iterations/neb0_image07_iter30_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 2024.09.29 21:51:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.484- 5 1.64 6 1.65
2 0.547 0.464 0.399- 6 1.62 8 1.64
3 0.332 0.363 0.669- 7 1.63 5 1.64
4 0.366 0.591 0.547- 7 1.65 8 1.68
5 0.333 0.229 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.599 0.316 0.440- 12 1.50 11 1.50 2 1.62 1 1.65
7 0.295 0.521 0.678- 14 1.48 13 1.49 3 1.63 4 1.65
8 0.500 0.613 0.449- 17 1.45 16 1.48 2 1.64 4 1.68
9 0.331 0.110 0.663- 5 1.49
10 0.216 0.232 0.481- 5 1.49
11 0.665 0.241 0.328- 6 1.50
12 0.695 0.327 0.554- 6 1.50
13 0.146 0.524 0.692- 7 1.49
14 0.342 0.561 0.812- 7 1.48
15 0.341 0.807 0.418- 18 0.74
16 0.507 0.680 0.317- 8 1.48
17 0.596 0.679 0.536- 8 1.45
18 0.330 0.792 0.489- 15 0.74
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)
0.469605370 0.224096480 0.483645710
0.546848730 0.464090570 0.398560460
0.331903990 0.362586320 0.669440860
0.365689960 0.591335870 0.547325270
0.332914750 0.228753530 0.573809120
0.598968100 0.315852380 0.439643320
0.294633820 0.520644810 0.678474460
0.500109410 0.613254780 0.449069080
0.330938430 0.109557100 0.662766310
0.216013660 0.231618950 0.481091020
0.665186090 0.241268840 0.327573050
0.694862780 0.326817110 0.554064840
0.146407070 0.524298390 0.692389900
0.342267870 0.561032220 0.812202290
0.340686710 0.807129520 0.418011060
0.506784450 0.679622180 0.317291250
0.596328720 0.678623670 0.536340270
0.329936240 0.791935240 0.489359740
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)
0.46960537 0.22409648 0.48364571
0.54684873 0.46409057 0.39856046
0.33190399 0.36258632 0.66944086
0.36568996 0.59133587 0.54732527
0.33291475 0.22875353 0.57380912
0.59896810 0.31585238 0.43964332
0.29463382 0.52064481 0.67847446
0.50010941 0.61325478 0.44906908
0.33093843 0.10955710 0.66276631
0.21601366 0.23161895 0.48109102
0.66518609 0.24126884 0.32757305
0.69486278 0.32681711 0.55406484
0.14640707 0.52429839 0.69238990
0.34226787 0.56103222 0.81220229
0.34068671 0.80712952 0.41801106
0.50678445 0.67962218 0.31729125
0.59632872 0.67862367 0.53634027
0.32993624 0.79193524 0.48935974
position of ions in cartesian coordinates (Angst):
4.69605370 2.24096480 4.83645710
5.46848730 4.64090570 3.98560460
3.31903990 3.62586320 6.69440860
3.65689960 5.91335870 5.47325270
3.32914750 2.28753530 5.73809120
5.98968100 3.15852380 4.39643320
2.94633820 5.20644810 6.78474460
5.00109410 6.13254780 4.49069080
3.30938430 1.09557100 6.62766310
2.16013660 2.31618950 4.81091020
6.65186090 2.41268840 3.27573050
6.94862780 3.26817110 5.54064840
1.46407070 5.24298390 6.92389900
3.42267870 5.61032220 8.12202290
3.40686710 8.07129520 4.18011060
5.06784450 6.79622180 3.17291250
5.96328720 6.78623670 5.36340270
3.29936240 7.91935240 4.89359740
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3747393E+03 (-0.1431889E+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 = 1130.83693009
-Hartree energ DENC = -2920.06687453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41628427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00743085
eigenvalues EBANDS = -269.16443646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.73929052 eV
energy without entropy = 374.74672137 energy(sigma->0) = 374.74176747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3711364E+03 (-0.3581363E+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 = 1130.83693009
-Hartree energ DENC = -2920.06687453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41628427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00459759
eigenvalues EBANDS = -640.31287095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60288446 eV
energy without entropy = 3.59828687 energy(sigma->0) = 3.60135193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9993659E+02 (-0.9959596E+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 = 1130.83693009
-Hartree energ DENC = -2920.06687453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41628427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779860
eigenvalues EBANDS = -740.26266376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33370733 eV
energy without entropy = -96.35150594 energy(sigma->0) = -96.33964020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4301170E+01 (-0.4289643E+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 = 1130.83693009
-Hartree energ DENC = -2920.06687453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41628427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02446622
eigenvalues EBANDS = -744.57050152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.63487748 eV
energy without entropy = -100.65934370 energy(sigma->0) = -100.64303289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8186097E-01 (-0.8183690E-01)
