./iterations/neb0_image08_iter279_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 09:31:36
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 0.474 0.215 0.494- 6 1.64 5 1.64
2 0.586 0.454 0.428- 6 1.64 8 1.64
3 0.316 0.353 0.668- 7 1.64 5 1.65
4 0.363 0.576 0.521- 8 1.64 7 1.65
5 0.334 0.215 0.579- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.294 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.516 0.660- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.507 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.102 0.674- 5 1.49
10 0.222 0.205 0.480- 5 1.49
11 0.663 0.237 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.48
13 0.153 0.550 0.659- 7 1.48
14 0.368 0.574 0.777- 7 1.49
15 0.316 0.917 0.473- 18 0.75
16 0.475 0.651 0.310- 8 1.48
17 0.594 0.689 0.522- 8 1.49
18 0.284 0.852 0.496- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474189280 0.214523860 0.493516070
0.586033160 0.453647570 0.428459140
0.315898250 0.352917960 0.668024040
0.363103170 0.576236020 0.521386370
0.333573030 0.215458930 0.578774890
0.612480370 0.293959340 0.453446270
0.297386230 0.515765470 0.660133060
0.506785580 0.596369580 0.444009120
0.335047060 0.101929750 0.674499110
0.222043050 0.205084410 0.480306620
0.663336050 0.236720250 0.327174540
0.709972250 0.277764510 0.564101260
0.152868380 0.549770650 0.659188200
0.367921780 0.574075200 0.777110720
0.316079380 0.916600280 0.473094850
0.475464160 0.650712000 0.310117920
0.593789480 0.688720550 0.521787250
0.284115510 0.852261540 0.495928330
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)
0.47418928 0.21452386 0.49351607
0.58603316 0.45364757 0.42845914
0.31589825 0.35291796 0.66802404
0.36310317 0.57623602 0.52138637
0.33357303 0.21545893 0.57877489
0.61248037 0.29395934 0.45344627
0.29738623 0.51576547 0.66013306
0.50678558 0.59636958 0.44400912
0.33504706 0.10192975 0.67449911
0.22204305 0.20508441 0.48030662
0.66333605 0.23672025 0.32717454
0.70997225 0.27776451 0.56410126
0.15286838 0.54977065 0.65918820
0.36792178 0.57407520 0.77711072
0.31607938 0.91660028 0.47309485
0.47546416 0.65071200 0.31011792
0.59378948 0.68872055 0.52178725
0.28411551 0.85226154 0.49592833
position of ions in cartesian coordinates (Angst):
4.74189280 2.14523860 4.93516070
5.86033160 4.53647570 4.28459140
3.15898250 3.52917960 6.68024040
3.63103170 5.76236020 5.21386370
3.33573030 2.15458930 5.78774890
6.12480370 2.93959340 4.53446270
2.97386230 5.15765470 6.60133060
5.06785580 5.96369580 4.44009120
3.35047060 1.01929750 6.74499110
2.22043050 2.05084410 4.80306620
6.63336050 2.36720250 3.27174540
7.09972250 2.77764510 5.64101260
1.52868380 5.49770650 6.59188200
3.67921780 5.74075200 7.77110720
3.16079380 9.16600280 4.73094850
4.75464160 6.50712000 3.10117920
5.93789480 6.88720550 5.21787250
2.84115510 8.52261540 4.95928330
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (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) : 0.3744426E+03 (-0.1428512E+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 = 1077.81357934
-Hartree energ DENC = -2868.85225996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09796027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00245354
eigenvalues EBANDS = -267.34392554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.44262564 eV
energy without entropy = 374.44017210 energy(sigma->0) = 374.44180779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710766E+03 (-0.3596872E+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 = 1077.81357934
-Hartree energ DENC = -2868.85225996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09796027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00816547
eigenvalues EBANDS = -638.42621677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36604634 eV
energy without entropy = 3.35788086 energy(sigma->0) = 3.36332451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9990419E+02 (-0.9957674E+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 = 1077.81357934
