iterations/neb0_image01_iter240_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 07:42:18
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.556 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.625- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.121 0.644- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.48
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.749- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.680 0.308- 8 1.49
16 0.647 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.675 0.613- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462827810 0.258689990 0.479076210
0.555667400 0.477553550 0.349452750
0.322196700 0.371469880 0.680610600
0.270521010 0.635494800 0.624886470
0.327178730 0.249980560 0.570532330
0.596330590 0.338105940 0.426008110
0.253844420 0.512158040 0.733531010
0.540093930 0.641113770 0.359156860
0.330810290 0.120761910 0.644494280
0.208996020 0.259187390 0.479844380
0.664218060 0.250606180 0.327132130
0.683320670 0.370712060 0.542734850
0.107065530 0.493967980 0.748958290
0.322228700 0.544620970 0.861790070
0.405664930 0.680022110 0.308450720
0.647456420 0.706813980 0.279072920
0.553157920 0.685968000 0.502012640
0.358506770 0.675290650 0.613313270
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)
0.46282781 0.25868999 0.47907621
0.55566740 0.47755355 0.34945275
0.32219670 0.37146988 0.68061060
0.27052101 0.63549480 0.62488647
0.32717873 0.24998056 0.57053233
0.59633059 0.33810594 0.42600811
0.25384442 0.51215804 0.73353101
0.54009393 0.64111377 0.35915686
0.33081029 0.12076191 0.64449428
0.20899602 0.25918739 0.47984438
0.66421806 0.25060618 0.32713213
0.68332067 0.37071206 0.54273485
0.10706553 0.49396798 0.74895829
0.32222870 0.54462097 0.86179007
0.40566493 0.68002211 0.30845072
0.64745642 0.70681398 0.27907292
0.55315792 0.68596800 0.50201264
0.35850677 0.67529065 0.61331327
position of ions in cartesian coordinates (Angst):
4.62827810 2.58689990 4.79076210
5.55667400 4.77553550 3.49452750
3.22196700 3.71469880 6.80610600
2.70521010 6.35494800 6.24886470
3.27178730 2.49980560 5.70532330
5.96330590 3.38105940 4.26008110
2.53844420 5.12158040 7.33531010
5.40093930 6.41113770 3.59156860
3.30810290 1.20761910 6.44494280
2.08996020 2.59187390 4.79844380
6.64218060 2.50606180 3.27132130
6.83320670 3.70712060 5.42734850
1.07065530 4.93967980 7.48958290
3.22228700 5.44620970 8.61790070
4.05664930 6.80022110 3.08450720
6.47456420 7.06813980 2.79072920
5.53157920 6.85968000 5.02012640
3.58506770 6.75290650 6.13313270
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4053 (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) : 0.3653169E+03 (-0.1429703E+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 = 832.97214393
-Hartree energ DENC = -2627.93079561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82436758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172584
eigenvalues EBANDS = -272.27534478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.31691496 eV
energy without entropy = 365.31518912 energy(sigma->0) = 365.31633968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620814E+03 (-0.3489586E+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 = 832.97214393
-Hartree energ DENC = -2627.93079561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82436758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285593
eigenvalues EBANDS = -634.35784615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23554367 eV
energy without entropy = 3.23268775 energy(sigma->0) = 3.23459170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9869979E+02 (-0.9835514E+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 = 832.97214393
-Hartree energ DENC = -2627.93079561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82436758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02050179
eigenvalues EBANDS = -733.07527946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46424378 eV
energy without entropy = -95.48474557 energy(sigma->0) = -95.47107771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4750524E+01 (-0.4738179E+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 = 832.97214393
-Hartree energ DENC = -2627.93079561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82436758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03031937
eigenvalues EBANDS = -737.83562110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21476784 eV
energy without entropy = -100.24508721 energy(sigma->0) = -100.22487429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9378776E-01 (-0.9374234E-01)