number of electron 49.9999993 magnetization
augmentation part 2.7080701 magnetization
Broyden mixing:
rms(total) = 0.22833E+01 rms(broyden)= 0.22824E+01
rms(prec ) = 0.27895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -2920.06687453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41628427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02404518
eigenvalues EBANDS = -744.65194145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.71673845 eV
energy without entropy = -100.74078363 energy(sigma->0) = -100.72475351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.8779278E+01 (-0.3064527E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1421280 magnetization
Broyden mixing:
rms(total) = 0.11949E+01 rms(broyden)= 0.11945E+01
rms(prec ) = 0.13294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3022.69556134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21550260
PAW double counting = 3162.90758904 -3101.30645709
entropy T*S EENTRO = 0.02425321
eigenvalues EBANDS = -638.55486852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.93746082 eV
energy without entropy = -91.96171403 energy(sigma->0) = -91.94554522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8997213E+00 (-0.1724484E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0510810 magnetization
Broyden mixing:
rms(total) = 0.48146E+00 rms(broyden)= 0.48139E+00
rms(prec ) = 0.58703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1124 1.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3050.17203992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41295571
PAW double counting = 4899.89932573 -4838.43757348
entropy T*S EENTRO = 0.02067389
eigenvalues EBANDS = -612.23316273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03773951 eV
energy without entropy = -91.05841340 energy(sigma->0) = -91.04463081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3827048E+00 (-0.5662617E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0709064 magnetization
Broyden mixing:
rms(total) = 0.16629E+00 rms(broyden)= 0.16627E+00
rms(prec ) = 0.22737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1704 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3066.01813932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68728214
PAW double counting = 5653.57613594 -5592.12521522
entropy T*S EENTRO = 0.01828212
eigenvalues EBANDS = -597.26546163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65503469 eV
energy without entropy = -90.67331681 energy(sigma->0) = -90.66112873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8750548E-01 (-0.1324914E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0729342 magnetization
Broyden mixing:
rms(total) = 0.43726E-01 rms(broyden)= 0.43703E-01
rms(prec ) = 0.88595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.4185 1.0927 1.0927 1.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3082.17209365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68403182
PAW double counting = 5952.98617571 -5891.59166892
entropy T*S EENTRO = 0.01798355
eigenvalues EBANDS = -581.96403900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56752920 eV
energy without entropy = -90.58551276 energy(sigma->0) = -90.57352372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1059174E-01 (-0.4197254E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0634537 magnetization
Broyden mixing:
rms(total) = 0.29675E-01 rms(broyden)= 0.29663E-01
rms(prec ) = 0.54374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
2.5109 2.5109 0.9540 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3091.94260778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06850182
PAW double counting = 5974.96241614 -5913.58233938
entropy T*S EENTRO = 0.01820382
eigenvalues EBANDS = -572.55319337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55693747 eV
energy without entropy = -90.57514129 energy(sigma->0) = -90.56300541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4819769E-02 (-0.1213822E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0704835 magnetization
Broyden mixing:
rms(total) = 0.16425E-01 rms(broyden)= 0.16417E-01
rms(prec ) = 0.31266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
2.6525 2.3511 0.9298 1.1444 1.1444 1.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3093.95721183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99352028
PAW double counting = 5884.09796931 -5822.66954106
entropy T*S EENTRO = 0.01804054
eigenvalues EBANDS = -570.51661576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56175724 eV