-Hartree energ DENC = -2868.85225996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09796027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01405298
eigenvalues EBANDS = -738.33629611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53814550 eV
energy without entropy = -96.55219848 energy(sigma->0) = -96.54282982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4694890E+01 (-0.4684067E+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 = 1077.81357934
-Hartree energ DENC = -2868.85225996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09796027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01730877
eigenvalues EBANDS = -743.03444222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23303582 eV
energy without entropy = -101.25034458 energy(sigma->0) = -101.23880541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9251079E-01 (-0.9247180E-01)
number of electron 49.9999841 magnetization
augmentation part 2.7002327 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -2868.85225996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09796027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01703177
eigenvalues EBANDS = -743.12667601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32554661 eV
energy without entropy = -101.34257837 energy(sigma->0) = -101.33122386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8665667E+01 (-0.3080337E+01)
number of electron 49.9999864 magnetization
augmentation part 2.1318844 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -2970.60899517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93889236
PAW double counting = 3160.00878382 -3098.40305798
entropy T*S EENTRO = 0.01835389
eigenvalues EBANDS = -638.06258681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65987936 eV
energy without entropy = -92.67823325 energy(sigma->0) = -92.66599733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8716355E+00 (-0.1694506E+00)
number of electron 49.9999866 magnetization
augmentation part 2.0468119 magnetization
Broyden mixing:
rms(total) = 0.48020E+00 rms(broyden)= 0.48014E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
1.1118 1.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -2996.91659278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12522216
PAW double counting = 4880.11998405 -4818.64291628
entropy T*S EENTRO = 0.01565520
eigenvalues EBANDS = -612.93832675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78824385 eV
energy without entropy = -91.80389905 energy(sigma->0) = -91.79346225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3757365E+00 (-0.5537276E-01)
number of electron 49.9999865 magnetization
augmentation part 2.0652071 magnetization
Broyden mixing:
rms(total) = 0.16025E+00 rms(broyden)= 0.16024E+00
rms(prec ) = 0.21851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1875 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3012.59958141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44381907
PAW double counting = 5665.14990083 -5603.68662304
entropy T*S EENTRO = 0.01393181
eigenvalues EBANDS = -598.18268515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41250736 eV
energy without entropy = -91.42643916 energy(sigma->0) = -91.41715129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7883024E-01 (-0.1282112E-01)
number of electron 49.9999865 magnetization
augmentation part 2.0677675 magnetization
Broyden mixing:
rms(total) = 0.42054E-01 rms(broyden)= 0.42034E-01
rms(prec ) = 0.84585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4487 1.1002 1.1002 1.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3028.07883395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43087241
PAW double counting = 5957.26575945 -5895.85552429
entropy T*S EENTRO = 0.01379359
eigenvalues EBANDS = -583.55847487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33367712 eV
