iterations/neb0_image07_iter108_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 01:30:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.492- 5 1.64 6 1.64
2 0.563 0.466 0.406- 8 1.63 6 1.64
3 0.324 0.352 0.678- 5 1.64 7 1.64
4 0.370 0.581 0.543- 8 1.64 7 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.601 0.312 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.515 0.675- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.504 0.610 0.451- 16 1.48 17 1.48 2 1.63 4 1.64
9 0.328 0.100 0.662- 5 1.48
10 0.216 0.228 0.485- 5 1.48
11 0.658 0.251 0.324- 6 1.48
12 0.697 0.318 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.572 0.799- 7 1.49
15 0.350 0.828 0.431- 18 0.75
16 0.482 0.680 0.323- 8 1.48
17 0.601 0.687 0.533- 8 1.48
18 0.310 0.785 0.478- 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)
0.469749220 0.223970860 0.491758140
0.562906900 0.465648860 0.405916700
0.324294140 0.352367250 0.678016640
0.370357000 0.580986450 0.542683020
0.330887630 0.222045040 0.578324660
0.601080060 0.311856260 0.446514290
0.297995440 0.514637240 0.675087810
0.503763100 0.610300190 0.451089140
0.327614180 0.100065200 0.662398800
0.215735820 0.228321650 0.485234230
0.657764950 0.250736740 0.324248270
0.697315330 0.318114380 0.559637490
0.152088480 0.541938200 0.665555110
0.356096600 0.571585630 0.799409520
0.349714070 0.828073040 0.431388940
0.482235680 0.680121430 0.322519110
0.600945860 0.687005300 0.532946040
0.309541690 0.784744220 0.478330040
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)
0.46974922 0.22397086 0.49175814
0.56290690 0.46564886 0.40591670
0.32429414 0.35236725 0.67801664
0.37035700 0.58098645 0.54268302
0.33088763 0.22204504 0.57832466
0.60108006 0.31185626 0.44651429
0.29799544 0.51463724 0.67508781
0.50376310 0.61030019 0.45108914
0.32761418 0.10006520 0.66239880
0.21573582 0.22832165 0.48523423
0.65776495 0.25073674 0.32424827
0.69731533 0.31811438 0.55963749
0.15208848 0.54193820 0.66555511
0.35609660 0.57158563 0.79940952
0.34971407 0.82807304 0.43138894
0.48223568 0.68012143 0.32251911
0.60094586 0.68700530 0.53294604
0.30954169 0.78474422 0.47833004
position of ions in cartesian coordinates (Angst):
4.69749220 2.23970860 4.91758140
5.62906900 4.65648860 4.05916700
3.24294140 3.52367250 6.78016640
3.70357000 5.80986450 5.42683020
3.30887630 2.22045040 5.78324660
6.01080060 3.11856260 4.46514290
2.97995440 5.14637240 6.75087810
5.03763100 6.10300190 4.51089140
3.27614180 1.00065200 6.62398800
2.15735820 2.28321650 4.85234230
6.57764950 2.50736740 3.24248270
6.97315330 3.18114380 5.59637490
1.52088480 5.41938200 6.65555110
3.56096600 5.71585630 7.99409520
3.49714070 8.28073040 4.31388940
4.82235680 6.80121430 3.22519110
6.00945860 6.87005300 5.32946040
3.09541690 7.84744220 4.78330040
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4066 (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) : 0.3779894E+03 (-0.1428692E+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 = 1119.06631231
-Hartree energ DENC = -2907.74574578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39093037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00137779
eigenvalues EBANDS = -266.44554212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.98939500 eV
energy without entropy = 377.99077279 energy(sigma->0) = 377.98985426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3745580E+03 (-0.3624829E+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 = 1119.06631231
-Hartree energ DENC = -2907.74574578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39093037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00575978
eigenvalues EBANDS = -641.01066968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43140501 eV
energy without entropy = 3.42564522 energy(sigma->0) = 3.42948508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9987838E+02 (-0.9954176E+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 = 1119.06631231
-Hartree energ DENC = -2907.74574578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39093037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01504712
eigenvalues EBANDS = -740.89834055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44697853 eV
energy without entropy = -96.46202565 energy(sigma->0) = -96.45199424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4596302E+01 (-0.4585063E+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 = 1119.06631231
-Hartree energ DENC = -2907.74574578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39093037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01912211
eigenvalues EBANDS = -745.49871765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04328063 eV
