34309794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00649537
eigenvalues EBANDS = -638.97943320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51261105 eV
energy without entropy = 3.50611568 energy(sigma->0) = 3.51044593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9997049E+02 (-0.9964328E+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 = 1112.35302375
-Hartree energ DENC = -2902.93539079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34309794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528508
eigenvalues EBANDS = -738.95871194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45787798 eV
energy without entropy = -96.47316306 energy(sigma->0) = -96.46297300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4432844E+01 (-0.4422339E+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 = 1112.35302375
-Hartree energ DENC = -2902.93539079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34309794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02075692
eigenvalues EBANDS = -743.39702738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89072157 eV
energy without entropy = -100.91147849 energy(sigma->0) = -100.89764054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8808204E-01 (-0.8804356E-01)
number of electron 50.0000105 magnetization
augmentation part 2.6971362 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22661E+01
rms(prec ) = 0.27694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -2902.93539079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34309794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034878
eigenvalues EBANDS = -743.48470127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97880361 eV
energy without entropy = -100.99915239 energy(sigma->0) = -100.98558654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8614658E+01 (-0.3071371E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1296667 magnetization
Broyden mixing:
rms(total) = 0.11879E+01 rms(broyden)= 0.11876E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
1.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3004.79922911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11509210
PAW double counting = 3151.93164062 -3090.31570005
entropy T*S EENTRO = 0.01989879
eigenvalues EBANDS = -638.30402281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36414553 eV
energy without entropy = -92.38404432 energy(sigma->0) = -92.37077846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690427E+00 (-0.1669434E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0427534 magnetization
Broyden mixing:
rms(total) = 0.48166E+00 rms(broyden)= 0.48159E+00
rms(prec ) = 0.58671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1122 1.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3031.48646609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27320697
PAW double counting = 4863.33503234 -4801.84270006
entropy T*S EENTRO = 0.01712525
eigenvalues EBANDS = -612.77947613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49510279 eV
energy without entropy = -91.51222803 energy(sigma->0) = -91.50081120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3830081E+00 (-0.5690903E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0625015 magnetization
Broyden mixing:
rms(total) = 0.16267E+00 rms(broyden)= 0.16265E+00
rms(prec ) = 0.22296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1823 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3047.37698137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56866513
PAW double counting = 5629.04353793 -5567.56047335
entropy T*S EENTRO = 0.01529467
eigenvalues EBANDS = -597.79031266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11209471 eV
energy without entropy = -91.12738938 energy(sigma->0) = -91.11719293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8433538E-01 (-0.1320534E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0640662 magnetization
Broyden mixing:
rms(total) = 0.42876E-01 rms(broyden)= 0.42855E-01
rms(prec ) = 0.86896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
2.4647 1.0932 1.0932 1.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3063.35367115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56477991
PAW double counting = 5925.90745352 -5864.47901853
entropy T*S EENTRO = 0.01511266
eigenvalues EBANDS = -582.67059068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02775933 eV
energy without entropy = -91.04287198 energy(sigma->0) = -91.03279688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9666528E-02 (-0.4721712E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0536541 magnetization
Broyden mixing:
rms(total) = 0.30697E-01 rms(broyden)= 0.30684E-01
rms(prec ) = 0.53553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
2.4631 2.4631 0.9345 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3073.69493804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97139427
PAW double counting = 5941.04171126 -5879.62739711
entropy T*S EENTRO = 0.01528437