energy without entropy = -91.34747071 energy(sigma->0) = -91.33827498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8387846E-02 (-0.4515669E-02)
number of electron 49.9999866 magnetization
augmentation part 2.0568178 magnetization
Broyden mixing:
rms(total) = 0.30556E-01 rms(broyden)= 0.30544E-01
rms(prec ) = 0.53102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
2.5055 2.5055 0.9495 1.1643 1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3038.03127396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82820141
PAW double counting = 5974.73190860 -5913.33789089
entropy T*S EENTRO = 0.01414691
eigenvalues EBANDS = -573.97911187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32528927 eV
energy without entropy = -91.33943618 energy(sigma->0) = -91.33000491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4857861E-02 (-0.1416099E-02)
number of electron 49.9999866 magnetization
augmentation part 2.0647335 magnetization
Broyden mixing:
rms(total) = 0.15362E-01 rms(broyden)= 0.15353E-01
rms(prec ) = 0.30031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
2.8564 2.0246 2.0246 0.9351 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3039.16160243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72303871
PAW double counting = 5887.34084662 -5825.89788743
entropy T*S EENTRO = 0.01413832
eigenvalues EBANDS = -572.79741146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33014713 eV
energy without entropy = -91.34428545 energy(sigma->0) = -91.33485991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3042745E-02 (-0.2934522E-03)
number of electron 49.9999866 magnetization
augmentation part 2.0649400 magnetization
Broyden mixing:
rms(total) = 0.11421E-01 rms(broyden)= 0.11420E-01
rms(prec ) = 0.19171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
3.8179 2.5291 2.1629 1.1689 1.1689 0.9301 1.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3042.21456720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82970326
PAW double counting = 5911.27898723 -5849.83414605
entropy T*S EENTRO = 0.01410757
eigenvalues EBANDS = -569.85600522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33318988 eV
energy without entropy = -91.34729744 energy(sigma->0) = -91.33789240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3786926E-02 (-0.2708451E-03)
number of electron 49.9999866 magnetization
augmentation part 2.0609264 magnetization
Broyden mixing:
rms(total) = 0.57388E-02 rms(broyden)= 0.57327E-02
rms(prec ) = 0.94491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
4.3318 2.4979 2.2136 1.4827 0.9533 1.0365 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.12297658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86113960
PAW double counting = 5916.76779442 -5855.32772331
entropy T*S EENTRO = 0.01419173
eigenvalues EBANDS = -567.97813320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33697680 eV
energy without entropy = -91.35116853 energy(sigma->0) = -91.34170738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3100326E-02 (-0.8308799E-04)
number of electron 49.9999866 magnetization
augmentation part 2.0626373 magnetization
Broyden mixing:
rms(total) = 0.24860E-02 rms(broyden)= 0.24835E-02
rms(prec ) = 0.46883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
5.7871 2.7091 2.4064 1.7827 1.1199 1.1199 0.9155 1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.25136558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84363203
PAW double counting = 5914.08643949 -5852.64285724
entropy T*S EENTRO = 0.01423870
eigenvalues EBANDS = -567.83889506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34007713 eV
energy without entropy = -91.35431582 energy(sigma->0) = -91.34482336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1459063E-02 (-0.1601874E-04)
number of electron 49.9999866 magnetization
augmentation part 2.0623083 magnetization
Broyden mixing:
rms(total) = 0.18627E-02 rms(broyden)= 0.18623E-02
rms(prec ) = 0.31527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
6.0884 2.7453 2.0897 2.0897 0.9421 0.9421 1.1612 1.1612 1.1817 1.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.49852095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84979967
PAW double counting = 5916.93262698 -5855.49145415
entropy T*S EENTRO = 0.01423606
eigenvalues EBANDS = -567.59695435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34153619 eV
energy without entropy = -91.35577225 energy(sigma->0) = -91.34628154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1072251E-02 (-0.1794059E-04)
number of electron 49.9999866 magnetization
augmentation part 2.0625343 magnetization
Broyden mixing:
rms(total) = 0.13838E-02 rms(broyden)= 0.13826E-02
rms(prec ) = 0.21001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
6.9053 3.2167 2.5242 2.0584 1.2956 1.1478 1.1478 0.9425 0.9425 1.0419
1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.38209146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84057028
PAW double counting = 5912.53480786 -5851.09193967
entropy T*S EENTRO = 0.01419355
eigenvalues EBANDS = -567.70687953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34260844 eV
energy without entropy = -91.35680200 energy(sigma->0) = -91.34733963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3485203E-03 (-0.3465873E-05)
number of electron 49.9999866 magnetization
augmentation part 2.0624268 magnetization
Broyden mixing:
rms(total) = 0.11792E-02 rms(broyden)= 0.11791E-02
rms(prec ) = 0.15833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9644
7.0740 3.3496 2.5476 2.0558 1.5904 1.1460 1.1460 0.9768 0.9768 0.9353
0.9353 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.42543587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84277838
PAW double counting = 5914.22980495 -5852.78761501
entropy T*S EENTRO = 0.01420629
eigenvalues EBANDS = -567.66542624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34295696 eV
energy without entropy = -91.35716325 energy(sigma->0) = -91.34769239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1061938E-03 (-0.1625380E-05)
number of electron 49.9999866 magnetization
augmentation part 2.0624556 magnetization
Broyden mixing:
rms(total) = 0.63450E-03 rms(broyden)= 0.63421E-03
rms(prec ) = 0.88800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0700
7.4550 4.1550 2.5323 2.5323 1.7946 1.0703 1.0703 1.1531 1.1531 1.0604
1.0604 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.40808042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84198586
PAW double counting = 5913.59082351 -5852.14844723
entropy T*S EENTRO = 0.01421908
eigenvalues EBANDS = -567.68229450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34306316 eV
energy without entropy = -91.35728224 energy(sigma->0) = -91.34780285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1586256E-03 (-0.2382274E-05)
number of electron 49.9999866 magnetization
augmentation part 2.0623696 magnetization
Broyden mixing:
rms(total) = 0.37924E-03 rms(broyden)= 0.37883E-03
rms(prec ) = 0.50025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.5860 4.4203 2.6408 2.4872 1.8713 1.0450 1.0450 1.1594 1.1594 1.1366
1.0110 0.9294 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.38694759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84126448
PAW double counting = 5913.31408463 -5851.87168382
entropy T*S EENTRO = 0.01422500
eigenvalues EBANDS = -567.70289500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34322178 eV
energy without entropy = -91.35744678 energy(sigma->0) = -91.34796345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1857595E-04 (-0.1751597E-06)
number of electron 49.9999866 magnetization
augmentation part 2.0623310 magnetization
Broyden mixing:
rms(total) = 0.26478E-03 rms(broyden)= 0.26475E-03
rms(prec ) = 0.35670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
