./iterations/neb0_image01_iter260_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 08:38:24
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 0.480- 5 1.64 6 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.64
3 0.322 0.370 0.682- 5 1.64 7 1.65
4 0.272 0.633 0.622- 18 0.97 7 1.65
5 0.327 0.249 0.571- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.332 0.120 0.644- 5 1.48
10 0.209 0.258 0.482- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.371 0.542- 6 1.49
13 0.108 0.494 0.747- 7 1.48
14 0.321 0.546 0.861- 7 1.49
15 0.407 0.681 0.307- 8 1.49
16 0.649 0.706 0.280- 8 1.49
17 0.553 0.687 0.502- 8 1.50
18 0.358 0.676 0.615- 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)
0.462606410 0.259125010 0.479524850
0.554864690 0.477852720 0.349887070
0.321851340 0.369933260 0.682408140
0.271560010 0.633190010 0.622421900
0.327328510 0.249470790 0.571391960
0.595669630 0.338581020 0.426264450
0.254164150 0.511409400 0.732880200
0.540263490 0.641393830 0.359117710
0.331601210 0.120031050 0.643974270
0.208746140 0.258272430 0.482014240
0.662907310 0.251368450 0.327045960
0.682837600 0.371353120 0.542446980
0.107646050 0.494197270 0.747049080
0.321411360 0.546271920 0.860818950
0.406668990 0.681014730 0.306721290
0.648816800 0.705925170 0.280348000
0.552722570 0.686982260 0.501510570
0.358419650 0.676145280 0.615232290
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)
0.46260641 0.25912501 0.47952485
0.55486469 0.47785272 0.34988707
0.32185134 0.36993326 0.68240814
0.27156001 0.63319001 0.62242190
0.32732851 0.24947079 0.57139196
0.59566963 0.33858102 0.42626445
0.25416415 0.51140940 0.73288020
0.54026349 0.64139383 0.35911771
0.33160121 0.12003105 0.64397427
0.20874614 0.25827243 0.48201424
0.66290731 0.25136845 0.32704596
0.68283760 0.37135312 0.54244698
0.10764605 0.49419727 0.74704908
0.32141136 0.54627192 0.86081895
0.40666899 0.68101473 0.30672129
0.64881680 0.70592517 0.28034800
0.55272257 0.68698226 0.50151057
0.35841965 0.67614528 0.61523229
position of ions in cartesian coordinates (Angst):
4.62606410 2.59125010 4.79524850
5.54864690 4.77852720 3.49887070
3.21851340 3.69933260 6.82408140
2.71560010 6.33190010 6.22421900
3.27328510 2.49470790 5.71391960
5.95669630 3.38581020 4.26264450
2.54164150 5.11409400 7.32880200
5.40263490 6.41393830 3.59117710
3.31601210 1.20031050 6.43974270
2.08746140 2.58272430 4.82014240
6.62907310 2.51368450 3.27045960
6.82837600 3.71353120 5.42446980
1.07646050 4.94197270 7.47049080
3.21411360 5.46271920 8.60818950
4.06668990 6.81014730 3.06721290
6.48816800 7.05925170 2.80348000
5.52722570 6.86982260 5.01510570
3.58419650 6.76145280 6.15232290
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3659456E+03 (-0.1430155E+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 = 838.74606802
-Hartree energ DENC = -2632.79835795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87136501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00165526
eigenvalues EBANDS = -272.59990819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.94564014 eV
energy without entropy = 365.94398488 energy(sigma->0) = 365.94508839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626255E+03 (-0.3494220E+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 = 838.74606802
-Hartree energ DENC = -2632.79835795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87136501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00240439
eigenvalues EBANDS = -635.22617982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32011764 eV
energy without entropy = 3.31771325 energy(sigma->0) = 3.31931618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9882965E+02 (-0.9848166E+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 = 838.74606802
-Hartree energ DENC = -2632.79835795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87136501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02088126
eigenvalues EBANDS = -734.07430456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50953023 eV
energy without entropy = -95.53041149 energy(sigma->0) = -95.51649065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4743918E+01 (-0.4731605E+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 = 838.74606802
-Hartree energ DENC = -2632.79835795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87136501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03059897
eigenvalues EBANDS = -738.82794039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25344835 eV
