./iterations/neb0_image08_iter224_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 06:57:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.225 0.493- 6 1.64 5 1.64
2 0.593 0.457 0.418- 6 1.64 8 1.64
3 0.313 0.349 0.676- 5 1.65 7 1.65
4 0.375 0.570 0.534- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.448- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.662- 5 1.48
10 0.219 0.216 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.284 0.565- 6 1.49
13 0.157 0.553 0.659- 7 1.49
14 0.366 0.569 0.791- 7 1.49
15 0.311 0.910 0.475- 18 0.76
16 0.472 0.654 0.317- 8 1.49
17 0.600 0.687 0.527- 8 1.49
18 0.270 0.847 0.463- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472056820 0.225265620 0.493205210
0.593077570 0.456650180 0.417798660
0.313059060 0.349037760 0.676284080
0.374502350 0.570099480 0.533888030
0.330741170 0.218770330 0.576594820
0.613673570 0.296984760 0.451362940
0.300350760 0.513382490 0.669078110
0.511870430 0.596349580 0.448397800
0.331833660 0.097001610 0.661516070
0.219317440 0.215891620 0.477898770
0.663282640 0.230171360 0.328231880
0.710302030 0.284482200 0.564545970
0.157363650 0.553092320 0.659243700
0.365913270 0.568528180 0.790999760
0.310906880 0.909598020 0.474787650
0.471937300 0.653531340 0.317051160
0.599783490 0.686726930 0.527411030
0.270114170 0.846954110 0.462762090
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)
0.47205682 0.22526562 0.49320521
0.59307757 0.45665018 0.41779866
0.31305906 0.34903776 0.67628408
0.37450235 0.57009948 0.53388803
0.33074117 0.21877033 0.57659482
0.61367357 0.29698476 0.45136294
0.30035076 0.51338249 0.66907811
0.51187043 0.59634958 0.44839780
0.33183366 0.09700161 0.66151607
0.21931744 0.21589162 0.47789877
0.66328264 0.23017136 0.32823188
0.71030203 0.28448220 0.56454597
0.15736365 0.55309232 0.65924370
0.36591327 0.56852818 0.79099976
0.31090688 0.90959802 0.47478765
0.47193730 0.65353134 0.31705116
0.59978349 0.68672693 0.52741103
0.27011417 0.84695411 0.46276209
position of ions in cartesian coordinates (Angst):
4.72056820 2.25265620 4.93205210
5.93077570 4.56650180 4.17798660
3.13059060 3.49037760 6.76284080
3.74502350 5.70099480 5.33888030
3.30741170 2.18770330 5.76594820
6.13673570 2.96984760 4.51362940
3.00350760 5.13382490 6.69078110
5.11870430 5.96349580 4.48397800
3.31833660 0.97001610 6.61516070
2.19317440 2.15891620 4.77898770
6.63282640 2.30171360 3.28231880
7.10302030 2.84482200 5.64545970
1.57363650 5.53092320 6.59243700
3.65913270 5.68528180 7.90999760
3.10906880 9.09598020 4.74787650
4.71937300 6.53531340 3.17051160
5.99783490 6.86726930 5.27411030
2.70114170 8.46954110 4.62762090
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4063 (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) : 0.3735320E+03 (-0.1427909E+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 = 1066.62520677
-Hartree energ DENC = -2858.44403899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03778044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00650960
eigenvalues EBANDS = -267.41831200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.53196381 eV
energy without entropy = 373.52545422 energy(sigma->0) = 373.52979395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708648E+03 (-0.3591643E+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 = 1066.62520677
-Hartree energ DENC = -2858.44403899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03778044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00651302
eigenvalues EBANDS = -638.28307136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.66720787 eV
energy without entropy = 2.66069486 energy(sigma->0) = 2.66503687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9931033E+02 (-0.9900644E+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 = 1066.62520677
-Hartree energ DENC = -2858.44403899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03778044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01415946
eigenvalues EBANDS = -737.60104473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64311906 eV
energy without entropy = -96.65727852 energy(sigma->0) = -96.64783888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4579720E+01 (-0.4567644E+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 = 1066.62520677
-Hartree energ DENC = -2858.44403899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03778044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720469
eigenvalues EBANDS = -742.18380963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22283873 eV
energy without entropy = -101.24004342 energy(sigma->0) = -101.22857362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9028681E-01 (-0.9023847E-01)