energy without entropy = -101.06240275 energy(sigma->0) = -101.04965467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9180977E-01 (-0.9177253E-01)
number of electron 50.0000025 magnetization
augmentation part 2.7044772 magnetization
Broyden mixing:
rms(total) = 0.22853E+01 rms(broyden)= 0.22845E+01
rms(prec ) = 0.27867E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -2907.74574578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39093037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01878760
eigenvalues EBANDS = -745.59019290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13509040 eV
energy without entropy = -101.15387800 energy(sigma->0) = -101.14135293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8685091E+01 (-0.3069391E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1404872 magnetization
Broyden mixing:
rms(total) = 0.11967E+01 rms(broyden)= 0.11963E+01
rms(prec ) = 0.13292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
1.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3010.15447525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19507322
PAW double counting = 3178.79734734 -3117.20464495
entropy T*S EENTRO = 0.02002341
eigenvalues EBANDS = -639.80478710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.44999982 eV
energy without entropy = -92.47002323 energy(sigma->0) = -92.45667429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8808544E+00 (-0.1692260E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0511816 magnetization
Broyden mixing:
rms(total) = 0.48177E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.58633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1159 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3037.60376939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40472715
PAW double counting = 4940.94860904 -4879.49968842
entropy T*S EENTRO = 0.01694477
eigenvalues EBANDS = -613.53743211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56914545 eV
energy without entropy = -91.58609022 energy(sigma->0) = -91.57479371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3830923E+00 (-0.5530768E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0704771 magnetization
Broyden mixing:
rms(total) = 0.16348E+00 rms(broyden)= 0.16347E+00
rms(prec ) = 0.22349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1913 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3053.46724991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69800438
PAW double counting = 5720.37152293 -5658.93640318
entropy T*S EENTRO = 0.01477898
eigenvalues EBANDS = -598.56816986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18605314 eV
energy without entropy = -91.20083212 energy(sigma->0) = -91.19097947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8440378E-01 (-0.1340993E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0729593 magnetization
Broyden mixing:
rms(total) = 0.42509E-01 rms(broyden)= 0.42488E-01
rms(prec ) = 0.86536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
2.4559 1.0994 1.0994 1.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3069.43377112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69665491
PAW double counting = 6029.53108929 -5968.15036339
entropy T*S EENTRO = 0.01449574
eigenvalues EBANDS = -583.46121829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10164936 eV
energy without entropy = -91.11614510 energy(sigma->0) = -91.10648127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9222413E-02 (-0.4757204E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0620938 magnetization
Broyden mixing:
rms(total) = 0.31006E-01 rms(broyden)= 0.30993E-01
rms(prec ) = 0.53771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
2.4588 2.4588 0.9352 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3079.79896809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10202623
PAW double counting = 6045.46762131 -5984.10195086
entropy T*S EENTRO = 0.01456022
eigenvalues EBANDS = -573.47717927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09242695 eV
energy without entropy = -91.10698717 energy(sigma->0) = -91.09728036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4414791E-02 (-0.1230354E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0688532 magnetization
Broyden mixing:
rms(total) = 0.13295E-01 rms(broyden)= 0.13287E-01
rms(prec ) = 0.29471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.8061 2.1583 1.7066 0.9369 1.1528 1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3080.92991730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00682803
PAW double counting = 5961.74772041 -5900.33531576
entropy T*S EENTRO = 0.01446106