energy without entropy = -100.28404732 energy(sigma->0) = -100.26364801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9329346E-01 (-0.9324985E-01)
number of electron 50.0000121 magnetization
augmentation part 2.6715835 magnetization
Broyden mixing:
rms(total) = 0.22250E+01 rms(broyden)= 0.22240E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2632.79835795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87136501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03017591
eigenvalues EBANDS = -738.92081078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34674181 eV
energy without entropy = -100.37691771 energy(sigma->0) = -100.35680044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8639483E+01 (-0.3096113E+01)
number of electron 50.0000102 magnetization
augmentation part 2.1086760 magnetization
Broyden mixing:
rms(total) = 0.11712E+01 rms(broyden)= 0.11708E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2735.89583802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64805715
PAW double counting = 3109.61621125 -3048.03297997
entropy T*S EENTRO = 0.02071947
eigenvalues EBANDS = -632.44464810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70725899 eV
energy without entropy = -91.72797846 energy(sigma->0) = -91.71416548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8131330E+00 (-0.1833566E+00)
number of electron 50.0000100 magnetization
augmentation part 2.0216873 magnetization
Broyden mixing:
rms(total) = 0.48456E+00 rms(broyden)= 0.48449E+00
rms(prec ) = 0.59011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1405 1.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2762.09494971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74389419
PAW double counting = 4743.36590769 -4681.89352697
entropy T*S EENTRO = 0.01886285
eigenvalues EBANDS = -607.41553325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89412598 eV
energy without entropy = -90.91298883 energy(sigma->0) = -90.90041360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3789755E+00 (-0.5568767E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0450535 magnetization
Broyden mixing:
rms(total) = 0.16788E+00 rms(broyden)= 0.16787E+00
rms(prec ) = 0.22750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2061 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2776.98815059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98348828
PAW double counting = 5461.33294578 -5399.86229661
entropy T*S EENTRO = 0.01780009
eigenvalues EBANDS = -593.38015661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51515043 eV
energy without entropy = -90.53295053 energy(sigma->0) = -90.52108380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8370052E-01 (-0.1350480E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0482614 magnetization
Broyden mixing:
rms(total) = 0.42522E-01 rms(broyden)= 0.42499E-01
rms(prec ) = 0.83953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.3837 1.1082 1.1082 1.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2792.92126637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01715886
PAW double counting = 5773.83035171 -5712.41582199
entropy T*S EENTRO = 0.01719971
eigenvalues EBANDS = -578.34029107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43144992 eV
energy without entropy = -90.44864963 energy(sigma->0) = -90.43718315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4818884E-02 (-0.4592737E-02)
number of electron 50.0000100 magnetization
augmentation part 2.0371805 magnetization
Broyden mixing:
rms(total) = 0.31724E-01 rms(broyden)= 0.31710E-01
rms(prec ) = 0.53450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
2.2944 2.2944 0.9125 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2801.66690967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38897507
PAW double counting = 5811.68979048 -5750.28932655
entropy T*S EENTRO = 0.01694016
eigenvalues EBANDS = -569.94731973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42663103 eV
energy without entropy = -90.44357119 energy(sigma->0) = -90.43227775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3866656E-02 (-0.6619786E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0396378 magnetization
Broyden mixing:
rms(total) = 0.13498E-01 rms(broyden)= 0.13497E-01
rms(prec ) = 0.31692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.6743 1.9536 1.0311 1.1743 1.2335 1.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2802.52314068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33398280
PAW double counting = 5758.33927118 -5696.90531788
entropy T*S EENTRO = 0.01662832