number of electron 50.0000065 magnetization
augmentation part 2.6714529 magnetization
Broyden mixing:
rms(total) = 0.22181E+01 rms(broyden)= 0.22170E+01
rms(prec ) = 0.27284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2627.93079561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82436758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02986771
eigenvalues EBANDS = -737.92895721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30855560 eV
energy without entropy = -100.33842331 energy(sigma->0) = -100.31851151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8617170E+01 (-0.3103319E+01)
number of electron 50.0000055 magnetization
augmentation part 2.1074674 magnetization
Broyden mixing:
rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2730.88734738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59100076
PAW double counting = 3100.15321662 -3038.56396703
entropy T*S EENTRO = 0.02175649
eigenvalues EBANDS = -631.61333983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69138525 eV
energy without entropy = -91.71314174 energy(sigma->0) = -91.69863742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8001901E+00 (-0.1826574E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0210868 magnetization
Broyden mixing:
rms(total) = 0.48394E+00 rms(broyden)= 0.48387E+00
rms(prec ) = 0.58928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1417 1.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2756.81158887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66691504
PAW double counting = 4714.91230155 -4653.42868264
entropy T*S EENTRO = 0.01960051
eigenvalues EBANDS = -606.85703589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89119518 eV
energy without entropy = -90.91079569 energy(sigma->0) = -90.89772869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3762986E+00 (-0.5518078E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0443128 magnetization
Broyden mixing:
rms(total) = 0.16792E+00 rms(broyden)= 0.16791E+00
rms(prec ) = 0.22743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2049 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2771.62853937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90159342
PAW double counting = 5425.07152041 -5363.58833749
entropy T*S EENTRO = 0.01806075
eigenvalues EBANDS = -592.89648945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51489661 eV
energy without entropy = -90.53295736 energy(sigma->0) = -90.52091686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8350822E-01 (-0.1340084E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0474101 magnetization
Broyden mixing:
rms(total) = 0.42323E-01 rms(broyden)= 0.42300E-01
rms(prec ) = 0.83527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.3929 1.1061 1.1061 1.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2787.52881716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93414036
PAW double counting = 5733.67664980 -5672.24923850
entropy T*S EENTRO = 0.01728613
eigenvalues EBANDS = -577.88870415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43138839 eV
energy without entropy = -90.44867452 energy(sigma->0) = -90.43715044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4690124E-02 (-0.4661568E-02)
number of electron 50.0000053 magnetization
augmentation part 2.0363478 magnetization
Broyden mixing:
rms(total) = 0.31914E-01 rms(broyden)= 0.31900E-01
rms(prec ) = 0.53415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.2956 2.2956 0.9159 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2796.30482386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30860397
PAW double counting = 5770.62858529 -5709.21555886
entropy T*S EENTRO = 0.01687767
eigenvalues EBANDS = -569.46767760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42669827 eV
energy without entropy = -90.44357594 energy(sigma->0) = -90.43232416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3929232E-02 (-0.7071236E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0391758 magnetization
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.31112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6714 1.9336 1.0145 1.2164 1.2356 1.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2797.00986982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24450816
PAW double counting = 5715.05982937 -5653.61279382
entropy T*S EENTRO = 0.01654747
eigenvalues EBANDS = -568.73614398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43062750 eV
energy without entropy = -90.44717497 energy(sigma->0) = -90.43614332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3584291E-02 (-0.7129928E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0437605 magnetization
