./iterations/neb0_image05_iter88_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:34:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.225 0.489- 5 1.63 6 1.66
2 0.530 0.481 0.420- 6 1.61 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.67
4 0.344 0.596 0.544- 18 1.00 7 1.70 8 2.03
5 0.333 0.224 0.575- 10 1.49 9 1.50 1 1.63 3 1.67
6 0.590 0.333 0.445- 11 1.49 12 1.49 2 1.61 1 1.66
7 0.288 0.515 0.683- 14 1.48 13 1.49 3 1.63 4 1.70
8 0.502 0.648 0.429- 17 1.48 16 1.49 15 1.61 2 1.69 4 2.03
9 0.326 0.101 0.662- 5 1.50
10 0.215 0.232 0.484- 5 1.49
11 0.651 0.280 0.320- 6 1.49
12 0.687 0.333 0.557- 6 1.49
13 0.142 0.541 0.673- 7 1.49
14 0.356 0.574 0.800- 7 1.48
15 0.401 0.772 0.435- 8 1.61
16 0.533 0.675 0.285- 8 1.49
17 0.598 0.696 0.529- 8 1.48
18 0.317 0.691 0.525- 4 1.00
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)
0.471177670 0.224721000 0.488830800
0.530413500 0.481251410 0.419869870
0.326823390 0.357070240 0.675248660
0.343790740 0.595822720 0.544322710
0.332654560 0.223697840 0.575351310
0.589522170 0.333022760 0.444663990
0.287988660 0.514969670 0.682960590
0.501702290 0.647505500 0.428560670
0.326268230 0.101264920 0.661515000
0.214882270 0.231903730 0.483639920
0.650628850 0.279562480 0.320263100
0.686965260 0.333314430 0.557242340
0.142057730 0.540882820 0.673456780
0.356345960 0.574046700 0.800494000
0.400518820 0.772050990 0.435266020
0.532537050 0.674611150 0.285032220
0.598413230 0.696073470 0.529286430
0.317395710 0.690746100 0.525053580
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)
0.47117767 0.22472100 0.48883080
0.53041350 0.48125141 0.41986987
0.32682339 0.35707024 0.67524866
0.34379074 0.59582272 0.54432271
0.33265456 0.22369784 0.57535131
0.58952217 0.33302276 0.44466399
0.28798866 0.51496967 0.68296059
0.50170229 0.64750550 0.42856067
0.32626823 0.10126492 0.66151500
0.21488227 0.23190373 0.48363992
0.65062885 0.27956248 0.32026310
0.68696526 0.33331443 0.55724234
0.14205773 0.54088282 0.67345678
0.35634596 0.57404670 0.80049400
0.40051882 0.77205099 0.43526602
0.53253705 0.67461115 0.28503222
0.59841323 0.69607347 0.52928643
0.31739571 0.69074610 0.52505358
position of ions in cartesian coordinates (Angst):
4.71177670 2.24721000 4.88830800
5.30413500 4.81251410 4.19869870
3.26823390 3.57070240 6.75248660
3.43790740 5.95822720 5.44322710
3.32654560 2.23697840 5.75351310
5.89522170 3.33022760 4.44663990
2.87988660 5.14969670 6.82960590
5.01702290 6.47505500 4.28560670
3.26268230 1.01264920 6.61515000
2.14882270 2.31903730 4.83639920
6.50628850 2.79562480 3.20263100
6.86965260 3.33314430 5.57242340
1.42057730 5.40882820 6.73456780
3.56345960 5.74046700 8.00494000
4.00518820 7.72050990 4.35266020
5.32537050 6.74611150 2.85032220
5.98413230 6.96073470 5.29286430
3.17395710 6.90746100 5.25053580
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3734551E+03 (-0.1430825E+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 = 1138.71543255
-Hartree energ DENC = -2931.03013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65469766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00170100
eigenvalues EBANDS = -267.61136793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.45514547 eV
energy without entropy = 373.45344447 energy(sigma->0) = 373.45457847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3700242E+03 (-0.3576909E+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 = 1138.71543255
-Hartree energ DENC = -2931.03013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65469766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00409444
eigenvalues EBANDS = -637.63799887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43090797 eV
energy without entropy = 3.42681353 energy(sigma->0) = 3.42954316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9758830E+02 (-0.9724398E+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 = 1138.71543255
-Hartree energ DENC = -2931.03013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65469766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176613
eigenvalues EBANDS = -735.23397371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.15739518 eV
energy without entropy = -94.16916131 energy(sigma->0) = -94.16131722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4556253E+01 (-0.4545218E+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 = 1138.71543255
-Hartree energ DENC = -2931.03013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65469766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -739.79005852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.71364802 eV
