./iterations/neb0_image04_iter105_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 01:22:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.235 0.490- 5 1.64 6 1.65
2 0.519 0.486 0.403- 6 1.64 8 1.65
3 0.322 0.356 0.682- 7 1.64 5 1.65
4 0.343 0.603 0.578- 18 0.97 7 1.66
5 0.329 0.228 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.529 0.651 0.401- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.330 0.102 0.657- 5 1.49
10 0.211 0.233 0.485- 5 1.50
11 0.644 0.284 0.319- 6 1.48
12 0.684 0.352 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.406 0.735 0.394- 8 1.49
16 0.594 0.682 0.270- 8 1.49
17 0.606 0.702 0.518- 8 1.50
18 0.293 0.679 0.543- 4 0.97
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)
0.467368350 0.234560280 0.490094100
0.518573300 0.486459910 0.403022760
0.321625900 0.355987020 0.681805230
0.342831360 0.602895850 0.578135610
0.328955750 0.228198280 0.577289040
0.583310200 0.340970560 0.441210090
0.278299620 0.512824580 0.701857320
0.528915930 0.651051370 0.400500880
0.329874890 0.102010220 0.656521210
0.210995420 0.232685340 0.485404890
0.644275990 0.284084420 0.319365520
0.683509870 0.351614950 0.551089760
0.130644750 0.532034460 0.692693580
0.342122610 0.559962890 0.826831050
0.405911320 0.734594460 0.394334980
0.594353860 0.682410340 0.269867350
0.605924230 0.701641730 0.518343390
0.292592770 0.678531300 0.542691230
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)
0.46736835 0.23456028 0.49009410
0.51857330 0.48645991 0.40302276
0.32162590 0.35598702 0.68180523
0.34283136 0.60289585 0.57813561
0.32895575 0.22819828 0.57728904
0.58331020 0.34097056 0.44121009
0.27829962 0.51282458 0.70185732
0.52891593 0.65105137 0.40050088
0.32987489 0.10201022 0.65652121
0.21099542 0.23268534 0.48540489
0.64427599 0.28408442 0.31936552
0.68350987 0.35161495 0.55108976
0.13064475 0.53203446 0.69269358
0.34212261 0.55996289 0.82683105
0.40591132 0.73459446 0.39433498
0.59435386 0.68241034 0.26986735
0.60592423 0.70164173 0.51834339
0.29259277 0.67853130 0.54269123
position of ions in cartesian coordinates (Angst):
4.67368350 2.34560280 4.90094100
5.18573300 4.86459910 4.03022760
3.21625900 3.55987020 6.81805230
3.42831360 6.02895850 5.78135610
3.28955750 2.28198280 5.77289040
5.83310200 3.40970560 4.41210090
2.78299620 5.12824580 7.01857320
5.28915930 6.51051370 4.00500880
3.29874890 1.02010220 6.56521210
2.10995420 2.32685340 4.85404890
6.44275990 2.84084420 3.19365520
6.83509870 3.51614950 5.51089760
1.30644750 5.32034460 6.92693580
3.42122610 5.59962890 8.26831050
4.05911320 7.34594460 3.94334980
5.94353860 6.82410340 2.69867350
6.05924230 7.01641730 5.18343390
2.92592770 6.78531300 5.42691230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3700972E+03 (-0.1431180E+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 = 1044.08915871
-Hartree energ DENC = -2837.50562147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19261161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153076
eigenvalues EBANDS = -269.40529384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.09720377 eV
energy without entropy = 370.09567300 energy(sigma->0) = 370.09669351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662078E+03 (-0.3542302E+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 = 1044.08915871
-Hartree energ DENC = -2837.50562147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19261161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00340697
eigenvalues EBANDS = -635.61495853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88941528 eV
energy without entropy = 3.88600831 energy(sigma->0) = 3.88827962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9919992E+02 (-0.9888193E+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 = 1044.08915871
-Hartree energ DENC = -2837.50562147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19261161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02346836
eigenvalues EBANDS = -734.83493507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.31049987 eV
energy without entropy = -95.33396823 energy(sigma->0) = -95.31832265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512545E+01 (-0.4501818E+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 = 1044.08915871
-Hartree energ DENC = -2837.50562147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19261161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03537162
eigenvalues EBANDS = -739.35938328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82304483 eV