energy without entropy = -90.57979778 energy(sigma->0) = -90.56777075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2258871E-02 (-0.2017952E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0698961 magnetization
Broyden mixing:
rms(total) = 0.11404E-01 rms(broyden)= 0.11404E-01
rms(prec ) = 0.21102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
3.6665 2.5497 2.0895 1.1562 1.1562 0.9362 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3096.41764842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08132148
PAW double counting = 5903.92977031 -5842.50168417
entropy T*S EENTRO = 0.01792882
eigenvalues EBANDS = -568.14578541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56401611 eV
energy without entropy = -90.58194493 energy(sigma->0) = -90.56999238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4909430E-02 (-0.3154020E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0662391 magnetization
Broyden mixing:
rms(total) = 0.65742E-02 rms(broyden)= 0.65682E-02
rms(prec ) = 0.10636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
3.8768 2.4354 2.2940 0.9582 1.1250 1.1250 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3098.86040180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12902065
PAW double counting = 5914.81322912 -5853.38523446
entropy T*S EENTRO = 0.01784399
eigenvalues EBANDS = -565.75546432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56892554 eV
energy without entropy = -90.58676953 energy(sigma->0) = -90.57487354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1720973E-02 (-0.3647273E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0671549 magnetization
Broyden mixing:
rms(total) = 0.33712E-02 rms(broyden)= 0.33706E-02
rms(prec ) = 0.66906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
5.4227 2.6840 2.3928 1.4412 0.9440 1.1529 1.1529 1.1446 1.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.00073037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12220878
PAW double counting = 5911.12385042 -5849.69377662
entropy T*S EENTRO = 0.01783773
eigenvalues EBANDS = -565.61211775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57064651 eV
energy without entropy = -90.58848425 energy(sigma->0) = -90.57659243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3339518E-02 (-0.7558231E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0679402 magnetization
Broyden mixing:
rms(total) = 0.32655E-02 rms(broyden)= 0.32630E-02
rms(prec ) = 0.47774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
5.8326 2.7270 2.3319 1.7125 0.9160 0.9160 1.0605 1.0605 1.0162 1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.25729500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11452553
PAW double counting = 5908.81592030 -5847.38695608
entropy T*S EENTRO = 0.01782731
eigenvalues EBANDS = -565.35008938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57398603 eV
energy without entropy = -90.59181334 energy(sigma->0) = -90.57992847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3879617E-03 (-0.5860383E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0677118 magnetization
Broyden mixing:
rms(total) = 0.20096E-02 rms(broyden)= 0.20094E-02
rms(prec ) = 0.31979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
6.1492 2.7082 2.5214 1.8132 1.1114 1.1114 1.1285 1.1285 1.0188 1.0188
0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.28270874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11373326
PAW double counting = 5908.63372187 -5847.20474491
entropy T*S EENTRO = 0.01780408
eigenvalues EBANDS = -565.32426084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57437399 eV
energy without entropy = -90.59217807 energy(sigma->0) = -90.58030869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.8947457E-03 (-0.2128602E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0675254 magnetization
Broyden mixing:
rms(total) = 0.15730E-02 rms(broyden)= 0.15708E-02
rms(prec ) = 0.22305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.0086 3.3329 2.5484 2.0991 1.0783 1.0783 1.3988 1.1216 1.1216 0.9208
0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.28238623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11233040
PAW double counting = 5910.33374984 -5848.90437309
entropy T*S EENTRO = 0.01775627
eigenvalues EBANDS = -565.32442721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57526874 eV
energy without entropy = -90.59302501 energy(sigma->0) = -90.58118750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3467431E-03 (-0.3842196E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0675808 magnetization
Broyden mixing:
rms(total) = 0.11949E-02 rms(broyden)= 0.11948E-02
rms(prec ) = 0.15642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
7.3871 3.8090 2.6271 2.2749 1.6660 1.0380 1.0380 1.1024 1.1024 0.9226