energy without entropy = -98.72524612 energy(sigma->0) = -98.71751405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9913232E-01 (-0.9908966E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6601395 magnetization
Broyden mixing:
rms(total) = 0.21844E+01 rms(broyden)= 0.21835E+01
rms(prec ) = 0.26858E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -2931.03013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65469766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159769
eigenvalues EBANDS = -739.88919043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.81278033 eV
energy without entropy = -98.82437802 energy(sigma->0) = -98.81664623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8301472E+01 (-0.2865958E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1133428 magnetization
Broyden mixing:
rms(total) = 0.11190E+01 rms(broyden)= 0.11186E+01
rms(prec ) = 0.12593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3029.69152204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13795896
PAW double counting = 3062.25292866 -3000.58237640
entropy T*S EENTRO = 0.01436430
eigenvalues EBANDS = -637.99324586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51130862 eV
energy without entropy = -90.52567293 energy(sigma->0) = -90.51609673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721151E+00 (-0.1801084E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0270833 magnetization
Broyden mixing:
rms(total) = 0.46810E+00 rms(broyden)= 0.46804E+00
rms(prec ) = 0.57701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.1336 1.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3055.68331794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22063940
PAW double counting = 4609.86089038 -4548.29796212
entropy T*S EENTRO = 0.01287014
eigenvalues EBANDS = -613.10289711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63919350 eV
energy without entropy = -89.65206364 energy(sigma->0) = -89.64348355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3899372E+00 (-0.6237708E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0477768 magnetization
Broyden mixing:
rms(total) = 0.15530E+00 rms(broyden)= 0.15528E+00
rms(prec ) = 0.21914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.1434 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3070.56823108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44648663
PAW double counting = 5300.60698799 -5239.03888911
entropy T*S EENTRO = 0.01188369
eigenvalues EBANDS = -599.05807820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24925632 eV
energy without entropy = -89.26114002 energy(sigma->0) = -89.25321755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8293419E-01 (-0.1227893E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0522139 magnetization
Broyden mixing:
rms(total) = 0.44629E-01 rms(broyden)= 0.44607E-01
rms(prec ) = 0.93219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.3680 1.1569 1.1569 1.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3085.53853878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36833702
PAW double counting = 5551.67245271 -5490.14774959
entropy T*S EENTRO = 0.01192813
eigenvalues EBANDS = -584.88333535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16632213 eV
energy without entropy = -89.17825026 energy(sigma->0) = -89.17029817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1218976E-01 (-0.4970486E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0401975 magnetization
Broyden mixing:
rms(total) = 0.33828E-01 rms(broyden)= 0.33815E-01
rms(prec ) = 0.61204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.3512 2.3512 0.9029 1.1289 1.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3094.61561392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75249028
PAW double counting = 5606.92985348 -5545.42466675
entropy T*S EENTRO = 0.01214699
eigenvalues EBANDS = -576.15892621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15413237 eV
energy without entropy = -89.16627937 energy(sigma->0) = -89.15818137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1366911E-02 (-0.1006989E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0452975 magnetization
Broyden mixing:
rms(total) = 0.11691E-01 rms(broyden)= 0.11686E-01
rms(prec ) = 0.33107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
2.7465 2.2192 0.9540 1.1646 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3096.50315351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70473150
PAW double counting = 5543.08326082 -5481.53814563
entropy T*S EENTRO = 0.01213639
eigenvalues EBANDS = -574.26491260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15549928 eV