7.7505 4.5893 2.5870 2.5870 1.9997 1.1465 1.1465 1.3510 1.3510 1.1868
1.1868 1.0677 0.9453 0.9453 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.39475724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84181885
PAW double counting = 5913.61413363 -5852.17185610
entropy T*S EENTRO = 0.01422154
eigenvalues EBANDS = -567.69553156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34324036 eV
energy without entropy = -91.35746190 energy(sigma->0) = -91.34798087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2368001E-04 (-0.5427146E-06)
number of electron 49.9999866 magnetization
augmentation part 2.0622532 magnetization
Broyden mixing:
rms(total) = 0.24661E-03 rms(broyden)= 0.24632E-03
rms(prec ) = 0.31642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0229
7.8676 4.8704 2.8556 2.6545 1.9679 1.9679 1.1412 1.1412 1.1260 1.1260
1.0052 1.0052 0.9389 0.9389 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.40427513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84243512
PAW double counting = 5913.70272383 -5852.26063166
entropy T*S EENTRO = 0.01421297
eigenvalues EBANDS = -567.68645969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34326404 eV
energy without entropy = -91.35747701 energy(sigma->0) = -91.34800169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2696133E-05 (-0.1101258E-06)
number of electron 49.9999866 magnetization
augmentation part 2.0622532 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.81357934
-Hartree energ DENC = -3044.39934223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84210795
PAW double counting = 5913.63779919 -5852.19561791
entropy T*S EENTRO = 0.01421554
eigenvalues EBANDS = -567.69115982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34326673 eV
energy without entropy = -91.35748228 energy(sigma->0) = -91.34800525
--------------------------------------------------------------------------------------------------------
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 -79.7221 2 -79.7525 3 -79.7603 4 -79.7447 5 -93.1656
6 -93.1415 7 -93.1716 8 -93.1449 9 -39.6758 10 -39.6504
11 -39.6927 12 -39.6581 13 -39.7476 14 -39.7078 15 -40.4187
16 -39.7040 17 -39.6462 18 -40.4207
E-fermi : -5.7004 XC(G=0): -2.5925 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3403 2.00000
2 -23.8265 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.769 20.577 0.049 0.028 -0.001 -0.062 -0.035 0.002
-0.038 0.049 -10.253 0.009 -0.036 12.666 -0.012 0.049
-0.022 0.028 0.009 -10.255 0.061 -0.012 12.669 -0.081
0.001 -0.001 -0.036 0.061 -10.358 0.049 -0.081 12.807
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total augmentation occupancy for first ion, spin component: 1
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0.134 0.125 2.254 -0.024 0.072 0.274 -0.014 0.050
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-0.002 -0.001 0.050 -0.082 0.422 0.014 -0.023 0.080
------------------------ 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 253.99799 1254.63235 -430.81885 -67.68064 -76.46522 -690.88022
Hartree 923.77711 1695.06537 425.54861 -50.31120 -48.96624 -448.98749
E(xc) -204.55805 -203.94196 -204.98929 0.02848 -0.09629 -0.60133
Local -1754.58064 -3505.11952 -588.45995 118.93705 121.53561 1116.69014
n-local 14.98979 13.74583 15.77449 -0.43737 0.06220 0.86045
augment 7.53343 6.95887 8.03803 0.04780 0.10148 0.73814
Kinetic 748.40346 728.50921 764.63900 -0.61172 4.00718 22.15917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9038557 -2.6168015 -2.7349004 -0.0276048 0.1787129 -0.0211371
in kB -4.6524918 -4.1925801 -4.3817955 -0.0442277 0.2863297 -0.0338655
external PRESSURE = -4.4089558 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.182E+03 0.634E+02 0.337E+02 -.197E+03 -.724E+02 -.477E+00 0.158E+02 0.900E+01 0.829E-04 -.455E-03 -.331E-03
-.163E+03 -.519E+02 0.109E+03 0.174E+03 0.553E+02 -.117E+03 -.106E+02 -.341E+01 0.822E+01 0.252E-03 0.876E-04 -.329E-03