eigenvalues EBANDS = -572.71232251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01809280 eV
energy without entropy = -91.03337717 energy(sigma->0) = -91.02318759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4617795E-02 (-0.1201294E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0604145 magnetization
Broyden mixing:
rms(total) = 0.14007E-01 rms(broyden)= 0.13999E-01
rms(prec ) = 0.29793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
2.7879 2.1748 1.7406 0.9315 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3074.83821062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87247589
PAW double counting = 5854.22949869 -5792.76894728
entropy T*S EENTRO = 0.01514303
eigenvalues EBANDS = -571.52084525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02271059 eV
energy without entropy = -91.03785362 energy(sigma->0) = -91.02775827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3212174E-02 (-0.3660736E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0626261 magnetization
Broyden mixing:
rms(total) = 0.14817E-01 rms(broyden)= 0.14815E-01
rms(prec ) = 0.22761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
3.4299 2.6460 1.8366 1.0130 1.0130 1.1319 1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3077.61759606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95320252
PAW double counting = 5867.29202052 -5805.82362365
entropy T*S EENTRO = 0.01509289
eigenvalues EBANDS = -568.83319393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02592277 eV
energy without entropy = -91.04101566 energy(sigma->0) = -91.03095373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3666608E-02 (-0.2735909E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0581594 magnetization
Broyden mixing:
rms(total) = 0.54777E-02 rms(broyden)= 0.54703E-02
rms(prec ) = 0.99594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
4.2178 2.5274 2.2380 1.1226 1.1226 1.0141 1.0456 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3079.35632659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98228564
PAW double counting = 5874.07974444 -5812.61694482
entropy T*S EENTRO = 0.01515295
eigenvalues EBANDS = -567.12167594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02958937 eV
energy without entropy = -91.04474232 energy(sigma->0) = -91.03464036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2560829E-02 (-0.6249289E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0574521 magnetization
Broyden mixing:
rms(total) = 0.58660E-02 rms(broyden)= 0.58650E-02
rms(prec ) = 0.82574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
5.2731 2.6421 2.3789 1.5107 1.0930 1.0930 0.9186 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.15795448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00425354
PAW double counting = 5884.72060864 -5823.25913471
entropy T*S EENTRO = 0.01514332
eigenvalues EBANDS = -566.34324146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03215020 eV
energy without entropy = -91.04729353 energy(sigma->0) = -91.03719798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2521079E-02 (-0.2842837E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0578784 magnetization
Broyden mixing:
rms(total) = 0.34501E-02 rms(broyden)= 0.34497E-02
rms(prec ) = 0.48271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
6.3254 2.7887 2.4556 2.0433 0.9520 0.9520 1.0919 1.0919 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.32741573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99977601
PAW double counting = 5881.07456002 -5819.61390680
entropy T*S EENTRO = 0.01513231
eigenvalues EBANDS = -566.17099203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03467128 eV
energy without entropy = -91.04980359 energy(sigma->0) = -91.03971539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1186538E-02 (-0.3954715E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0596395 magnetization
Broyden mixing:
rms(total) = 0.27792E-02 rms(broyden)= 0.27769E-02
rms(prec ) = 0.36335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
6.7394 3.2730 2.5879 2.0276 1.4471 1.1160 1.1160 1.1380 1.1380 0.9190
0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.12512366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98211089
PAW double counting = 5873.30767287 -5811.84373719
entropy T*S EENTRO = 0.01511543
eigenvalues EBANDS = -566.36007110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03585782 eV
energy without entropy = -91.05097325 energy(sigma->0) = -91.04089630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5507369E-03 (-0.1096446E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0590632 magnetization
Broyden mixing:
rms(total) = 0.10679E-02 rms(broyden)= 0.10669E-02
rms(prec ) = 0.13729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0332
7.1535 3.6154 2.6319 2.2066 1.7840 1.0956 1.0956 1.1019 1.1019 0.9040
0.9040 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.17800010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98515743