number of electron 49.9999900 magnetization
augmentation part 2.7016451 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.27702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -2858.44403899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03778044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01689581
eigenvalues EBANDS = -742.27378756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31312554 eV
energy without entropy = -101.33002135 energy(sigma->0) = -101.31875748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8666490E+01 (-0.3098351E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1324308 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -2960.32173174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87638710
PAW double counting = 3152.89547917 -3091.28687742
entropy T*S EENTRO = 0.01888280
eigenvalues EBANDS = -637.08913313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64663526 eV
energy without entropy = -92.66551806 energy(sigma->0) = -92.65292953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8583354E+00 (-0.1724734E+00)
number of electron 49.9999919 magnetization
augmentation part 2.0468222 magnetization
Broyden mixing:
rms(total) = 0.47935E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1167 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -2986.57489339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05099486
PAW double counting = 4858.48539512 -4797.00100100
entropy T*S EENTRO = 0.01618484
eigenvalues EBANDS = -612.02533825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78829987 eV
energy without entropy = -91.80448470 energy(sigma->0) = -91.79369481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3738720E+00 (-0.5458129E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0656981 magnetization
Broyden mixing:
rms(total) = 0.16104E+00 rms(broyden)= 0.16103E+00
rms(prec ) = 0.21942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1904 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3002.08532191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35493059
PAW double counting = 5629.55983755 -5568.08675286
entropy T*S EENTRO = 0.01429155
eigenvalues EBANDS = -597.43177080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41442792 eV
energy without entropy = -91.42871946 energy(sigma->0) = -91.41919177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7955922E-01 (-0.1301962E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0677933 magnetization
Broyden mixing:
rms(total) = 0.41804E-01 rms(broyden)= 0.41783E-01
rms(prec ) = 0.83930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.4419 1.0972 1.0972 1.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3017.65586122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35239394
PAW double counting = 5925.12653247 -5863.70646049
entropy T*S EENTRO = 0.01415378
eigenvalues EBANDS = -582.72598514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33486870 eV
energy without entropy = -91.34902248 energy(sigma->0) = -91.33958663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7839026E-02 (-0.4406715E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0573787 magnetization
Broyden mixing:
rms(total) = 0.29865E-01 rms(broyden)= 0.29854E-01
rms(prec ) = 0.52138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.4936 2.4936 0.9517 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3027.46287808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74235462
PAW double counting = 5939.40085068 -5877.99561780
entropy T*S EENTRO = 0.01448670
eigenvalues EBANDS = -573.28658375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32702967 eV
energy without entropy = -91.34151637 energy(sigma->0) = -91.33185857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4856426E-02 (-0.1292705E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0646884 magnetization
Broyden mixing:
rms(total) = 0.14313E-01 rms(broyden)= 0.14304E-01
rms(prec ) = 0.29145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
2.8450 1.9815 1.9815 0.9408 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3028.59719209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64469006
PAW double counting = 5857.16868803 -5795.71633280
entropy T*S EENTRO = 0.01448121
eigenvalues EBANDS = -572.10657846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33188610 eV
energy without entropy = -91.34636731 energy(sigma->0) = -91.33671317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2968769E-02 (-0.2657670E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0651022 magnetization
Broyden mixing:
rms(total) = 0.11289E-01 rms(broyden)= 0.11288E-01
rms(prec ) = 0.19103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
3.7006 2.5047 2.1627 1.1637 1.1637 0.9391 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3031.52219624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74374552
PAW double counting = 5876.42836052 -5814.97345843
entropy T*S EENTRO = 0.01447683
eigenvalues EBANDS = -569.28614104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33485487 eV
energy without entropy = -91.34933170 energy(sigma->0) = -91.33968048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3726096E-02 (-0.2472454E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0613490 magnetization
Broyden mixing:
rms(total) = 0.52478E-02 rms(broyden)= 0.52418E-02
rms(prec ) = 0.91213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8485
4.3181 2.5001 2.2316 1.4480 0.9691 1.0288 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.41487452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77650172
PAW double counting = 5883.49636038 -5822.04593042
entropy T*S EENTRO = 0.01454233
eigenvalues EBANDS = -567.42553841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33858097 eV
energy without entropy = -91.35312330 energy(sigma->0) = -91.34342841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3047704E-02 (-0.6955410E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0627196 magnetization
Broyden mixing:
rms(total) = 0.23929E-02 rms(broyden)= 0.23907E-02
rms(prec ) = 0.46262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
5.7822 2.7375 2.3137 1.7485 1.0955 1.0955 0.9323 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.61994754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76209362
PAW double counting = 5880.98105230 -5819.52772512
entropy T*S EENTRO = 0.01457654
eigenvalues EBANDS = -567.21203643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34162867 eV
energy without entropy = -91.35620521 energy(sigma->0) = -91.34648752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1390538E-02 (-0.1403906E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0623893 magnetization
Broyden mixing:
rms(total) = 0.19729E-02 rms(broyden)= 0.19726E-02
rms(prec ) = 0.32734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
6.0053 2.7464 2.0759 2.0759 0.9429 0.9429 1.1374 1.1374 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.82474012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76596745
PAW double counting = 5882.94211224 -5821.49092356
entropy T*S EENTRO = 0.01457778
eigenvalues EBANDS = -567.01037096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34301921 eV
energy without entropy = -91.35759699 energy(sigma->0) = -91.34787847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1062077E-02 (-0.1526128E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0627205 magnetization
Broyden mixing:
rms(total) = 0.11432E-02 rms(broyden)= 0.11418E-02
rms(prec ) = 0.19179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0248
6.8393 3.2681 2.5696 2.0256 1.3142 1.1600 1.1600 0.9258 0.9258 1.0421
1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.74538943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75840504
PAW double counting = 5879.16754626 -5817.71470821
entropy T*S EENTRO = 0.01455168
eigenvalues EBANDS = -567.08484459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34408128 eV
energy without entropy = -91.35863297 energy(sigma->0) = -91.34893185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4119973E-03 (-0.3363301E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0627305 magnetization
Broyden mixing:
rms(total) = 0.11616E-02 rms(broyden)= 0.11615E-02
rms(prec ) = 0.15497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0619
7.1891 3.6567 2.6001 2.1786 1.8536 1.0792 1.0792 1.1435 1.1435 0.9537
0.9537 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.76462815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75893438
PAW double counting = 5880.08837507 -5818.63582895
entropy T*S EENTRO = 0.01455748
eigenvalues EBANDS = -567.06626106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34449328 eV
energy without entropy = -91.35905076 energy(sigma->0) = -91.34934578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1970414E-03 (-0.3518755E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0626281 magnetization
Broyden mixing:
rms(total) = 0.52113E-03 rms(broyden)= 0.52044E-03
rms(prec ) = 0.68946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1038
7.4436 4.3036 2.5931 2.5931 1.8002 1.0807 1.0807 1.1583 1.1583 1.2702
0.9461 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.74114685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75823541