0.932E+02 0.543E+02 -.186E+03 -.929E+02 -.600E+02 0.205E+03 -.206E+00 0.551E+01 -.191E+02 -.128E-03 -.900E-04 0.230E-03
0.111E+03 -.146E+03 0.504E+02 -.126E+03 0.154E+03 -.622E+02 0.154E+02 -.788E+01 0.119E+02 0.138E-03 0.287E-03 -.352E-04
0.110E+03 0.139E+03 -.191E+02 -.113E+03 -.141E+03 0.190E+02 0.252E+01 0.267E+01 0.766E-01 0.311E-03 -.383E-03 -.325E-03
-.163E+03 0.843E+02 0.395E+02 0.167E+03 -.860E+02 -.398E+02 -.350E+01 0.169E+01 0.303E+00 -.458E-03 0.688E-03 -.137E-03
0.101E+03 -.959E+02 -.131E+03 -.102E+03 0.979E+02 0.133E+03 0.122E+01 -.181E+01 -.248E+01 -.318E-04 0.397E-03 0.201E-03
-.681E+02 -.153E+03 0.752E+02 0.691E+02 0.156E+03 -.762E+02 -.902E+00 -.335E+01 0.966E+00 0.488E-03 -.668E-03 -.181E-03
0.877E+01 0.397E+02 -.330E+02 -.874E+01 -.422E+02 0.351E+02 -.318E-01 0.246E+01 -.208E+01 -.448E-05 -.756E-04 0.559E-05
0.439E+02 0.170E+02 0.280E+02 -.462E+02 -.172E+02 -.301E+02 0.235E+01 0.226E+00 0.209E+01 0.979E-05 -.303E-04 -.113E-04
-.286E+02 0.237E+02 0.418E+02 0.297E+02 -.250E+02 -.447E+02 -.112E+01 0.125E+01 0.279E+01 -.239E-04 0.175E-04 -.330E-04
-.439E+02 0.133E+02 -.288E+02 0.460E+02 -.136E+02 0.312E+02 -.210E+01 0.359E+00 -.238E+01 -.115E-04 0.377E-04 0.889E-05
0.497E+02 -.177E+02 -.121E+02 -.529E+02 0.184E+02 0.121E+02 0.312E+01 -.735E+00 0.185E-01 -.117E-04 0.239E-04 0.629E-04
-.100E+02 -.251E+02 -.483E+02 0.115E+02 0.264E+02 0.509E+02 -.152E+01 -.125E+01 -.252E+01 0.275E-05 0.610E-04 0.614E-04
0.895E+00 -.142E+02 0.126E+02 0.118E+01 0.184E+02 -.141E+02 -.212E+01 -.425E+01 0.153E+01 0.385E-04 -.179E-04 0.294E-04
0.244E+01 -.271E+02 0.477E+02 -.313E+01 0.283E+02 -.507E+02 0.701E+00 -.120E+01 0.294E+01 0.410E-04 0.159E-05 -.305E-04
-.340E+02 -.378E+02 -.159E+02 0.359E+02 0.397E+02 0.176E+02 -.186E+01 -.197E+01 -.165E+01 -.298E-04 -.111E-04 -.254E-04
0.208E+02 0.754E+01 -.199E+01 -.229E+02 -.118E+02 0.346E+01 0.213E+01 0.429E+01 -.151E+01 0.689E-04 0.377E-04 0.190E-04
-----------------------------------------------------------------------------------------------
-.300E+01 -.838E+01 -.813E+01 0.284E-13 0.107E-13 0.573E-13 0.299E+01 0.836E+01 0.813E+01 0.733E-03 -.914E-04 -.822E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74189 2.14524 4.93516 -0.034294 0.100155 0.038939
5.86033 4.53648 4.28459 -0.050019 0.051279 -0.003060
3.15898 3.52918 6.68024 0.069678 -0.128749 -0.095785
3.63103 5.76236 5.21386 -0.097198 -0.095669 0.130918
3.33573 2.15459 5.78775 -0.052386 -0.012325 0.011856
6.12480 2.93959 4.53446 -0.081979 -0.020885 0.028736
2.97386 5.15765 6.60133 0.042625 0.138981 -0.058071
5.06786 5.96370 4.44009 0.093035 0.008666 0.043816
3.35047 1.01930 6.74499 0.005137 0.013739 -0.012342
2.22043 2.05084 4.80307 0.011975 -0.008154 0.041880
6.63336 2.36720 3.27175 0.031324 -0.092622 -0.123157
7.09972 2.77765 5.64101 0.072565 0.027247 0.076867
1.52868 5.49771 6.59188 -0.023712 0.002148 -0.018171
3.67922 5.74075 7.77111 0.005468 0.015275 0.064592
3.16079 9.16600 4.73095 -0.038574 -0.084238 0.009919
4.75464 6.50712 3.10118 0.009137 0.001343 -0.123755
5.93789 6.88721 5.21787 0.000191 0.008282 0.030355
2.84116 8.52262 4.95928 0.037030 0.075527 -0.043536
-----------------------------------------------------------------------------------
total drift: -0.006723 -0.015637 0.003818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3432667336 eV
energy without entropy= -91.3574822762 energy(sigma->0) = -91.34800525
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.233 2.983 0.004 4.220
3 1.237 2.972 0.005 4.214
4 1.238 2.969 0.005 4.212
5 0.672 0.953 0.304 1.929
6 0.672 0.958 0.310 1.941
7 0.674 0.959 0.305 1.937
8 0.673 0.958 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.137
User time (sec): 157.413
System time (sec): 0.724
Elapsed time (sec): 158.270
Maximum memory used (kb): 889312.
Average memory used (kb): N/A
Minor page faults: 173298
Major page faults: 0
Voluntary context switches: 2052