Broyden mixing:
rms(total) = 0.13553E-01 rms(broyden)= 0.13543E-01
rms(prec ) = 0.23329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.6241 2.5760 0.9509 1.1184 1.1184 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2799.36803987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31535420
PAW double counting = 5714.92919248 -5653.46969964
entropy T*S EENTRO = 0.01614422
eigenvalues EBANDS = -566.46445831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43421179 eV
energy without entropy = -90.45035601 energy(sigma->0) = -90.43959320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2378282E-02 (-0.1764207E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0417694 magnetization
Broyden mixing:
rms(total) = 0.74612E-02 rms(broyden)= 0.74594E-02
rms(prec ) = 0.14505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
3.2496 2.5725 1.9597 0.9258 1.0858 1.0858 1.0919 1.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2800.29032497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31039124
PAW double counting = 5699.46589568 -5638.00593652
entropy T*S EENTRO = 0.01613738
eigenvalues EBANDS = -565.54004801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43659007 eV
energy without entropy = -90.45272746 energy(sigma->0) = -90.44196920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3089594E-02 (-0.1379967E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0404332 magnetization
Broyden mixing:
rms(total) = 0.64108E-02 rms(broyden)= 0.64077E-02
rms(prec ) = 0.97011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
4.3803 2.4392 2.3916 1.1416 1.1416 1.0628 0.8908 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2801.67296213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34277692
PAW double counting = 5707.91149964 -5646.45175098
entropy T*S EENTRO = 0.01599452
eigenvalues EBANDS = -564.19253276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43967967 eV
energy without entropy = -90.45567419 energy(sigma->0) = -90.44501118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1797965E-02 (-0.3423566E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0394093 magnetization
Broyden mixing:
rms(total) = 0.52544E-02 rms(broyden)= 0.52534E-02
rms(prec ) = 0.75056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
4.9858 2.5700 2.4440 1.0638 1.0638 1.3142 1.0745 1.0745 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.21094487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35846766
PAW double counting = 5712.63606157 -5651.17908240
entropy T*S EENTRO = 0.01589409
eigenvalues EBANDS = -563.66916881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44147763 eV
energy without entropy = -90.45737173 energy(sigma->0) = -90.44677567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1419457E-02 (-0.9676867E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0415919 magnetization
Broyden mixing:
rms(total) = 0.35549E-02 rms(broyden)= 0.35495E-02
rms(prec ) = 0.49849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
6.0641 2.9577 2.5552 1.8385 1.0143 1.0143 1.1163 1.1163 0.9781 0.9781
0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.12074322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34287340
PAW double counting = 5706.62697251 -5645.16535980
entropy T*S EENTRO = 0.01585217
eigenvalues EBANDS = -563.74978728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44289709 eV
energy without entropy = -90.45874926 energy(sigma->0) = -90.44818115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7692402E-03 (-0.1295846E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0416217 magnetization
Broyden mixing:
rms(total) = 0.32051E-02 rms(broyden)= 0.32049E-02
rms(prec ) = 0.40161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.5081 3.0880 2.4168 2.2476 1.0299 1.0299 1.1413 1.1413 0.9995 0.9995
0.9956 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.16026754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34060871
PAW double counting = 5707.42550471 -5645.96419527
entropy T*S EENTRO = 0.01587297
eigenvalues EBANDS = -563.70848503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44366633 eV
energy without entropy = -90.45953930 energy(sigma->0) = -90.44895732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3039830E-03 (-0.1038473E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0414064 magnetization
Broyden mixing:
rms(total) = 0.13280E-02 rms(broyden)= 0.13267E-02
rms(prec ) = 0.17255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