eigenvalues EBANDS = -572.30208167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09684174 eV
energy without entropy = -91.11130280 energy(sigma->0) = -91.10166209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3297057E-02 (-0.3581187E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0710784 magnetization
Broyden mixing:
rms(total) = 0.14377E-01 rms(broyden)= 0.14375E-01
rms(prec ) = 0.22371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7695
3.5400 2.6670 1.8378 1.0197 1.0340 1.1439 1.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3083.72745211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08677960
PAW double counting = 5973.58416323 -5912.16426838
entropy T*S EENTRO = 0.01444507
eigenvalues EBANDS = -569.59526972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10013880 eV
energy without entropy = -91.11458386 energy(sigma->0) = -91.10495382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3782809E-02 (-0.2511330E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0668937 magnetization
Broyden mixing:
rms(total) = 0.53499E-02 rms(broyden)= 0.53433E-02
rms(prec ) = 0.97156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
4.3650 2.5528 2.2345 1.1331 1.1331 1.0018 1.0018 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3085.47492855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11213984
PAW double counting = 5978.77046386 -5917.35532432
entropy T*S EENTRO = 0.01444580
eigenvalues EBANDS = -567.87218174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10392161 eV
energy without entropy = -91.11836741 energy(sigma->0) = -91.10873688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2612329E-02 (-0.6106824E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0661884 magnetization
Broyden mixing:
rms(total) = 0.56278E-02 rms(broyden)= 0.56267E-02
rms(prec ) = 0.79269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9057
5.3006 2.5642 2.5642 1.5286 0.9048 1.0840 1.0840 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.28632417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13487373
PAW double counting = 5989.66978827 -5928.25641735
entropy T*S EENTRO = 0.01444295
eigenvalues EBANDS = -567.08436087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10653394 eV
energy without entropy = -91.12097689 energy(sigma->0) = -91.11134825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2652246E-02 (-0.3242740E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0666833 magnetization
Broyden mixing:
rms(total) = 0.32222E-02 rms(broyden)= 0.32218E-02
rms(prec ) = 0.44832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
6.4145 2.8277 2.4998 2.0350 1.1265 1.1265 0.9489 0.9489 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.45453901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13098426
PAW double counting = 5986.36824799 -5924.95579405
entropy T*S EENTRO = 0.01446153
eigenvalues EBANDS = -566.91401041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10918618 eV
energy without entropy = -91.12364771 energy(sigma->0) = -91.11400669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9365967E-03 (-0.3429081E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0682930 magnetization
Broyden mixing:
rms(total) = 0.28190E-02 rms(broyden)= 0.28170E-02
rms(prec ) = 0.36477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
6.6636 3.1036 2.5745 1.9840 1.1551 1.1551 1.2835 1.1643 1.1643 0.9286
0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.22167564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11266461
PAW double counting = 5978.36830150 -5916.95259259
entropy T*S EENTRO = 0.01445115
eigenvalues EBANDS = -567.13273532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11012278 eV
energy without entropy = -91.12457393 energy(sigma->0) = -91.11493983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4890159E-03 (-0.1358636E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0675194 magnetization
Broyden mixing:
rms(total) = 0.96674E-03 rms(broyden)= 0.96502E-03
rms(prec ) = 0.13386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
7.1204 3.4322 2.5389 2.3312 1.7050 1.1025 1.1025 1.1065 1.1065 0.9256
0.9256 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.29243089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11680688
PAW double counting = 5982.18125109 -5920.76679871
entropy T*S EENTRO = 0.01443620
eigenvalues EBANDS = -567.06533988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11061179 eV
energy without entropy = -91.12504800 energy(sigma->0) = -91.11542386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1775144E-03 (-0.2462529E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0675426 magnetization