PAW double counting = 5879.45751866 -5818.00487218
entropy T*S EENTRO = 0.01457156
eigenvalues EBANDS = -567.08935489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34469032 eV
energy without entropy = -91.35926189 energy(sigma->0) = -91.34954751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7642402E-04 (-0.7808529E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0625674 magnetization
Broyden mixing:
rms(total) = 0.25038E-03 rms(broyden)= 0.25028E-03
rms(prec ) = 0.33973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1034
7.7726 4.5213 2.6722 2.5303 1.8454 1.8454 1.0737 1.0737 1.1501 1.1501
0.9436 0.9436 0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.73477994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75805950
PAW double counting = 5879.66452827 -5818.21200035
entropy T*S EENTRO = 0.01456808
eigenvalues EBANDS = -567.09550026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34476675 eV
energy without entropy = -91.35933483 energy(sigma->0) = -91.34962277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2321217E-04 (-0.3969515E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0624932 magnetization
Broyden mixing:
rms(total) = 0.18553E-03 rms(broyden)= 0.18540E-03
rms(prec ) = 0.24017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0802
7.8553 4.7342 2.7678 2.5104 1.8610 1.8610 1.0756 1.0756 1.1672 1.1672
1.1580 1.1580 0.9469 0.9469 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.74973399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75897844
PAW double counting = 5880.22717221 -5818.77484708
entropy T*S EENTRO = 0.01456635
eigenvalues EBANDS = -567.08128385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34478996 eV
energy without entropy = -91.35935631 energy(sigma->0) = -91.34964541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.9512194E-05 (-0.1260228E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0624932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.62520677
-Hartree energ DENC = -3033.74487107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75876510
PAW double counting = 5879.99960327 -5818.54721786
entropy T*S EENTRO = 0.01456531
eigenvalues EBANDS = -567.08600218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34479947 eV
energy without entropy = -91.35936478 energy(sigma->0) = -91.34965458
--------------------------------------------------------------------------------------------------------
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 -79.7297 2 -79.7025 3 -79.7109 4 -79.7816 5 -93.1602
6 -93.1591 7 -93.1928 8 -93.1531 9 -39.7022 10 -39.6574
11 -39.6683 12 -39.6242 13 -39.7181 14 -39.7231 15 -40.4153
16 -39.6498 17 -39.6806 18 -40.4118
E-fermi : -5.6989 XC(G=0): -2.6033 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3269 2.00000
2 -23.8171 2.00000
3 -23.7810 2.00000
4 -23.2572 2.00000
5 -14.3129 2.00000
6 -13.1675 2.00000
7 -13.0092 2.00000
8 -11.1097 2.00000
9 -10.2575 2.00000
10 -9.6034 2.00000
11 -9.3442 2.00000
12 -9.1933 2.00000
13 -9.1397 2.00000
14 -9.0658 2.00000
15 -8.7814 2.00000
16 -8.6068 2.00000
17 -8.1525 2.00000
18 -7.6358 2.00000
19 -7.5719 2.00000
20 -7.2499 2.00000
21 -7.0446 2.00000
22 -6.8943 2.00000
23 -6.1889 2.00289
24 -6.1547 2.00587
25 -5.8621 1.98818
26 0.1603 0.00000
27 0.4008 0.00000
28 0.5261 0.00000
29 0.5504 0.00000
30 0.7253 0.00000
31 1.2995 0.00000
32 1.3809 0.00000
33 1.5054 0.00000
34 1.5993 0.00000
35 1.6818 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.8176 2.00000
3 -23.7815 2.00000
4 -23.2578 2.00000
5 -14.3131 2.00000
6 -13.1679 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.773 -0.032 -0.020 -0.000 0.040 0.026 0.000
-16.773 20.582 0.040 0.026 0.000 -0.051 -0.033 -0.000
-0.032 0.040 -10.249 0.011 -0.037 12.661 -0.014 0.050
-0.020 0.026 0.011 -10.255 0.061 -0.014 12.669 -0.081
-0.000 0.000 -0.037 0.061 -10.364 0.050 -0.081 12.814
0.040 -0.051 12.661 -0.014 0.050 -15.559 0.019 -0.067
0.026 -0.033 -0.014 12.669 -0.081 0.019 -15.570 0.109
0.000 -0.000 0.050 -0.081 12.814 -0.067 0.109 -15.765
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.110 0.069 0.000 0.044 0.028 0.000
0.578 0.140 0.103 0.066 0.000 0.020 0.013 0.000
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0.000 0.000 0.074 -0.118 2.490 0.051 -0.083 0.428
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0.000 0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 257.04684 1174.36693 -364.79063 -26.48997 -46.22378 -718.57366
Hartree 923.80222 1636.48266 473.45254 -26.98095 -34.41064 -466.46829
E(xc) -204.41582 -203.91712 -204.83323 0.09587 -0.00837 -0.60230