energy without entropy = -89.16763568 energy(sigma->0) = -89.15954475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2280085E-02 (-0.3568585E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0464194 magnetization
Broyden mixing:
rms(total) = 0.12458E-01 rms(broyden)= 0.12456E-01
rms(prec ) = 0.23822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5989
2.7306 2.7306 0.9374 1.2737 1.2737 1.1229 1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3099.14831042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78003612
PAW double counting = 5545.18302857 -5483.62966740
entropy T*S EENTRO = 0.01214353
eigenvalues EBANDS = -571.70559352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15777937 eV
energy without entropy = -89.16992290 energy(sigma->0) = -89.16182721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.5677537E-02 (-0.2086361E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0449529 magnetization
Broyden mixing:
rms(total) = 0.67414E-02 rms(broyden)= 0.67389E-02
rms(prec ) = 0.12713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
3.9918 2.4015 2.2688 0.9248 1.0935 1.0935 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3100.67255094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78245260
PAW double counting = 5536.71180755 -5475.15327190
entropy T*S EENTRO = 0.01219704
eigenvalues EBANDS = -570.19467499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16345691 eV
energy without entropy = -89.17565394 energy(sigma->0) = -89.16752258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2498054E-02 (-0.7996366E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0441517 magnetization
Broyden mixing:
rms(total) = 0.50375E-02 rms(broyden)= 0.50366E-02
rms(prec ) = 0.84143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
4.7238 2.5652 2.3308 1.1836 1.1836 1.0708 0.9034 1.0266 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3101.82121175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81713279
PAW double counting = 5546.42328889 -5484.86549618
entropy T*S EENTRO = 0.01219670
eigenvalues EBANDS = -569.08244916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16595496 eV
energy without entropy = -89.17815166 energy(sigma->0) = -89.17002053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2829179E-02 (-0.6656378E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0440410 magnetization
Broyden mixing:
rms(total) = 0.32491E-02 rms(broyden)= 0.32471E-02
rms(prec ) = 0.51568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
5.5008 2.6473 2.1738 1.5218 1.0544 1.0544 1.1318 1.1318 0.9030 0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.06307857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81266526
PAW double counting = 5543.72529924 -5482.16903877
entropy T*S EENTRO = 0.01218779
eigenvalues EBANDS = -568.83740283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16878414 eV
energy without entropy = -89.18097192 energy(sigma->0) = -89.17284673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1147470E-02 (-0.1217467E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0445354 magnetization
Broyden mixing:
rms(total) = 0.22998E-02 rms(broyden)= 0.22994E-02
rms(prec ) = 0.36141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9000
6.1477 2.9729 2.4207 2.0210 1.1351 1.1351 0.9301 1.0350 1.0350 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.00695591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80368352
PAW double counting = 5542.30379971 -5480.74650116
entropy T*S EENTRO = 0.01218826
eigenvalues EBANDS = -568.88672977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16993161 eV
energy without entropy = -89.18211987 energy(sigma->0) = -89.17399436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1138488E-02 (-0.1610285E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0449450 magnetization
Broyden mixing:
rms(total) = 0.11000E-02 rms(broyden)= 0.10989E-02
rms(prec ) = 0.17230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9385
6.6891 3.1338 2.3575 2.3575 1.6201 1.0166 1.0166 1.0952 1.0952 0.9071
0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.02916891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80026973
PAW double counting = 5543.38096984 -5481.82369014
entropy T*S EENTRO = 0.01219112
eigenvalues EBANDS = -568.86222549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17107010 eV
energy without entropy = -89.18326122 energy(sigma->0) = -89.17513381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4326735E-03 (-0.5582763E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0446921 magnetization
Broyden mixing:
rms(total) = 0.89928E-03 rms(broyden)= 0.89880E-03