0.9226 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.22958134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10904881
PAW double counting = 5909.46670385 -5848.03712592
entropy T*S EENTRO = 0.01776503
eigenvalues EBANDS = -565.37450720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57561548 eV
energy without entropy = -90.59338052 energy(sigma->0) = -90.58153716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1418300E-03 (-0.2164910E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0675880 magnetization
Broyden mixing:
rms(total) = 0.46325E-03 rms(broyden)= 0.46277E-03
rms(prec ) = 0.63224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
7.5068 4.2904 2.5247 2.4927 1.8480 1.1039 1.1039 1.1209 1.1209 1.1402
0.9397 0.9397 1.0368 1.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.21120882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10841237
PAW double counting = 5909.42974307 -5848.00011157
entropy T*S EENTRO = 0.01777124
eigenvalues EBANDS = -565.39244488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57575731 eV
energy without entropy = -90.59352855 energy(sigma->0) = -90.58168106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.6006994E-04 (-0.1171932E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0675515 magnetization
Broyden mixing:
rms(total) = 0.32516E-03 rms(broyden)= 0.32471E-03
rms(prec ) = 0.42816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.7232 4.4979 2.6261 2.6261 1.6949 1.6949 1.0821 1.0821 1.1263 1.1263
1.1570 1.1570 0.9449 0.9449 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.20876234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10871853
PAW double counting = 5909.54141014 -5848.11211840
entropy T*S EENTRO = 0.01777806
eigenvalues EBANDS = -565.39492466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57581738 eV
energy without entropy = -90.59359544 energy(sigma->0) = -90.58174340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2703124E-04 (-0.4891867E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0675810 magnetization
Broyden mixing:
rms(total) = 0.36940E-03 rms(broyden)= 0.36936E-03
rms(prec ) = 0.46378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.8404 4.7851 2.7641 2.7411 1.8504 1.8504 1.1093 1.1093 1.1468 1.1468
1.1353 1.1353 0.9280 0.9280 0.8929 0.8079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.20893888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10868244
PAW double counting = 5909.38794507 -5847.95869390
entropy T*S EENTRO = 0.01777550
eigenvalues EBANDS = -565.39469593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57584441 eV
energy without entropy = -90.59361991 energy(sigma->0) = -90.58176958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6775207E-05 (-0.1040094E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0675810 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.83693009
-Hartree energ DENC = -3099.21173788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10881648
PAW double counting = 5909.43143254 -5848.00216929
entropy T*S EENTRO = 0.01777340
eigenvalues EBANDS = -565.39204772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57585119 eV
energy without entropy = -90.59362459 energy(sigma->0) = -90.58177565
--------------------------------------------------------------------------------------------------------
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 -79.5470 2 -79.7160 3 -79.5366 4 -79.7968 5 -93.0229
6 -93.0424 7 -93.1372 8 -93.3525 9 -39.6086 10 -39.5954
11 -39.5739 12 -39.4868 13 -39.6618 14 -39.6440 15 -40.7213
16 -39.9310 17 -39.8466 18 -40.8374
E-fermi : -5.6810 XC(G=0): -2.5761 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.7880 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.731 20.528 0.057 0.029 -0.006 -0.072 -0.037 0.007
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-0.023 0.029 0.012 -10.224 0.061 -0.016 12.625 -0.082
0.005 -0.006 -0.038 0.061 -10.313 0.051 -0.082 12.745
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total augmentation occupancy for first ion, spin component: 1
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0.158 0.145 2.277 -0.025 0.074 0.283 -0.017 0.052
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-0.007 -0.003 0.052 -0.085 0.409 0.015 -0.024 0.076
------------------------ 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 38.30370 1265.37476 -172.84368 -78.00339 -42.20239 -747.69093
Hartree 767.35583 1709.20463 622.65776 -56.77124 -35.01371 -486.91184
E(xc) -204.86221 -204.21640 -204.95545 -0.14392 -0.08972 -0.61779
Local -1386.81787 -3535.30167 -1033.42445 132.65436 75.73912 1212.90085
n-local 13.77507 13.86825 15.78246 0.95188 0.90614 -1.10094