eigenvalues EBANDS = -569.07314064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43049769 eV
energy without entropy = -90.44712601 energy(sigma->0) = -90.43604046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3602405E-02 (-0.7059637E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0443329 magnetization
Broyden mixing:
rms(total) = 0.13174E-01 rms(broyden)= 0.13163E-01
rms(prec ) = 0.23102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
2.6051 2.6051 0.9525 1.1226 1.1226 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2804.85328957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40176163
PAW double counting = 5756.19300056 -5694.74612395
entropy T*S EENTRO = 0.01623329
eigenvalues EBANDS = -566.82690127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43410009 eV
energy without entropy = -90.45033338 energy(sigma->0) = -90.43951119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2541526E-02 (-0.1622995E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0426389 magnetization
Broyden mixing:
rms(total) = 0.74122E-02 rms(broyden)= 0.74108E-02
rms(prec ) = 0.14449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
3.3045 2.5718 1.9974 0.9271 1.0877 1.0877 1.0909 1.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2805.76652597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39388856
PAW double counting = 5739.41627422 -5677.96824501
entropy T*S EENTRO = 0.01626145
eigenvalues EBANDS = -565.90951408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43664162 eV
energy without entropy = -90.45290307 energy(sigma->0) = -90.44206210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3037254E-02 (-0.1311369E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0413784 magnetization
Broyden mixing:
rms(total) = 0.59547E-02 rms(broyden)= 0.59517E-02
rms(prec ) = 0.92669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
4.4161 2.4595 2.3758 1.1407 1.1407 1.0564 0.8985 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.15247877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42620236
PAW double counting = 5748.06355470 -5686.61590799
entropy T*S EENTRO = 0.01614904
eigenvalues EBANDS = -564.55841743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43967887 eV
energy without entropy = -90.45582792 energy(sigma->0) = -90.44506189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1926114E-02 (-0.3682605E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0402731 magnetization
Broyden mixing:
rms(total) = 0.48010E-02 rms(broyden)= 0.47998E-02
rms(prec ) = 0.69825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
5.1371 2.6245 2.3989 1.4222 1.0718 1.0718 1.0734 1.0734 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.69307808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44186860
PAW double counting = 5753.19043328 -5691.74597385
entropy T*S EENTRO = 0.01604814
eigenvalues EBANDS = -564.03212229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44160499 eV
energy without entropy = -90.45765313 energy(sigma->0) = -90.44695437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1458296E-02 (-0.8523835E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0423196 magnetization
Broyden mixing:
rms(total) = 0.34843E-02 rms(broyden)= 0.34796E-02
rms(prec ) = 0.48461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8825
6.1204 3.0104 2.5602 1.8594 1.0193 1.0193 1.1287 1.1287 1.0396 0.9447
0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.60837654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42623740
PAW double counting = 5747.37949091 -5685.93041517
entropy T*S EENTRO = 0.01599498
eigenvalues EBANDS = -564.10721408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44306328 eV
energy without entropy = -90.45905827 energy(sigma->0) = -90.44839494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7230427E-03 (-0.1223805E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0423617 magnetization
Broyden mixing:
rms(total) = 0.28076E-02 rms(broyden)= 0.28074E-02
rms(prec ) = 0.35387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
6.5583 3.1406 2.4910 2.1796 1.0372 1.0372 1.1428 1.1428 1.0663 0.8986
0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.64503382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42447598
PAW double counting = 5748.65273131 -5687.20376021
entropy T*S EENTRO = 0.01602626
eigenvalues EBANDS = -564.06944507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44378633 eV
energy without entropy = -90.45981259 energy(sigma->0) = -90.44912841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2773973E-03 (-0.1161142E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0420477 magnetization