rms(prec ) = 0.12268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.1243 3.5627 2.5474 2.1895 1.0534 1.0534 1.4282 1.0857 1.0857 0.9248
0.9866 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.00591135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79965775
PAW double counting = 5544.63893573 -5483.08198045
entropy T*S EENTRO = 0.01219327
eigenvalues EBANDS = -568.88498146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17150277 eV
energy without entropy = -89.18369604 energy(sigma->0) = -89.17556719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9083133E-04 (-0.9307218E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0446796 magnetization
Broyden mixing:
rms(total) = 0.40136E-03 rms(broyden)= 0.40123E-03
rms(prec ) = 0.59002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9809
7.2219 3.8552 2.5393 2.0402 1.8971 1.8971 1.0397 1.0397 1.1147 1.1147
1.1158 0.9210 0.9682 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.01644929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79991243
PAW double counting = 5544.67308136 -5483.11613358
entropy T*S EENTRO = 0.01218989
eigenvalues EBANDS = -568.87477816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17159360 eV
energy without entropy = -89.18378349 energy(sigma->0) = -89.17565690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.1096390E-03 (-0.2616756E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0447029 magnetization
Broyden mixing:
rms(total) = 0.70281E-03 rms(broyden)= 0.70238E-03
rms(prec ) = 0.89434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0028
7.5973 4.6096 2.6592 2.5758 1.9579 1.4991 1.0677 1.0677 1.1242 1.1242
0.9019 0.9596 0.9596 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.00923207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79979194
PAW double counting = 5544.36855393 -5482.81155769
entropy T*S EENTRO = 0.01218741
eigenvalues EBANDS = -568.88203051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17170324 eV
energy without entropy = -89.18389065 energy(sigma->0) = -89.17576571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1652604E-04 (-0.3149070E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0446609 magnetization
Broyden mixing:
rms(total) = 0.42102E-03 rms(broyden)= 0.42097E-03
rms(prec ) = 0.53426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
7.7227 4.7051 2.8062 2.5127 1.9840 1.5063 1.1509 1.1509 0.9881 0.9881
1.1093 1.1093 0.9374 0.9374 0.9446 0.9446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.00825495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79980738
PAW double counting = 5544.51230113 -5482.95536146
entropy T*S EENTRO = 0.01218941
eigenvalues EBANDS = -568.88298504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17171977 eV
energy without entropy = -89.18390918 energy(sigma->0) = -89.17578290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.6672630E-05 (-0.6017122E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0446609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.71543255
-Hartree energ DENC = -3102.01067262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79993846
PAW double counting = 5544.54077148 -5482.98386973
entropy T*S EENTRO = 0.01219099
eigenvalues EBANDS = -568.88066878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17172644 eV
energy without entropy = -89.18391743 energy(sigma->0) = -89.17579010
--------------------------------------------------------------------------------------------------------
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 -79.5316 2 -79.0760 3 -80.0772 4 -80.8963 5 -93.2659
6 -92.7840 7 -93.7311 8 -92.7707 9 -39.7913 10 -39.6871
11 -39.3728 12 -39.2977 13 -40.2307 14 -40.2345 15 -38.7663
16 -38.8867 17 -39.2904 18 -44.2631
E-fermi : -5.0958 XC(G=0): -2.5872 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2935 2.00000
2 -24.2158 2.00000
3 -23.6149 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.016 -0.020 -0.041 0.061 -10.303 0.055 -0.081 12.730
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total augmentation occupancy for first ion, spin component: 1
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-0.022 -0.010 0.057 -0.082 0.395 0.016 -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 11.28876 1359.41454 -231.99003 -92.70159 -124.22256 -697.92002
Hartree 772.33529 1726.29238 603.37376 -52.41329 -76.88871 -481.10540
E(xc) -204.33166 -203.29986 -204.57169 -0.01656 -0.28045 -0.68614
Local -1369.60836 -3628.37014 -967.14474 139.45272 194.70614 1161.96696
n-local 13.26310 15.36833 15.34502 -2.72163 0.85567 2.35644
augment 8.08166 5.82046 8.19216 0.75486 0.24588 0.41014