PAW double counting = 5876.57658239 -5815.11377860
entropy T*S EENTRO = 0.01511656
eigenvalues EBANDS = -566.30966119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03640856 eV
energy without entropy = -91.05152512 energy(sigma->0) = -91.04144741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1546421E-03 (-0.2430723E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0589288 magnetization
Broyden mixing:
rms(total) = 0.71568E-03 rms(broyden)= 0.71551E-03
rms(prec ) = 0.92948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0392
7.4143 3.9778 2.5575 2.3550 1.8812 1.0959 1.0959 1.1333 1.1333 1.0130
1.0130 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.15486479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98430986
PAW double counting = 5877.04761261 -5815.58473634
entropy T*S EENTRO = 0.01511817
eigenvalues EBANDS = -566.33217766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03656320 eV
energy without entropy = -91.05168137 energy(sigma->0) = -91.04160259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7690669E-04 (-0.1296051E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0588007 magnetization
Broyden mixing:
rms(total) = 0.24370E-03 rms(broyden)= 0.24318E-03
rms(prec ) = 0.36603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0455
7.6622 4.3465 2.6196 2.6196 1.6883 1.6566 1.1299 1.1299 1.1497 1.1497
0.9160 0.9160 0.8264 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.14833630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98433019
PAW double counting = 5877.33986683 -5815.87723157
entropy T*S EENTRO = 0.01512375
eigenvalues EBANDS = -566.33856795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03664011 eV
energy without entropy = -91.05176386 energy(sigma->0) = -91.04168136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4047190E-04 (-0.7704624E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0588611 magnetization
Broyden mixing:
rms(total) = 0.40328E-03 rms(broyden)= 0.40316E-03
rms(prec ) = 0.51062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0125
7.7839 4.6255 2.6560 2.6560 1.7987 1.7987 1.0307 1.0307 1.1050 1.1050
0.9861 0.9861 0.9288 0.9288 0.7674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.12977090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98331472
PAW double counting = 5877.16386355 -5815.70109005
entropy T*S EENTRO = 0.01512180
eigenvalues EBANDS = -566.35629465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03668058 eV
energy without entropy = -91.05180238 energy(sigma->0) = -91.04172118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1001978E-04 (-0.1217078E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0588672 magnetization
Broyden mixing:
rms(total) = 0.26789E-03 rms(broyden)= 0.26788E-03
rms(prec ) = 0.34042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
7.9259 4.8427 2.8379 2.6812 2.0103 2.0103 1.1903 1.1903 1.1911 1.1911
1.1055 1.1055 0.9324 0.9324 0.8563 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.13375508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98355470
PAW double counting = 5877.38488148 -5815.92213368
entropy T*S EENTRO = 0.01511945
eigenvalues EBANDS = -566.35253242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03669060 eV
energy without entropy = -91.05181005 energy(sigma->0) = -91.04173042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.9369694E-05 (-0.6212941E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0588672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.35302375
-Hartree energ DENC = -3080.14290079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98405781
PAW double counting = 5877.67182413 -5816.20916018
entropy T*S EENTRO = 0.01511671
eigenvalues EBANDS = -566.34381259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03669997 eV
energy without entropy = -91.05181668 energy(sigma->0) = -91.04173887
--------------------------------------------------------------------------------------------------------
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 -79.6801 2 -79.6488 3 -79.7199 4 -79.7323 5 -93.1536
6 -93.0688 7 -93.1985 8 -93.1743 9 -39.7068 10 -39.6601
11 -39.6634 12 -39.6194 13 -39.7003 14 -39.7114 15 -40.4070
16 -39.6843 17 -39.7257 18 -40.4997
E-fermi : -5.7330 XC(G=0): -2.5783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3203 2.00000
2 -23.7966 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.759 20.564 0.057 0.026 -0.005 -0.071 -0.033 0.006
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-0.020 0.026 0.012 -10.250 0.062 -0.016 12.662 -0.083
0.004 -0.005 -0.038 0.062 -10.342 0.051 -0.083 12.784
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0.026 -0.033 -0.016 12.662 -0.083 0.021 -15.560 0.111
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total augmentation occupancy for first ion, spin component: 1
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0.156 0.145 2.270 -0.029 0.078 0.283 -0.017 0.053