6.9615 3.5750 2.4399 2.4399 1.6901 1.0566 1.0566 1.1314 1.1314 0.9823
0.9823 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.12160310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33746286
PAW double counting = 5708.39561668 -5646.93380460
entropy T*S EENTRO = 0.01587233
eigenvalues EBANDS = -563.74480960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44397031 eV
energy without entropy = -90.45984265 energy(sigma->0) = -90.44926109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1582750E-03 (-0.5452745E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0408097 magnetization
Broyden mixing:
rms(total) = 0.84156E-03 rms(broyden)= 0.84044E-03
rms(prec ) = 0.10381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.1824 3.9472 2.6474 2.2061 1.8257 1.0398 1.0398 1.1164 1.1164 1.0857
1.0857 0.9793 0.8280 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.16962802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34103665
PAW double counting = 5711.21507404 -5649.75420224
entropy T*S EENTRO = 0.01586732
eigenvalues EBANDS = -563.69957147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44412859 eV
energy without entropy = -90.45999591 energy(sigma->0) = -90.44941770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3401638E-04 (-0.4057581E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0407704 magnetization
Broyden mixing:
rms(total) = 0.93496E-03 rms(broyden)= 0.93486E-03
rms(prec ) = 0.11457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
7.6043 4.1450 2.5324 2.2908 2.2908 1.0713 1.0713 1.3539 1.1269 1.1269
1.1124 1.1124 0.9233 0.8510 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.17230006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34133766
PAW double counting = 5710.99168474 -5649.53099479
entropy T*S EENTRO = 0.01587747
eigenvalues EBANDS = -563.69706275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44416261 eV
energy without entropy = -90.46004007 energy(sigma->0) = -90.44945509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3768497E-04 (-0.7786165E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0407852 magnetization
Broyden mixing:
rms(total) = 0.55475E-03 rms(broyden)= 0.55464E-03
rms(prec ) = 0.70633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
7.6283 4.3376 2.8069 2.8069 2.1102 1.4756 1.0623 1.0623 1.0526 1.0526
1.1052 1.1052 0.9230 0.8268 0.8268 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.15935364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34095190
PAW double counting = 5709.69117710 -5648.23051235
entropy T*S EENTRO = 0.01587877
eigenvalues EBANDS = -563.70963719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44420029 eV
energy without entropy = -90.46007906 energy(sigma->0) = -90.44949321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7237877E-05 (-0.7163904E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0407852 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.97214393
-Hartree energ DENC = -2802.14668849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34022359
PAW double counting = 5709.34768171 -5647.88678886
entropy T*S EENTRO = 0.01587109
eigenvalues EBANDS = -563.72180169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44420753 eV
energy without entropy = -90.46007862 energy(sigma->0) = -90.44949789
--------------------------------------------------------------------------------------------------------
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 -79.6880 2 -79.7371 3 -79.6349 4 -79.6213 5 -93.0939
6 -93.1385 7 -92.9762 8 -92.9041 9 -39.6144 10 -39.6013
11 -39.6785 12 -39.6506 13 -39.6312 14 -39.5871 15 -39.8092
16 -39.8283 17 -39.9517 18 -43.8901
E-fermi : -5.8039 XC(G=0): -2.6606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1923 2.00000
2 -24.0154 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
13.681 -16.763 -0.034 -0.019 0.001 0.043 0.024 -0.002
-16.763 20.570 0.044 0.024 -0.002 -0.055 -0.030 0.002
-0.034 0.044 -10.243 0.017 -0.040 12.652 -0.023 0.053
-0.019 0.024 0.017 -10.256 0.067 -0.023 12.670 -0.089
0.001 -0.002 -0.040 0.067 -10.343 0.053 -0.089 12.786
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0.024 -0.030 -0.023 12.670 -0.089 0.031 -15.570 0.120
-0.002 0.002 0.053 -0.089 12.786 -0.071 0.120 -15.726
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.118 0.065 -0.006 0.048 0.026 -0.002
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-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -14.00054 852.08953 -5.11890 -36.70624 -81.18060 -599.73830
Hartree 714.59532 1308.87590 778.67636 -44.06886 -43.84969 -425.01560