Kinetic 759.75354 712.96660 766.98405 8.39396 5.62308 13.89220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6846194 -4.2746324 -2.2784014 0.7484704 0.0390455 -1.0858262
in kB -2.6990590 -6.8487191 -3.6504030 1.1991823 0.0625578 -1.7396862
external PRESSURE = -4.3993937 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 0.200E+03 0.693E+02 0.602E+02 -.220E+03 -.786E+02 -.647E+01 0.195E+02 0.926E+01 0.171E-03 -.132E-02 -.633E-03
-.967E+02 -.361E+02 0.133E+03 0.910E+02 0.390E+02 -.141E+03 0.556E+01 -.281E+01 0.772E+01 -.228E-03 0.583E-03 -.833E-03
0.621E+02 0.718E+02 -.190E+03 -.549E+02 -.801E+02 0.207E+03 -.727E+01 0.835E+01 -.172E+02 -.114E-03 -.214E-03 0.632E-03
0.967E+02 -.105E+03 0.788E+01 -.873E+02 0.870E+02 -.205E+02 -.967E+01 0.180E+02 0.128E+02 -.983E-04 -.916E-04 -.435E-03
0.116E+03 0.145E+03 -.153E+02 -.118E+03 -.148E+03 0.137E+02 0.197E+01 0.237E+01 0.162E+01 0.623E-04 -.112E-04 -.508E-04
-.172E+03 0.668E+02 0.493E+02 0.176E+03 -.665E+02 -.493E+02 -.374E+01 -.538E+00 0.142E+00 -.364E-03 0.717E-03 -.422E-03
0.103E+03 -.788E+02 -.143E+03 -.105E+03 0.798E+02 0.146E+03 0.224E+01 -.110E+01 -.312E+01 0.851E-05 -.129E-03 0.160E-04
-.534E+02 -.149E+03 0.675E+02 0.621E+02 0.156E+03 -.710E+02 -.853E+01 -.672E+01 0.319E+01 0.188E-03 -.798E-03 -.246E-03
0.112E+02 0.415E+02 -.274E+02 -.112E+02 -.438E+02 0.291E+02 0.134E+00 0.257E+01 -.179E+01 -.208E-04 -.128E-03 0.186E-04
0.460E+02 0.154E+02 0.271E+02 -.484E+02 -.153E+02 -.290E+02 0.246E+01 -.164E+00 0.193E+01 -.109E-03 -.265E-04 -.921E-04
-.318E+02 0.206E+02 0.413E+02 0.331E+02 -.217E+02 -.440E+02 -.131E+01 0.114E+01 0.267E+01 0.940E-04 -.992E-04 -.151E-03
-.470E+02 0.716E+01 -.281E+02 0.492E+02 -.709E+01 0.305E+02 -.203E+01 0.113E-01 -.237E+01 0.138E-03 -.191E-04 0.493E-04
0.520E+02 -.131E+02 -.123E+02 -.553E+02 0.136E+02 0.123E+02 0.316E+01 -.561E+00 0.257E+00 -.124E-03 0.771E-05 0.273E-04
-.932E+01 -.233E+02 -.487E+02 0.108E+02 0.246E+02 0.514E+02 -.153E+01 -.128E+01 -.258E+01 0.401E-04 0.716E-04 0.124E-03
0.106E+02 -.448E+02 0.170E+02 -.115E+02 0.466E+02 -.174E+02 0.106E+01 -.203E+01 0.212E+00 0.751E-05 0.128E-03 -.427E-04
-.131E+02 -.229E+02 0.460E+02 0.138E+02 0.235E+02 -.490E+02 -.594E+00 -.552E+00 0.292E+01 0.809E-04 0.208E-04 -.946E-04
-.390E+02 -.302E+02 -.217E+02 0.413E+02 0.313E+02 0.239E+02 -.205E+01 -.106E+01 -.214E+01 0.286E-04 0.715E-04 -.157E-04
0.430E+02 -.940E+02 0.126E+02 -.451E+02 0.101E+03 -.139E+02 0.184E+01 -.679E+01 0.153E+01 -.150E-04 0.479E-05 0.732E-05
-----------------------------------------------------------------------------------------------
0.248E+02 -.283E+02 -.150E+02 0.497E-13 0.426E-13 -.888E-14 -.248E+02 0.283E+02 0.150E+02 -.254E-03 -.123E-02 -.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71178 2.24721 4.88831 -0.071335 0.103201 -0.017593
5.30414 4.81251 4.19870 -0.175066 0.056953 -0.047943
3.26823 3.57070 6.75249 -0.020956 0.018473 -0.090445
3.43791 5.95823 5.44323 -0.236179 0.074555 0.180436
3.32655 2.23698 5.75351 -0.156808 0.014353 -0.000559
5.89522 3.33023 4.44664 0.050828 -0.223462 0.120014
2.87989 5.14970 6.82961 0.000465 -0.040671 -0.093580
5.01702 6.47506 4.28561 0.164006 0.167267 -0.271289
3.26268 1.01265 6.61515 0.074728 0.223858 -0.106169
2.14882 2.31904 4.83640 0.066354 -0.048523 0.035303
6.50629 2.79562 3.20263 -0.019044 -0.003530 -0.036615
6.86965 3.33314 5.57242 0.111226 0.083584 0.006848
1.42058 5.40883 6.73457 -0.079500 -0.104214 0.264165
3.56346 5.74047 8.00494 -0.089589 -0.019499 0.078456
4.00519 7.72051 4.35266 0.197474 -0.207811 -0.206972
5.32537 6.74611 2.85032 0.185751 0.071078 -0.089277
5.98413 6.96073 5.29286 0.221604 0.091816 0.060510
3.17396 6.90746 5.25054 -0.223959 -0.257427 0.214711
-----------------------------------------------------------------------------------
total drift: -0.004971 -0.009007 0.008666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1717264405 eV
energy without entropy= -89.1839174330 energy(sigma->0) = -89.17579010
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.233 2.981 0.004 4.218
3 1.236 2.969 0.005 4.210
4 1.249 2.956 0.009 4.214
5 0.672 0.948 0.298 1.917
6 0.670 0.959 0.314 1.943
7 0.678 0.952 0.285 1.916
8 0.660 0.902 0.232 1.793
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.149 0.000 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.139 0.006 0.000 0.145
--------------------------------------------------
tot 9.14 15.64 1.15 25.94
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.147
User time (sec): 158.736
System time (sec): 1.411
Elapsed time (sec): 160.457
Maximum memory used (kb): 888852.
Average memory used (kb): N/A
Minor page faults: 173208
Major page faults: 0
Voluntary context switches: 5766