augment 7.77951 7.17448 7.71669 -0.03780 -0.13832 0.83780
Kinetic 754.04837 738.16973 753.42690 0.00272 0.27993 25.51555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8845347 1.8068353 -4.1067116 -1.3473923 -0.5189397 2.9327086
in kB -4.6215361 2.8948705 -6.5796803 -2.1587614 -0.8314334 4.6987192
external PRESSURE = -2.7687820 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.200E+03 0.680E+02 0.383E+02 -.218E+03 -.774E+02 -.180E+01 0.182E+02 0.934E+01 0.148E-03 0.286E-03 0.534E-03
-.107E+03 -.399E+02 0.174E+03 0.106E+03 0.415E+02 -.192E+03 0.204E+01 -.154E+01 0.187E+02 0.313E-03 0.371E-03 0.680E-03
0.621E+02 0.697E+02 -.188E+03 -.548E+02 -.755E+02 0.205E+03 -.717E+01 0.487E+01 -.170E+02 0.291E-03 -.249E-03 0.122E-02
0.932E+02 -.153E+03 0.306E+01 -.103E+03 0.161E+03 -.992E+01 0.945E+01 -.804E+01 0.668E+01 0.523E-03 0.615E-04 0.503E-03
0.121E+03 0.144E+03 -.167E+02 -.123E+03 -.146E+03 0.165E+02 0.212E+01 0.186E+01 0.324E+00 -.409E-03 0.950E-03 0.124E-02
-.177E+03 0.749E+02 0.424E+02 0.180E+03 -.758E+02 -.412E+02 -.262E+01 0.154E+00 -.895E+00 0.534E-03 0.115E-03 0.343E-04
0.112E+03 -.969E+02 -.135E+03 -.114E+03 0.944E+02 0.140E+03 0.192E+01 0.211E+01 -.481E+01 -.715E-04 -.165E-02 0.101E-02
-.682E+02 -.156E+03 0.591E+02 0.750E+02 0.158E+03 -.599E+02 -.696E+01 -.260E+01 0.127E+01 0.839E-03 0.409E-03 -.351E-03
0.106E+02 0.418E+02 -.295E+02 -.106E+02 -.443E+02 0.314E+02 0.317E-01 0.254E+01 -.191E+01 -.492E-04 0.240E-04 0.707E-04
0.464E+02 0.154E+02 0.267E+02 -.488E+02 -.154E+02 -.286E+02 0.244E+01 -.542E-01 0.196E+01 -.527E-04 0.123E-04 0.804E-04
-.325E+02 0.256E+02 0.365E+02 0.337E+02 -.269E+02 -.388E+02 -.139E+01 0.161E+01 0.229E+01 0.799E-04 -.291E-04 -.466E-04
-.462E+02 0.617E+01 -.289E+02 0.481E+02 -.593E+01 0.312E+02 -.199E+01 -.203E+00 -.236E+01 0.418E-04 0.280E-04 0.362E-04
0.508E+02 -.105E+02 -.162E+02 -.540E+02 0.109E+02 0.161E+02 0.312E+01 0.367E-01 -.447E+00 0.131E-04 -.835E-04 0.115E-03
-.359E+01 -.203E+02 -.505E+02 0.500E+01 0.215E+02 0.535E+02 -.958E+00 -.769E+00 -.299E+01 -.242E-04 -.900E-04 0.107E-05
0.101E+02 -.257E+02 0.330E+02 -.943E+01 0.273E+02 -.387E+02 -.668E+00 -.112E+01 0.510E+01 0.499E-04 0.751E-04 0.187E-04
-.839E+01 -.314E+02 0.444E+02 0.797E+01 0.331E+02 -.474E+02 -.353E+00 -.136E+01 0.294E+01 0.541E-04 0.669E-04 0.481E-05
-.405E+02 -.333E+02 -.206E+02 0.432E+02 0.350E+02 0.230E+02 -.221E+01 -.153E+01 -.201E+01 0.658E-05 0.795E-05 -.288E-04
0.181E+02 -.259E+02 -.126E+02 -.192E+02 0.250E+02 0.181E+02 0.886E+00 0.110E+01 -.515E+01 0.383E-04 0.160E-03 -.267E-04
-----------------------------------------------------------------------------------------------
0.410E+01 -.153E+02 -.111E+02 -.888E-13 0.249E-13 -.497E-13 -.410E+01 0.153E+02 0.111E+02 0.232E-02 0.469E-03 0.509E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69605 2.24096 4.83646 0.109335 -0.113583 -0.036235
5.46849 4.64091 3.98560 0.199102 0.087930 -0.132468
3.31904 3.62586 6.69441 0.121056 -0.938071 -0.049322
3.65690 5.91336 5.47325 -0.053824 0.179577 -0.171732
3.32915 2.28754 5.73809 -0.044868 0.057501 0.133796
5.98968 3.15852 4.39643 0.234898 -0.775234 0.278337
2.94634 5.20645 6.78474 0.034412 -0.352747 0.058619
5.00109 6.13255 4.49069 -0.216564 -0.808886 0.388384
3.30938 1.09557 6.62766 -0.016720 0.002544 -0.033420
2.16014 2.31619 4.81091 -0.004694 -0.017371 0.035549
6.65186 2.41269 3.27573 -0.173796 0.344074 0.020854
6.94863 3.26817 5.54065 -0.071892 0.042047 -0.023685
1.46407 5.24298 6.92390 -0.083889 0.446561 -0.621999
3.42268 5.61032 8.12202 0.448182 0.482964 -0.030734
3.40687 8.07130 4.18011 -0.019029 0.517311 -0.565549
5.06784 6.79622 3.17291 -0.774990 0.379016 -0.004626
5.96329 6.78624 5.36340 0.502887 0.235523 0.399151
3.29936 7.91935 4.89360 -0.189609 0.230846 0.355081
-----------------------------------------------------------------------------------
total drift: 0.009504 0.008542 -0.010786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5758511879 eV
energy without entropy= -90.5936245868 energy(sigma->0) = -90.58177565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.217
2 1.237 2.983 0.005 4.225
3 1.237 2.983 0.005 4.224
4 1.232 2.967 0.004 4.203
5 0.672 0.959 0.308 1.939
6 0.671 0.961 0.312 1.944
7 0.671 0.962 0.312 1.945
8 0.673 0.945 0.296 1.914
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.154
15 0.162 0.001 0.000 0.163
16 0.152 0.001 0.000 0.153
17 0.157 0.001 0.000 0.157
18 0.159 0.002 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.443
User time (sec): 156.627
System time (sec): 0.816
Elapsed time (sec): 157.622
Maximum memory used (kb): 895644.
Average memory used (kb): N/A
Minor page faults: 160680
Major page faults: 0
Voluntary context switches: 2447