energy without entropy = -99.85841644 energy(sigma->0) = -99.83483537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8839884E-01 (-0.8835869E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6660620 magnetization
Broyden mixing:
rms(total) = 0.22145E+01 rms(broyden)= 0.22135E+01
rms(prec ) = 0.27229E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -2837.50562147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19261161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03458098
eigenvalues EBANDS = -739.44699149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91144367 eV
energy without entropy = -99.94602465 energy(sigma->0) = -99.92297066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8493614E+01 (-0.2992327E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1116363 magnetization
Broyden mixing:
rms(total) = 0.11590E+01 rms(broyden)= 0.11586E+01
rms(prec ) = 0.12954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -2939.69589641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82644852
PAW double counting = 3097.18590259 -3035.58241728
entropy T*S EENTRO = 0.02393538
eigenvalues EBANDS = -633.90011287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41783016 eV
energy without entropy = -91.44176554 energy(sigma->0) = -91.42580862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8541537E+00 (-0.1723852E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0255143 magnetization
Broyden mixing:
rms(total) = 0.47916E+00 rms(broyden)= 0.47910E+00
rms(prec ) = 0.58819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1251 1.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -2966.55373320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92714190
PAW double counting = 4712.72471934 -4651.23977779
entropy T*S EENTRO = 0.02060258
eigenvalues EBANDS = -608.16693922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56367649 eV
energy without entropy = -90.58427907 energy(sigma->0) = -90.57054401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3984354E+00 (-0.5590793E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0465330 magnetization
Broyden mixing:
rms(total) = 0.16334E+00 rms(broyden)= 0.16332E+00
rms(prec ) = 0.22873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1862 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -2982.38138126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18657376
PAW double counting = 5432.94160077 -5371.46365731
entropy T*S EENTRO = 0.01713090
eigenvalues EBANDS = -593.18981783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16524108 eV
energy without entropy = -90.18237198 energy(sigma->0) = -90.17095138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9437856E-01 (-0.1316843E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0501337 magnetization
Broyden mixing:
rms(total) = 0.43945E-01 rms(broyden)= 0.43923E-01
rms(prec ) = 0.92054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.4077 1.1074 1.1074 1.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -2998.56041324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18525949
PAW double counting = 5714.80470761 -5653.37807123
entropy T*S EENTRO = 0.01401659
eigenvalues EBANDS = -577.86067164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07086251 eV
energy without entropy = -90.08487910 energy(sigma->0) = -90.07553471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9559071E-02 (-0.6044561E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0382076 magnetization
Broyden mixing:
rms(total) = 0.35767E-01 rms(broyden)= 0.35750E-01
rms(prec ) = 0.60431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
2.2941 2.2941 0.9381 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3008.38885171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58465414
PAW double counting = 5748.20558193 -5686.79390272
entropy T*S EENTRO = 0.01256425
eigenvalues EBANDS = -568.40565924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06130344 eV
energy without entropy = -90.07386769 energy(sigma->0) = -90.06549152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4045773E-02 (-0.1504016E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0447215 magnetization
Broyden mixing:
rms(total) = 0.14365E-01 rms(broyden)= 0.14360E-01
rms(prec ) = 0.34266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
2.6005 2.1464 0.9727 1.1986 1.1800 1.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3008.88680400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47673977
PAW double counting = 5675.68543574 -5614.22717167
entropy T*S EENTRO = 0.01265286
eigenvalues EBANDS = -567.85051183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06534921 eV