Broyden mixing:
rms(total) = 0.72392E-03 rms(broyden)= 0.72382E-03
rms(prec ) = 0.94490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0650
7.4188 4.0693 2.5061 2.5061 1.9319 1.1026 1.1026 1.1513 1.1513 1.0302
1.0302 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.24088178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11426715
PAW double counting = 5981.77724332 -5920.36226589
entropy T*S EENTRO = 0.01444191
eigenvalues EBANDS = -567.11505753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11078931 eV
energy without entropy = -91.12523122 energy(sigma->0) = -91.11560328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7767974E-04 (-0.1478986E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0674876 magnetization
Broyden mixing:
rms(total) = 0.20201E-03 rms(broyden)= 0.20114E-03
rms(prec ) = 0.32224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0488
7.6713 4.3396 2.5639 2.5639 1.5994 1.5994 1.1144 1.1144 1.1717 1.1717
0.9771 0.9771 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.23863215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11459329
PAW double counting = 5982.18280460 -5920.76803855
entropy T*S EENTRO = 0.01445104
eigenvalues EBANDS = -567.11750873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11086699 eV
energy without entropy = -91.12531803 energy(sigma->0) = -91.11568400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3467324E-04 (-0.3783564E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0675156 magnetization
Broyden mixing:
rms(total) = 0.14456E-03 rms(broyden)= 0.14449E-03
rms(prec ) = 0.20969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0566
7.8371 4.6483 2.7392 2.3766 1.9813 1.9813 1.1049 1.1049 1.1573 1.1573
1.0284 1.0284 0.9493 0.9493 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.23367919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11424649
PAW double counting = 5982.19285872 -5920.77813007
entropy T*S EENTRO = 0.01444885
eigenvalues EBANDS = -567.12210997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11090166 eV
energy without entropy = -91.12535051 energy(sigma->0) = -91.11571795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1748879E-04 (-0.1937002E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0675350 magnetization
Broyden mixing:
rms(total) = 0.91806E-04 rms(broyden)= 0.91762E-04
rms(prec ) = 0.12239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0825
7.8967 4.9777 2.9432 2.6152 2.0326 1.7032 1.7032 1.1240 1.1240 1.1804
1.1804 1.0314 1.0314 0.9342 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.23602352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11444287
PAW double counting = 5982.33315540 -5920.91846003
entropy T*S EENTRO = 0.01444728
eigenvalues EBANDS = -567.11994466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11091915 eV
energy without entropy = -91.12536643 energy(sigma->0) = -91.11573491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.6163105E-05 (-0.8404159E-07)
number of electron 50.0000024 magnetization
augmentation part 2.0675350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.06631231
-Hartree energ DENC = -3086.23745555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11461174
PAW double counting = 5982.30963357 -5920.89497136
entropy T*S EENTRO = 0.01444721
eigenvalues EBANDS = -567.11865442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11092531 eV
energy without entropy = -91.12537252 energy(sigma->0) = -91.11574105
--------------------------------------------------------------------------------------------------------
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 -79.7172 2 -79.6386 3 -79.7124 4 -79.7365 5 -93.1072
6 -93.0800 7 -93.1967 8 -93.1018 9 -39.7149 10 -39.6643
11 -39.6528 12 -39.6290 13 -39.7275 14 -39.7346 15 -40.4165
16 -39.6862 17 -39.6510 18 -40.4997
E-fermi : -5.7120 XC(G=0): -2.5768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3551 2.00000
2 -23.8363 2.00000
3 -23.7824 2.00000
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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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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 105.22292 1252.72478 -238.88350 -52.05082 -73.67046 -742.35815
Hartree 814.79890 1695.32069 576.12105 -47.46321 -49.61726 -481.68117
E(xc) -204.84700 -204.24948 -205.11320 -0.02841 -0.13830 -0.67513
Local -1498.59438 -3507.07885 -925.73537 101.54869 119.26124 1198.96476
n-local 14.13713 14.89068 15.73081 0.46042 0.35875 0.53395
augment 7.74615 6.93479 7.89051 -0.13300 0.09354 0.77503