Broyden mixing:
rms(total) = 0.98507E-03 rms(broyden)= 0.98295E-03
rms(prec ) = 0.13193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9507
6.9957 3.5356 2.4758 2.4758 1.7145 1.0543 1.0543 1.1512 1.1512 0.9954
0.9954 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.61620388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42231744
PAW double counting = 5749.54225322 -5688.09304972
entropy T*S EENTRO = 0.01603521
eigenvalues EBANDS = -564.09663522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44406372 eV
energy without entropy = -90.46009893 energy(sigma->0) = -90.44940879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1565633E-03 (-0.3374946E-05)
number of electron 50.0000100 magnetization
augmentation part 2.0416572 magnetization
Broyden mixing:
rms(total) = 0.65060E-03 rms(broyden)= 0.64992E-03
rms(prec ) = 0.81051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9536
7.2629 4.0823 2.7145 2.2388 1.8867 1.0388 1.0388 1.1373 1.1373 1.0811
1.0811 0.9673 0.8421 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.64565689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42477471
PAW double counting = 5751.57339640 -5690.12492051
entropy T*S EENTRO = 0.01602553
eigenvalues EBANDS = -564.06905874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44422029 eV
energy without entropy = -90.46024581 energy(sigma->0) = -90.44956213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2983331E-04 (-0.5725521E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0415776 magnetization
Broyden mixing:
rms(total) = 0.81651E-03 rms(broyden)= 0.81642E-03
rms(prec ) = 0.99910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.5654 4.2151 2.5678 2.1314 2.1314 1.5794 1.0636 1.0636 1.1663 1.1663
1.0834 1.0834 0.8894 0.8536 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.65237252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42530489
PAW double counting = 5751.66609457 -5690.21777367
entropy T*S EENTRO = 0.01603478
eigenvalues EBANDS = -564.06275739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44425012 eV
energy without entropy = -90.46028490 energy(sigma->0) = -90.44959505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3110070E-04 (-0.5776436E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0416144 magnetization
Broyden mixing:
rms(total) = 0.47546E-03 rms(broyden)= 0.47539E-03
rms(prec ) = 0.60647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.6508 4.5374 2.7688 2.7688 2.1265 1.5507 1.0501 1.0501 1.0648 1.0648
1.0804 1.0804 0.8638 0.8638 0.9061 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.63586731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42458573
PAW double counting = 5750.30278378 -5688.85445784
entropy T*S EENTRO = 0.01603404
eigenvalues EBANDS = -564.07857884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44428122 eV
energy without entropy = -90.46031526 energy(sigma->0) = -90.44962590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8839457E-05 (-0.5281561E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0416144 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.74606802
-Hartree energ DENC = -2807.62684659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42411323
PAW double counting = 5750.01555699 -5688.56708248
entropy T*S EENTRO = 0.01602707
eigenvalues EBANDS = -564.08727751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44429006 eV
energy without entropy = -90.46031713 energy(sigma->0) = -90.44963242
--------------------------------------------------------------------------------------------------------
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 -79.6976 2 -79.7285 3 -79.6565 4 -79.6222 5 -93.0874
6 -93.1173 7 -92.9672 8 -92.8767 9 -39.6278 10 -39.6205
11 -39.6709 12 -39.6561 13 -39.6368 14 -39.6215 15 -39.7902
16 -39.8137 17 -39.9394 18 -43.9015
E-fermi : -5.8133 XC(G=0): -2.6569 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0229 2.00000
3 -23.6894 2.00000
4 -23.3572 2.00000
5 -14.1230 2.00000
6 -13.3917 2.00000
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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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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -16.89517 856.46328 -0.82409 -31.55677 -85.28907 -597.34585
Hartree 714.36197 1311.11273 782.15391 -42.03804 -47.53398 -425.53933
E(xc) -204.17709 -203.65400 -204.43282 0.09408 -0.08641 -0.34537
Local -1271.74668 -2725.86162 -1374.72497 81.71616 128.33967 1008.71978