energy without entropy = -90.07800207 energy(sigma->0) = -90.06956683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1893273E-02 (-0.5519878E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0459817 magnetization
Broyden mixing:
rms(total) = 0.14485E-01 rms(broyden)= 0.14481E-01
rms(prec ) = 0.25723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
2.6877 2.6877 0.9481 1.1941 1.1941 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3011.82105548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57553946
PAW double counting = 5686.31554036 -5624.85143530
entropy T*S EENTRO = 0.01253082
eigenvalues EBANDS = -565.02267225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06724249 eV
energy without entropy = -90.07977331 energy(sigma->0) = -90.07141943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3117581E-02 (-0.2214571E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0437801 magnetization
Broyden mixing:
rms(total) = 0.78733E-02 rms(broyden)= 0.78713E-02
rms(prec ) = 0.15633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
3.8716 2.4260 2.2942 0.9321 1.0932 1.0932 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3013.05187338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58275805
PAW double counting = 5679.06378759 -5617.59747208
entropy T*S EENTRO = 0.01232291
eigenvalues EBANDS = -563.80419307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07036007 eV
energy without entropy = -90.08268298 energy(sigma->0) = -90.07446771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4050953E-02 (-0.1570855E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0425705 magnetization
Broyden mixing:
rms(total) = 0.69023E-02 rms(broyden)= 0.68999E-02
rms(prec ) = 0.10093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
4.3565 2.4158 2.4158 1.1751 1.1751 1.0472 0.8808 0.9327 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.71503359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62626153
PAW double counting = 5693.56543201 -5632.09843889
entropy T*S EENTRO = 0.01225552
eigenvalues EBANDS = -562.18919750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07441102 eV
energy without entropy = -90.08666654 energy(sigma->0) = -90.07849619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2227919E-02 (-0.3014842E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0420942 magnetization
Broyden mixing:
rms(total) = 0.45214E-02 rms(broyden)= 0.45208E-02
rms(prec ) = 0.68644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8502
5.7364 2.7106 2.1731 1.6686 1.0921 1.0921 1.1306 1.1306 0.9338 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3015.00792980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62760660
PAW double counting = 5689.61837715 -5628.15328881
entropy T*S EENTRO = 0.01227984
eigenvalues EBANDS = -561.89799383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07663894 eV
energy without entropy = -90.08891878 energy(sigma->0) = -90.08073222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1804037E-02 (-0.7854322E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0436799 magnetization
Broyden mixing:
rms(total) = 0.34637E-02 rms(broyden)= 0.34597E-02
rms(prec ) = 0.48052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
6.0277 2.8499 2.4070 1.7987 1.1020 1.1020 1.1580 1.1580 0.9645 0.9364
0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.89976834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60988082
PAW double counting = 5682.90254931 -5621.43463450
entropy T*S EENTRO = 0.01232570
eigenvalues EBANDS = -561.99310587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07844298 eV
energy without entropy = -90.09076868 energy(sigma->0) = -90.08255155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.9290405E-03 (-0.2097386E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0434751 magnetization
Broyden mixing:
rms(total) = 0.14745E-02 rms(broyden)= 0.14737E-02
rms(prec ) = 0.19568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9556
6.6734 3.5435 2.5272 2.1221 1.1094 1.1094 1.4217 1.1583 1.1583 0.9186
0.9186 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.95044356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61056999
PAW double counting = 5686.32644567 -5624.85982829
entropy T*S EENTRO = 0.01229055
eigenvalues EBANDS = -561.94271629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07937202 eV
energy without entropy = -90.09166257 energy(sigma->0) = -90.08346887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3921888E-03 (-0.6626292E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0434567 magnetization
Broyden mixing:
rms(total) = 0.93060E-03 rms(broyden)= 0.93010E-03
rms(prec ) = 0.12077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.2485 3.8585 2.5099 2.5099 1.7137 1.0842 1.0842 1.1217 1.1217 0.9626
0.9626 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.92843631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60821428
PAW double counting = 5686.54031676 -5625.07371927
entropy T*S EENTRO = 0.01229386
eigenvalues EBANDS = -561.96274344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07976421 eV
energy without entropy = -90.09205807 energy(sigma->0) = -90.08386216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1603959E-03 (-0.1927823E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0432949 magnetization
Broyden mixing:
rms(total) = 0.40490E-03 rms(broyden)= 0.40477E-03
rms(prec ) = 0.55381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0674
7.6677 4.3769 2.6307 2.4842 2.0851 1.5516 1.1047 1.1047 1.1503 1.1503
0.9607 0.9607 0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.92088072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60844361
PAW double counting = 5687.74479253 -5626.27832874
entropy T*S EENTRO = 0.01229715
eigenvalues EBANDS = -561.97055834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07992460 eV
energy without entropy = -90.09222175 energy(sigma->0) = -90.08402365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.7055340E-04 (-0.1037294E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0432609 magnetization
Broyden mixing:
rms(total) = 0.29575E-03 rms(broyden)= 0.29562E-03
rms(prec ) = 0.35124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.7378 4.5381 2.7258 2.3331 2.3331 1.7798 1.0970 1.0970 1.1232 1.1232
0.9664 0.9664 0.8805 0.8805 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.91709452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60857767
PAW double counting = 5687.86171062 -5626.39509174
entropy T*S EENTRO = 0.01230104
eigenvalues EBANDS = -561.97470814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07999516 eV
energy without entropy = -90.09229620 energy(sigma->0) = -90.08409550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1208901E-04 (-0.2959949E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0432922 magnetization
Broyden mixing:
rms(total) = 0.28679E-03 rms(broyden)= 0.28673E-03
rms(prec ) = 0.35725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0059
7.7770 4.8613 2.9125 2.5764 2.0857 1.6067 1.1120 1.1120 1.1324 1.1324
1.1130 1.1130 0.9273 0.9273 0.8528 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.91688289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60850809
PAW double counting = 5687.49543992 -5626.02872988
entropy T*S EENTRO = 0.01230163
eigenvalues EBANDS = -561.97495402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08000725 eV
energy without entropy = -90.09230888 energy(sigma->0) = -90.08410779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.6211994E-05 (-0.1110124E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0432922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.08915871
-Hartree energ DENC = -3014.91374344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60830377
PAW double counting = 5687.35926647 -5625.89252926
entropy T*S EENTRO = 0.01229940
eigenvalues EBANDS = -561.97792030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08001346 eV
energy without entropy = -90.09231286 energy(sigma->0) = -90.08411326
--------------------------------------------------------------------------------------------------------
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 -79.6151 2 -79.4613 3 -79.7809 4 -79.8419 5 -93.1564
6 -92.9808 7 -93.1703 8 -92.5384 9 -39.6983 10 -39.6323
11 -39.5029 12 -39.5333 13 -39.8498 14 -39.7513 15 -39.5592
16 -39.1513 17 -39.3944 18 -44.1086
E-fermi : -5.5945 XC(G=0): -2.6186 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3983 2.00000
2 -23.9876 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.013 -0.017 -0.045 0.062 -10.318 0.059 -0.082 12.751
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total augmentation occupancy for first ion, spin component: 1
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-0.018 -0.008 0.061 -0.084 0.395 0.017 -0.023 0.072
------------------------ 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 -55.95205 1212.33370 -112.29465 -42.31101 -131.33395 -679.08597
Hartree 711.68983 1599.49529 703.72812 -20.81953 -69.54368 -491.95399
E(xc) -204.38398 -203.53296 -204.50580 -0.06694 -0.25323 -0.45926
Local -1241.21083 -3356.78136 -1186.56429 55.06763 190.36741 1161.11166