Kinetic 752.21339 733.58969 759.59076 -4.02810 4.22253 24.82179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7898393 -0.3346496 -2.8658921 -1.6944284 0.5100392 0.3810770
in kB -2.8676399 -0.5361680 -4.5916674 -2.7147747 0.8171732 0.6105529
external PRESSURE = -2.6651584 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
-----------------------------------------------------------------------------------------------
-.380E+02 0.191E+03 0.654E+02 0.400E+02 -.208E+03 -.738E+02 -.181E+01 0.166E+02 0.825E+01 0.327E-04 -.103E-03 0.684E-04
-.132E+03 -.414E+02 0.161E+03 0.136E+03 0.426E+02 -.179E+03 -.400E+01 -.159E+01 0.178E+02 0.123E-03 0.935E-04 -.768E-04
0.760E+02 0.652E+02 -.197E+03 -.721E+02 -.714E+02 0.217E+03 -.398E+01 0.631E+01 -.198E+02 -.121E-03 -.767E-04 0.267E-03
0.952E+02 -.142E+03 0.971E+01 -.107E+03 0.149E+03 -.170E+02 0.116E+02 -.643E+01 0.744E+01 0.675E-04 0.190E-03 0.206E-03
0.117E+03 0.145E+03 -.115E+02 -.120E+03 -.147E+03 0.113E+02 0.265E+01 0.174E+01 0.334E+00 -.169E-03 0.458E-04 0.258E-03
-.167E+03 0.809E+02 0.389E+02 0.171E+03 -.813E+02 -.390E+02 -.353E+01 0.355E+00 0.152E+00 0.135E-03 0.663E-04 -.737E-04
0.107E+03 -.897E+02 -.135E+03 -.109E+03 0.911E+02 0.138E+03 0.188E+01 -.135E+01 -.271E+01 -.179E-04 -.142E-03 0.190E-03
-.718E+02 -.161E+03 0.599E+02 0.750E+02 0.163E+03 -.612E+02 -.305E+01 -.182E+01 0.135E+01 0.679E-04 0.780E-04 -.561E-04
0.109E+02 0.423E+02 -.280E+02 -.109E+02 -.450E+02 0.299E+02 0.764E-01 0.266E+01 -.184E+01 -.240E-04 -.420E-04 0.379E-04
0.461E+02 0.149E+02 0.276E+02 -.486E+02 -.148E+02 -.298E+02 0.249E+01 -.138E+00 0.201E+01 -.424E-04 -.638E-05 0.997E-05
-.305E+02 0.246E+02 0.404E+02 0.317E+02 -.260E+02 -.431E+02 -.123E+01 0.131E+01 0.270E+01 0.298E-04 -.252E-04 -.546E-04
-.459E+02 0.781E+01 -.293E+02 0.480E+02 -.777E+01 0.318E+02 -.205E+01 -.153E+00 -.240E+01 0.501E-04 0.966E-05 0.422E-04
0.512E+02 -.157E+02 -.105E+02 -.543E+02 0.162E+02 0.102E+02 0.313E+01 -.581E+00 0.196E+00 -.354E-04 -.598E-05 0.441E-04
-.641E+01 -.239E+02 -.489E+02 0.769E+01 0.251E+02 0.516E+02 -.124E+01 -.122E+01 -.268E+01 0.853E-05 0.168E-04 0.545E-04
0.135E+00 -.294E+02 0.229E+02 0.229E+01 0.325E+02 -.260E+02 -.262E+01 -.290E+01 0.314E+01 0.126E-04 0.200E-04 0.197E-04
-.941E+00 -.308E+02 0.452E+02 0.242E+00 0.323E+02 -.480E+02 0.390E+00 -.151E+01 0.286E+01 0.155E-04 0.427E-04 -.465E-04
-.383E+02 -.347E+02 -.185E+02 0.404E+02 0.364E+02 0.204E+02 -.208E+01 -.166E+01 -.174E+01 0.488E-05 0.328E-04 0.944E-05
0.281E+02 -.153E+02 -.405E+01 -.308E+02 0.127E+02 0.708E+01 0.273E+01 0.291E+01 -.313E+01 0.219E-04 0.437E-04 0.124E-04
-----------------------------------------------------------------------------------------------
0.706E+00 -.125E+02 -.119E+02 -.711E-14 -.782E-13 -.959E-13 -.710E+00 0.125E+02 0.119E+02 0.159E-03 0.238E-03 0.913E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69749 2.23971 4.91758 0.166613 -0.010903 -0.132017
5.62907 4.65649 4.05917 0.246828 -0.353249 -0.116537
3.24294 3.52367 6.78017 -0.024696 0.118779 0.186660
3.70357 5.80986 5.42683 -0.231626 -0.008530 0.104480
3.30888 2.22045 5.78325 -0.080930 -0.015366 0.054337
6.01080 3.11856 4.46514 0.078072 -0.027885 -0.040905
2.97995 5.14637 6.75088 0.088443 0.053487 -0.163290
5.03763 6.10300 4.51089 0.092285 -0.002862 0.094482
3.27614 1.00065 6.62399 0.033013 -0.048590 0.019874
2.15736 2.28322 4.85234 -0.090075 -0.054913 -0.127793
6.57765 2.50737 3.24248 0.048771 -0.149217 0.004246
6.97315 3.18114 5.59637 0.066246 -0.108830 0.057950
1.52088 5.41938 6.65555 0.008504 0.008098 -0.037949
3.56097 5.71586 7.99410 0.033498 0.006937 0.001551
3.49714 8.28073 4.31389 -0.198896 0.198200 0.058542
4.82236 6.80121 3.22519 -0.309265 0.059239 0.021287
6.00946 6.87005 5.32946 0.086957 0.013214 0.111316
3.09542 7.84744 4.78330 -0.013742 0.322390 -0.096234
-----------------------------------------------------------------------------------
total drift: -0.003642 0.005293 -0.004303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1109253137 eV
energy without entropy= -91.1253725235 energy(sigma->0) = -91.11574105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.236 2.986 0.005 4.227
3 1.238 2.972 0.005 4.215
4 1.233 2.980 0.005 4.218
5 0.674 0.965 0.311 1.949
6 0.673 0.962 0.311 1.945
7 0.672 0.954 0.304 1.930
8 0.674 0.964 0.314 1.953
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 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 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.77 1.26 26.20
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.875
User time (sec): 157.052
System time (sec): 0.824
Elapsed time (sec): 158.041
Maximum memory used (kb): 888300.
Average memory used (kb): N/A
Minor page faults: 166824
Major page faults: 0
Voluntary context switches: 2548