Local -1756.21218 -3369.08048 -700.77938 57.01451 80.12653 1161.63724
n-local 14.57459 13.87954 15.53638 -0.67729 0.21531 0.85774
augment 7.55134 7.03399 8.00700 0.00305 0.00758 0.77148
Kinetic 747.03510 730.48626 762.54928 -2.88059 0.08154 22.11901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0848527 -3.2151697 -3.3249812 0.0846291 -0.2118332 -0.2587701
in kB -4.9424810 -5.1512720 -5.3272095 0.1355909 -0.3393944 -0.4145956
external PRESSURE = -5.1403208 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.175E+03 0.634E+02 0.295E+02 -.188E+03 -.717E+02 0.741E-01 0.130E+02 0.837E+01 0.335E-04 -.209E-03 -.506E-04
-.164E+03 -.530E+02 0.128E+03 0.175E+03 0.569E+02 -.141E+03 -.118E+02 -.390E+01 0.129E+02 0.204E-03 0.166E-03 -.412E-03
0.965E+02 0.612E+02 -.191E+03 -.973E+02 -.679E+02 0.212E+03 0.750E+00 0.671E+01 -.206E+02 -.734E-04 -.257E-04 0.392E-03
0.940E+02 -.146E+03 0.321E+02 -.107E+03 0.153E+03 -.419E+02 0.128E+02 -.627E+01 0.984E+01 -.155E-03 0.326E-03 -.684E-04
0.111E+03 0.140E+03 -.994E+01 -.114E+03 -.143E+03 0.961E+01 0.264E+01 0.257E+01 0.362E+00 -.476E-04 0.342E-04 0.216E-03
-.162E+03 0.891E+02 0.370E+02 0.165E+03 -.907E+02 -.370E+02 -.315E+01 0.167E+01 0.573E-01 -.468E-04 0.434E-03 -.155E-03
0.100E+03 -.976E+02 -.133E+03 -.102E+03 0.996E+02 0.135E+03 0.144E+01 -.201E+01 -.208E+01 0.163E-03 0.476E-04 -.956E-04
-.646E+02 -.156E+03 0.692E+02 0.655E+02 0.159E+03 -.700E+02 -.828E+00 -.318E+01 0.701E+00 -.941E-04 -.320E-03 0.295E-04
0.912E+01 0.416E+02 -.291E+02 -.909E+01 -.443E+02 0.310E+02 -.224E-01 0.263E+01 -.184E+01 -.166E-04 -.738E-04 0.444E-04
0.439E+02 0.155E+02 0.290E+02 -.463E+02 -.155E+02 -.311E+02 0.237E+01 0.715E-01 0.210E+01 -.267E-04 -.120E-04 0.365E-05
-.278E+02 0.262E+02 0.402E+02 0.289E+02 -.276E+02 -.429E+02 -.106E+01 0.144E+01 0.266E+01 0.106E-04 -.146E-04 -.720E-04
-.433E+02 0.129E+02 -.293E+02 0.453E+02 -.132E+02 0.316E+02 -.203E+01 0.261E+00 -.237E+01 0.252E-04 0.289E-04 0.404E-04
0.494E+02 -.194E+02 -.995E+01 -.525E+02 0.202E+02 0.976E+01 0.307E+01 -.858E+00 0.220E+00 -.684E-05 0.140E-04 0.511E-04
-.882E+01 -.242E+02 -.483E+02 0.102E+02 0.253E+02 0.508E+02 -.139E+01 -.117E+01 -.260E+01 0.177E-04 0.449E-04 0.510E-04
-.135E+01 -.148E+02 0.310E+01 0.390E+01 0.187E+02 -.235E+01 -.267E+01 -.409E+01 -.785E+00 0.405E-04 -.329E-04 0.251E-04
0.518E+01 -.283E+02 0.464E+02 -.602E+01 0.296E+02 -.492E+02 0.865E+00 -.122E+01 0.283E+01 0.151E-04 0.195E-04 -.406E-04
-.340E+02 -.377E+02 -.168E+02 0.359E+02 0.397E+02 0.185E+02 -.187E+01 -.193E+01 -.169E+01 -.468E-04 0.145E-04 0.620E-05
0.234E+02 0.783E+01 0.101E+02 -.260E+02 -.118E+02 -.109E+02 0.268E+01 0.411E+01 0.789E+00 0.786E-04 0.156E-04 0.342E-04
-----------------------------------------------------------------------------------------------
-.186E+01 -.782E+01 -.888E+01 0.128E-12 0.764E-13 -.853E-13 0.186E+01 0.780E+01 0.887E+01 0.744E-04 0.457E-03 -.213E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72057 2.25266 4.93205 -0.016290 0.026165 0.021975
5.93078 4.56650 4.17799 -0.084895 -0.037922 0.094622
3.13059 3.49038 6.76284 0.017788 0.046869 -0.065920
3.74502 5.70099 5.33888 -0.092985 -0.058031 0.049776
3.30741 2.18770 5.76595 0.010170 0.034274 0.031441
6.13674 2.96985 4.51363 0.032700 0.018382 0.008965
3.00351 5.13382 6.69078 0.001281 -0.065087 0.016162
5.11870 5.96350 4.48398 0.105271 -0.012058 -0.169412
3.31834 0.97002 6.61516 0.005928 0.017650 0.031494
2.19317 2.15892 4.77899 -0.001485 0.003395 -0.009951
6.63283 2.30171 3.28232 -0.001054 0.019509 0.024196
7.10302 2.84482 5.64546 -0.041278 -0.006494 -0.043177
1.57364 5.53092 6.59244 0.006951 -0.030753 0.029778
3.65913 5.68528 7.91000 -0.020493 -0.016860 -0.032939
3.10907 9.09598 4.74788 -0.108972 -0.168974 -0.036628
4.71937 6.53531 3.17051 0.032460 0.043097 0.058396
5.99783 6.86727 5.27411 0.048432 0.021873 -0.031828
2.70114 8.46954 4.62762 0.106471 0.164963 0.023049
-----------------------------------------------------------------------------------
total drift: -0.006198 -0.010461 -0.007810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3447994718 eV
energy without entropy= -91.3593647815 energy(sigma->0) = -91.34965458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.974 0.005 4.214
3 1.238 2.965 0.005 4.209
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.304 1.930
6 0.670 0.952 0.307 1.929
7 0.673 0.954 0.303 1.930
8 0.672 0.956 0.308 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 153.941
User time (sec): 152.729
System time (sec): 1.212
Elapsed time (sec): 154.193
Maximum memory used (kb): 893820.
Average memory used (kb): N/A
Minor page faults: 131418
Major page faults: 0
Voluntary context switches: 4314