E(xc) -204.05489 -203.55173 -204.32949 0.07888 -0.08284 -0.36158
Local -1274.17450 -2719.79159 -1366.91803 88.09796 120.36035 1009.54105
n-local 16.98483 16.49510 15.92552 0.39108 -0.55153 -0.25236
augment 6.84413 6.75581 8.14082 -0.53030 0.30168 0.61460
Kinetic 742.90136 728.47613 762.88216 -7.26445 4.93380 15.21857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3712551 -3.1177850 -3.2085082 -0.0019198 -0.0688351 0.0063815
in kB -5.4013485 -4.9952444 -5.1405992 -0.0030759 -0.1102860 0.0102243
external PRESSURE = -5.1790640 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.161E+03 0.558E+02 0.278E+02 -.175E+03 -.636E+02 -.487E+00 0.141E+02 0.769E+01 -.352E-03 -.939E-03 0.248E-03
-.517E+02 -.342E+02 0.143E+03 0.468E+02 0.287E+02 -.160E+03 0.484E+01 0.540E+01 0.173E+02 0.635E-03 0.346E-03 -.121E-02
0.138E+02 0.603E+02 -.138E+03 -.171E+01 -.633E+02 0.150E+03 -.121E+02 0.314E+01 -.119E+02 -.988E-05 -.349E-03 0.385E-03
0.101E+03 -.162E+03 0.299E+02 -.135E+03 0.170E+03 -.465E+02 0.333E+02 -.801E+01 0.165E+02 -.165E-02 0.106E-02 -.903E-04
0.106E+03 0.136E+03 0.146E+01 -.108E+03 -.138E+03 -.172E+01 0.276E+01 0.223E+01 0.252E+00 -.420E-03 -.459E-03 0.329E-03
-.155E+03 0.667E+02 0.155E+02 0.159E+03 -.675E+02 -.148E+02 -.378E+01 0.853E+00 -.622E+00 0.457E-03 -.159E-04 -.146E-03
0.855E+02 -.321E+02 -.141E+03 -.870E+02 0.336E+02 0.143E+03 0.149E+01 -.167E+01 -.255E+01 -.245E-03 0.128E-02 -.628E-03
-.208E+02 -.145E+03 0.392E+02 0.203E+02 0.148E+03 -.393E+02 0.495E+00 -.304E+01 0.924E-01 0.123E-03 0.244E-03 -.288E-03
0.761E+01 0.445E+02 -.226E+02 -.754E+01 -.473E+02 0.241E+02 -.778E-01 0.275E+01 -.158E+01 -.653E-04 -.148E-03 0.837E-04
0.441E+02 0.133E+02 0.273E+02 -.466E+02 -.132E+02 -.292E+02 0.248E+01 -.192E+00 0.192E+01 -.106E-03 -.540E-04 0.488E-04
-.319E+02 0.306E+02 0.308E+02 0.334E+02 -.324E+02 -.329E+02 -.147E+01 0.189E+01 0.215E+01 0.108E-03 -.130E-03 -.143E-03
-.417E+02 -.746E+00 -.306E+02 0.435E+02 0.141E+01 0.330E+02 -.183E+01 -.673E+00 -.246E+01 0.157E-03 0.798E-05 0.153E-03
0.484E+02 0.109E+01 -.179E+02 -.515E+02 -.146E+01 0.182E+02 0.315E+01 0.378E+00 -.334E+00 -.839E-04 0.633E-04 -.186E-06
-.992E+01 -.134E+02 -.459E+02 0.113E+02 0.140E+02 0.486E+02 -.144E+01 -.681E+00 -.272E+01 0.149E-04 0.968E-04 0.917E-04
0.287E+02 -.238E+02 0.238E+02 -.315E+02 0.246E+02 -.249E+02 0.286E+01 -.811E+00 0.107E+01 -.476E-04 0.720E-04 -.807E-04
-.286E+02 -.267E+02 0.236E+02 0.308E+02 0.280E+02 -.253E+02 -.225E+01 -.137E+01 0.168E+01 0.574E-04 0.764E-04 -.103E-03
-.168E+02 -.286E+02 -.247E+02 0.171E+02 0.295E+02 0.275E+02 -.344E+00 -.906E+00 -.279E+01 0.290E-04 0.124E-03 0.109E-03
-.712E+02 -.578E+02 0.578E+01 0.786E+02 0.613E+02 -.693E+01 -.734E+01 -.354E+01 0.115E+01 -.106E-02 -.297E-03 0.166E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.982E+01 -.249E+02 0.284E-13 0.853E-13 -.400E-13 0.203E+02 0.981E+01 0.249E+02 -.246E-02 0.974E-03 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62828 2.58690 4.79076 0.116468 0.045905 -0.062681
5.55667 4.77554 3.49453 0.014041 -0.003782 0.003607
3.22197 3.71470 6.80611 -0.031461 0.104346 0.055623
2.70521 6.35495 6.24886 0.018387 0.009072 -0.022591
3.27179 2.49981 5.70532 -0.063019 -0.044217 -0.002745
5.96331 3.38106 4.26008 -0.065328 -0.035723 0.044375
2.53844 5.12158 7.33531 0.043633 -0.107026 -0.008577
5.40094 6.41114 3.59157 0.004423 0.007343 0.002685
3.30810 1.20762 6.44494 -0.007554 0.038045 -0.031622
2.08996 2.59187 4.79844 0.026256 -0.018479 0.029613
6.64218 2.50606 3.27132 -0.013623 -0.002979 0.021512
6.83321 3.70712 5.42735 0.000135 -0.008046 -0.010972
1.07066 4.93968 7.48958 0.030003 0.015332 -0.013621
3.22229 5.44621 8.61790 -0.016301 -0.009652 0.006056
4.05665 6.80022 3.08451 0.008576 0.022120 -0.016563
6.47456 7.06814 2.79073 -0.027337 -0.005839 0.015776
5.53158 6.85968 5.02013 -0.018514 -0.002903 -0.011301
3.58507 6.75291 6.13313 -0.018784 -0.003516 0.001426
-----------------------------------------------------------------------------------
total drift: 0.017250 -0.012931 0.002095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442075281 eV
energy without entropy= -90.4600786207 energy(sigma->0) = -90.44949789
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.214
4 1.246 2.944 0.010 4.200
5 0.670 0.957 0.309 1.936
6 0.670 0.956 0.308 1.934
7 0.675 0.959 0.298 1.931
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.870
User time (sec): 159.022
System time (sec): 0.848
Elapsed time (sec): 160.376
Maximum memory used (kb): 887064.
Average memory used (kb): N/A
Minor page faults: 93734
Major page faults: 0
Voluntary context switches: 4880