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-0.006 -0.003 0.053 -0.084 0.408 0.015 -0.023 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 60.13581 1254.30846 -202.09337 -58.18940 -63.30067 -729.12209
Hartree 778.27697 1697.57522 604.27982 -51.14047 -44.02577 -474.56606
E(xc) -204.67062 -204.05426 -204.92666 -0.05334 -0.11652 -0.66132
Local -1417.38374 -3510.65746 -990.40356 111.07846 104.10855 1179.29266
n-local 13.89592 14.45549 16.11941 0.42957 0.18538 0.52273
augment 7.70676 6.92028 7.76963 -0.10386 0.06255 0.76982
Kinetic 751.95258 733.55044 757.64986 -3.65796 3.04044 24.27284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5532623 -0.3687796 -4.0718102 -1.6369961 -0.0460491 0.5085915
in kB -4.0907790 -0.5908503 -6.5237620 -2.6227580 -0.0737788 0.8148538
external PRESSURE = -3.7351304 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
-----------------------------------------------------------------------------------------------
-.371E+02 0.195E+03 0.654E+02 0.387E+02 -.214E+03 -.737E+02 -.173E+01 0.181E+02 0.840E+01 -.196E-03 -.616E-03 -.283E-03
-.116E+03 -.404E+02 0.169E+03 0.116E+03 0.414E+02 -.188E+03 -.447E+00 -.914E+00 0.194E+02 -.312E-03 0.146E-03 -.240E-04
0.697E+02 0.670E+02 -.195E+03 -.648E+02 -.735E+02 0.215E+03 -.486E+01 0.644E+01 -.201E+02 -.418E-03 0.757E-03 -.163E-02
0.920E+02 -.146E+03 0.202E+01 -.104E+03 0.155E+03 -.918E+01 0.119E+02 -.880E+01 0.723E+01 -.242E-03 0.302E-04 -.122E-03
0.118E+03 0.140E+03 -.110E+02 -.121E+03 -.142E+03 0.107E+02 0.281E+01 0.216E+01 0.244E+00 0.864E-03 -.121E-02 -.170E-02
-.171E+03 0.783E+02 0.388E+02 0.175E+03 -.782E+02 -.389E+02 -.302E+01 -.209E+00 0.769E-01 -.935E-03 -.469E-03 0.160E-03
0.106E+03 -.855E+02 -.136E+03 -.108E+03 0.868E+02 0.139E+03 0.201E+01 -.130E+01 -.275E+01 0.238E-03 0.216E-02 -.121E-02
-.788E+02 -.158E+03 0.547E+02 0.818E+02 0.159E+03 -.564E+02 -.314E+01 -.192E+01 0.174E+01 -.115E-02 -.349E-03 0.680E-03
0.115E+02 0.422E+02 -.277E+02 -.116E+02 -.448E+02 0.295E+02 0.102E+00 0.266E+01 -.181E+01 0.139E-04 -.110E-03 -.808E-04
0.459E+02 0.142E+02 0.277E+02 -.483E+02 -.140E+02 -.297E+02 0.241E+01 -.157E+00 0.201E+01 0.425E-04 -.359E-04 -.486E-04
-.316E+02 0.232E+02 0.402E+02 0.330E+02 -.245E+02 -.428E+02 -.132E+01 0.117E+01 0.270E+01 -.170E-04 -.525E-04 -.204E-04
-.458E+02 0.682E+01 -.298E+02 0.478E+02 -.670E+01 0.322E+02 -.196E+01 -.204E+00 -.244E+01 -.331E-05 -.281E-04 0.176E-04
0.514E+02 -.147E+02 -.107E+02 -.544E+02 0.152E+02 0.105E+02 0.312E+01 -.519E+00 0.188E+00 0.329E-04 0.610E-04 -.200E-04
-.593E+01 -.228E+02 -.491E+02 0.716E+01 0.240E+02 0.518E+02 -.119E+01 -.113E+01 -.273E+01 -.114E-04 0.116E-03 -.171E-04
0.118E+00 -.311E+02 0.241E+02 0.259E+01 0.345E+02 -.275E+02 -.281E+01 -.287E+01 0.321E+01 0.263E-04 -.677E-05 0.476E-04
-.181E+01 -.311E+02 0.447E+02 0.121E+01 0.326E+02 -.474E+02 0.414E+00 -.153E+01 0.282E+01 -.307E-04 0.203E-04 0.190E-04
-.395E+02 -.330E+02 -.188E+02 0.417E+02 0.344E+02 0.206E+02 -.214E+01 -.152E+01 -.174E+01 -.766E-04 0.501E-05 0.112E-04
0.298E+02 -.174E+02 -.210E+01 -.330E+02 0.147E+02 0.539E+01 0.293E+01 0.290E+01 -.320E+01 0.576E-04 -.106E-03 0.866E-04
-----------------------------------------------------------------------------------------------
-.307E+01 -.124E+02 -.132E+02 0.711E-14 0.995E-13 0.533E-14 0.307E+01 0.124E+02 0.132E+02 -.212E-02 0.313E-03 -.414E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70602 2.21108 4.88942 -0.094187 -0.024914 0.047560
5.53962 4.63907 4.02958 0.174677 0.038661 -0.004929
3.27732 3.53473 6.79137 0.012906 -0.002701 -0.097282
3.69463 5.87273 5.47419 0.072078 -0.111713 0.064323
3.31423 2.23753 5.77150 0.043242 0.000699 -0.039830
5.99487 3.12772 4.44572 0.136661 -0.106586 0.013197
2.98856 5.15851 6.78192 0.037240 -0.010877 -0.082830
5.04099 6.11064 4.53788 -0.073281 -0.174397 0.059337
3.26632 1.01116 6.60666 0.008626 -0.000223 -0.005728
2.16697 2.31661 4.82199 0.005321 -0.009783 0.022323
6.60696 2.56420 3.21737 0.021809 -0.197142 0.092982
6.93062 3.22017 5.60396 0.058695 -0.082815 -0.040926
1.52188 5.40483 6.68876 0.052943 0.009102 -0.041546
3.54929 5.69382 8.05263 0.035056 0.031150 -0.068786
3.51845 8.19217 4.25407 -0.102975 0.452233 -0.143868
4.82325 6.83146 3.25996 -0.182067 0.024962 0.125003
6.05654 6.82042 5.36794 0.023809 -0.076922 0.012275
3.10435 7.77834 4.71564 -0.230553 0.241266 0.088725
-----------------------------------------------------------------------------------
total drift: 0.001480 0.000047 0.003244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0366999681 eV
energy without entropy= -91.0518166766 energy(sigma->0) = -91.04173887
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.237 2.982 0.005 4.225
3 1.238 2.965 0.005 4.209
4 1.234 2.973 0.005 4.212
5 0.673 0.953 0.301 1.926
6 0.673 0.963 0.312 1.948
7 0.672 0.951 0.301 1.924
8 0.673 0.953 0.303 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.285
User time (sec): 156.421
System time (sec): 0.864
Elapsed time (sec): 157.739
Maximum memory used (kb): 889824.
Average memory used (kb): N/A
Minor page faults: 169505
Major page faults: 0
Voluntary context switches: 3723