n-local 15.13538 17.05139 16.18333 -1.36380 -0.12759 1.35200
augment 7.75029 5.97815 8.07414 0.69049 0.61203 0.14855
Kinetic 757.69712 713.84798 766.13026 9.38302 10.27023 7.18263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7411896 -4.0747478 -1.7158352 0.5798636 -0.0087745 -1.7043784
in kB -2.7896945 -6.5284685 -2.7490723 0.9290444 -0.0140584 -2.7307165
external PRESSURE = -4.0224118 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.194E+03 0.641E+02 0.591E+02 -.213E+03 -.720E+02 -.537E+01 0.191E+02 0.779E+01 0.264E-03 -.879E-03 -.322E-03
-.451E+02 -.345E+02 0.140E+03 0.310E+02 0.311E+02 -.147E+03 0.142E+02 0.319E+01 0.740E+01 0.571E-03 0.374E-03 0.138E-03
0.566E+02 0.754E+02 -.178E+03 -.490E+02 -.821E+02 0.194E+03 -.773E+01 0.668E+01 -.162E+02 0.781E-04 -.255E-03 0.149E-03
0.325E+02 -.137E+03 -.108E+02 -.143E+01 0.124E+03 0.225E+01 -.313E+02 0.132E+02 0.872E+01 0.574E-03 0.379E-03 -.332E-04
0.113E+03 0.146E+03 -.764E+01 -.115E+03 -.148E+03 0.679E+01 0.204E+01 0.239E+01 0.884E+00 0.185E-03 -.481E-04 -.414E-04
-.169E+03 0.583E+02 0.424E+02 0.173E+03 -.591E+02 -.431E+02 -.410E+01 0.922E+00 0.637E+00 0.126E-03 -.810E-03 0.104E-03
0.108E+03 -.661E+02 -.144E+03 -.109E+03 0.687E+02 0.146E+03 0.153E+01 -.251E+01 -.170E+01 0.121E-03 0.813E-04 -.201E-03
-.563E+02 -.147E+03 0.599E+02 0.590E+02 0.152E+03 -.615E+02 -.239E+01 -.480E+01 0.155E+01 -.313E-05 0.758E-03 0.308E-04
0.913E+01 0.432E+02 -.253E+02 -.908E+01 -.458E+02 0.270E+02 -.291E-01 0.269E+01 -.168E+01 -.161E-04 -.895E-04 -.146E-04
0.453E+02 0.157E+02 0.270E+02 -.477E+02 -.156E+02 -.289E+02 0.245E+01 -.849E-01 0.192E+01 -.472E-04 -.377E-04 -.301E-04
-.319E+02 0.222E+02 0.404E+02 0.333E+02 -.235E+02 -.432E+02 -.133E+01 0.124E+01 0.268E+01 0.594E-04 -.107E-03 -.361E-04
-.469E+02 0.443E+01 -.271E+02 0.490E+02 -.409E+01 0.294E+02 -.211E+01 -.184E+00 -.231E+01 0.871E-04 -.423E-04 0.150E-04
0.511E+02 -.111E+02 -.117E+02 -.542E+02 0.114E+02 0.116E+02 0.310E+01 -.410E+00 0.232E+00 -.686E-04 0.140E-04 0.208E-04
-.810E+01 -.198E+02 -.488E+02 0.940E+01 0.207E+02 0.517E+02 -.145E+01 -.105E+01 -.270E+01 0.495E-05 0.572E-04 0.515E-04
0.204E+02 -.378E+02 0.219E+02 -.230E+02 0.395E+02 -.223E+02 0.241E+01 -.181E+01 0.183E+00 0.213E-04 0.844E-04 0.304E-04
-.219E+02 -.211E+02 0.386E+02 0.235E+02 0.218E+02 -.412E+02 -.129E+01 -.639E+00 0.270E+01 0.252E-04 0.930E-04 -.258E-04
-.334E+02 -.289E+02 -.224E+02 0.351E+02 0.299E+02 0.246E+02 -.153E+01 -.106E+01 -.245E+01 -.399E-04 0.805E-04 -.209E-04
0.592E+02 -.855E+02 0.310E+02 -.631E+02 0.917E+02 -.340E+02 0.402E+01 -.641E+01 0.315E+01 0.180E-03 -.153E-03 0.109E-03
-----------------------------------------------------------------------------------------------
0.289E+02 -.305E+02 -.108E+02 0.142E-13 -.711E-13 0.711E-14 -.289E+02 0.305E+02 0.108E+02 0.212E-02 -.500E-03 -.766E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67368 2.34560 4.90094 -0.022454 0.084759 -0.054649
5.18573 4.86460 4.03023 -0.011375 -0.148250 -0.009213
3.21626 3.55987 6.81805 -0.102333 -0.027312 -0.009489
3.42831 6.02896 5.78136 -0.244298 0.182533 0.161966
3.28956 2.28198 5.77289 -0.136911 0.033430 0.036073
5.83310 3.40971 4.41210 -0.039590 0.029262 -0.060961
2.78300 5.12825 7.01857 0.071844 0.074461 -0.166012
5.28916 6.51051 4.00501 0.329184 0.220784 -0.068663
3.29875 1.02010 6.56521 0.014907 0.093746 0.001205
2.10995 2.32685 4.85405 0.080144 0.011553 0.043758
6.44276 2.84084 3.19366 0.083623 -0.100181 -0.141107
6.83510 3.51615 5.51090 -0.010693 0.149142 0.008785
1.30645 5.32034 6.92694 -0.040355 -0.110011 0.229702
3.42123 5.59963 8.26831 -0.147003 -0.091863 0.216990
4.05911 7.34594 3.94335 -0.201343 -0.141704 -0.222244
5.94354 6.82410 2.69867 0.241011 0.035754 0.063308
6.05924 7.01642 5.18343 0.102062 -0.060755 -0.153422
2.92593 6.78531 5.42691 0.033579 -0.235346 0.123973
-----------------------------------------------------------------------------------
total drift: -0.023336 -0.004194 0.006897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0800134573 eV
energy without entropy= -90.0923128552 energy(sigma->0) = -90.08411326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.972 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.236 2.972 0.005 4.212
4 1.246 2.954 0.010 4.210
5 0.671 0.954 0.304 1.928
6 0.670 0.958 0.309 1.937
7 0.676 0.962 0.299 1.936
8 0.681 0.965 0.209 1.855
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.963
User time (sec): 159.131
System time (sec): 0.832
Elapsed time (sec): 160.363
Maximum memory used (kb): 890608.
Average memory used (kb): N/A
Minor page faults: 157031
Major page faults: 0
Voluntary context switches: 4738