n-local 17.15285 16.71978 15.97919 0.38477 -0.41787 -0.20913
augment 6.86689 6.70118 8.13487 -0.57221 0.27559 0.54716
Kinetic 744.01384 728.38066 763.37086 -7.99308 4.58197 14.12914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8903400 -2.6049403 -2.8099907 0.0349080 -0.1301065 -0.0436142
in kB -4.6308372 -4.1735763 -4.5021034 0.0559288 -0.2084536 -0.0698777
external PRESSURE = -4.4355056 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.161E+03 0.560E+02 0.276E+02 -.175E+03 -.637E+02 -.458E+00 0.140E+02 0.773E+01 -.385E-03 -.119E-02 0.126E-03
-.509E+02 -.342E+02 0.143E+03 0.458E+02 0.288E+02 -.160E+03 0.505E+01 0.542E+01 0.172E+02 0.624E-03 0.365E-03 -.129E-02
0.139E+02 0.623E+02 -.141E+03 -.201E+01 -.658E+02 0.154E+03 -.118E+02 0.363E+01 -.124E+02 -.259E-03 -.251E-03 0.431E-03
0.101E+03 -.159E+03 0.339E+02 -.134E+03 0.166E+03 -.524E+02 0.328E+02 -.636E+01 0.185E+02 -.133E-02 0.988E-03 -.479E-04
0.105E+03 0.136E+03 0.178E+01 -.108E+03 -.138E+03 -.203E+01 0.290E+01 0.237E+01 0.221E+00 -.426E-03 -.711E-03 0.809E-04
-.156E+03 0.666E+02 0.157E+02 0.159E+03 -.675E+02 -.151E+02 -.373E+01 0.838E+00 -.579E+00 0.425E-03 0.814E-04 -.239E-03
0.856E+02 -.343E+02 -.141E+03 -.872E+02 0.359E+02 0.143E+03 0.164E+01 -.164E+01 -.251E+01 -.387E-03 0.122E-02 -.332E-03
-.212E+02 -.145E+03 0.395E+02 0.208E+02 0.148E+03 -.396E+02 0.313E+00 -.307E+01 0.112E+00 0.101E-03 0.997E-04 -.266E-03
0.743E+01 0.449E+02 -.223E+02 -.733E+01 -.477E+02 0.239E+02 -.902E-01 0.279E+01 -.157E+01 -.666E-04 -.144E-03 0.507E-04
0.444E+02 0.136E+02 0.272E+02 -.469E+02 -.134E+02 -.291E+02 0.252E+01 -.182E+00 0.191E+01 -.935E-04 -.788E-04 0.449E-04
-.319E+02 0.306E+02 0.310E+02 0.334E+02 -.325E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.988E-04 -.123E-03 -.109E-03
-.419E+02 -.818E+00 -.305E+02 0.438E+02 0.149E+01 0.330E+02 -.185E+01 -.684E+00 -.246E+01 0.173E-03 -.844E-05 0.128E-03
0.487E+02 0.724E+00 -.177E+02 -.520E+02 -.109E+01 0.180E+02 0.318E+01 0.356E+00 -.306E+00 -.663E-04 0.582E-04 0.100E-04
-.965E+01 -.141E+02 -.460E+02 0.111E+02 0.148E+02 0.487E+02 -.142E+01 -.738E+00 -.273E+01 -.245E-05 0.830E-04 0.766E-04
0.284E+02 -.239E+02 0.241E+02 -.313E+02 0.248E+02 -.252E+02 0.284E+01 -.825E+00 0.110E+01 -.150E-04 0.770E-04 -.648E-04
-.291E+02 -.266E+02 0.235E+02 0.314E+02 0.280E+02 -.252E+02 -.229E+01 -.136E+01 0.166E+01 0.233E-04 0.734E-04 -.677E-04
-.167E+02 -.288E+02 -.247E+02 0.170E+02 0.297E+02 0.275E+02 -.333E+00 -.928E+00 -.280E+01 0.209E-04 0.134E-03 0.716E-04
-.706E+02 -.605E+02 0.200E+01 0.779E+02 0.643E+02 -.282E+01 -.728E+01 -.382E+01 0.789E+00 -.818E-03 -.225E-03 0.101E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.117E+02 -.261E+02 -.284E-13 0.711E-13 0.213E-13 0.205E+02 0.117E+02 0.261E+02 -.238E-02 0.446E-03 -.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62606 2.59125 4.79525 0.040956 0.019812 -0.029484
5.54865 4.77853 3.49887 -0.005686 0.009089 -0.013533
3.21851 3.69933 6.82408 0.027273 0.075306 0.054996
2.71560 6.33190 6.22422 0.012433 -0.010569 0.001724
3.27329 2.49471 5.71392 -0.022571 -0.050067 -0.019831
5.95670 3.38581 4.26264 -0.030867 -0.027985 0.015860
2.54164 5.11409 7.32880 0.015229 -0.006023 -0.037244
5.40263 6.41394 3.59118 -0.035729 0.022599 -0.008923
3.31601 1.20031 6.43974 0.004416 -0.028954 0.020605
2.08746 2.58272 4.82014 -0.029407 0.001676 -0.036954
6.62907 2.51368 3.27046 0.016448 -0.033015 0.001540
6.82838 3.71353 5.42447 0.030542 -0.006665 0.030610
1.07646 4.94197 7.47049 -0.057123 -0.013328 0.011637
3.21411 5.46272 8.60819 0.013260 -0.010973 0.042590
4.06669 6.81015 3.06721 0.013653 0.022483 -0.009296
6.48817 7.05925 2.80348 0.013579 0.022113 -0.029777
5.52723 6.86982 5.01511 -0.025268 -0.000809 0.031134
3.58420 6.76145 6.15232 0.018862 0.015308 -0.025655
-----------------------------------------------------------------------------------
total drift: 0.016205 -0.008072 -0.005973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442900613 eV
energy without entropy= -90.4603171310 energy(sigma->0) = -90.44963242
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.219
2 1.234 2.976 0.005 4.215
3 1.236 2.975 0.005 4.216
4 1.246 2.944 0.011 4.200
5 0.671 0.960 0.311 1.942
6 0.671 0.959 0.310 1.941
7 0.675 0.963 0.300 1.938
8 0.687 0.979 0.205 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 141.112
User time (sec): 139.885
System time (sec): 1.228
Elapsed time (sec): 141.225
Maximum memory used (kb): 887716.
Average memory used (kb): N/A
Minor page faults: 164308
Major page faults: 0
Voluntary context switches: 1991