iterations/neb0_image03_iter96_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:57:21
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 0.467 0.236 0.484- 5 1.64 6 1.64
2 0.526 0.480 0.386- 6 1.64 8 1.65
3 0.326 0.365 0.675- 5 1.64 7 1.64
4 0.319 0.614 0.587- 18 0.97 7 1.66
5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.270 0.515 0.712- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.534 0.644 0.383- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.329 0.113 0.657- 5 1.49
10 0.213 0.239 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.48
12 0.683 0.355 0.547- 6 1.49
13 0.121 0.514 0.723- 7 1.49
14 0.335 0.557 0.839- 7 1.49
15 0.400 0.704 0.360- 8 1.49
16 0.622 0.686 0.269- 8 1.50
17 0.593 0.696 0.511- 8 1.50
18 0.300 0.709 0.590- 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)
0.467013820 0.236019380 0.484406610
0.526480510 0.479640040 0.386070440
0.325919360 0.365419110 0.674607370
0.318591710 0.613721910 0.587256200
0.329417260 0.236437230 0.573800680
0.587844070 0.335797860 0.434473800
0.270450580 0.515407180 0.711865150
0.534409210 0.644438270 0.383215090
0.329193960 0.113233250 0.657422290
0.212805690 0.238990770 0.480774080
0.653956760 0.271173330 0.318975870
0.682838250 0.354842400 0.547248070
0.121429770 0.514298030 0.722911300
0.335123140 0.557375280 0.839265680
0.399607670 0.704073470 0.360164400
0.621523410 0.685889050 0.268501460
0.593078700 0.696362940 0.510543270
0.300402250 0.709398460 0.589556230
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)
0.46701382 0.23601938 0.48440661
0.52648051 0.47964004 0.38607044
0.32591936 0.36541911 0.67460737
0.31859171 0.61372191 0.58725620
0.32941726 0.23643723 0.57380068
0.58784407 0.33579786 0.43447380
0.27045058 0.51540718 0.71186515
0.53440921 0.64443827 0.38321509
0.32919396 0.11323325 0.65742229
0.21280569 0.23899077 0.48077408
0.65395676 0.27117333 0.31897587
0.68283825 0.35484240 0.54724807
0.12142977 0.51429803 0.72291130
0.33512314 0.55737528 0.83926568
0.39960767 0.70407347 0.36016440
0.62152341 0.68588905 0.26850146
0.59307870 0.69636294 0.51054327
0.30040225 0.70939846 0.58955623
position of ions in cartesian coordinates (Angst):
4.67013820 2.36019380 4.84406610
5.26480510 4.79640040 3.86070440
3.25919360 3.65419110 6.74607370
3.18591710 6.13721910 5.87256200
3.29417260 2.36437230 5.73800680
5.87844070 3.35797860 4.34473800
2.70450580 5.15407180 7.11865150
5.34409210 6.44438270 3.83215090
3.29193960 1.13233250 6.57422290
2.12805690 2.38990770 4.80774080
6.53956760 2.71173330 3.18975870
6.82838250 3.54842400 5.47248070
1.21429770 5.14298030 7.22911300
3.35123140 5.57375280 8.39265680
3.99607670 7.04073470 3.60164400
6.21523410 6.85889050 2.68501460
5.93078700 6.96362940 5.10543270
3.00402250 7.09398460 5.89556230
--------------------------------------------------------------------------------------------------------
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 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3668462E+03 (-0.1431791E+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 = 965.47372612
-Hartree energ DENC = -2759.81120231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95342876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00350133
eigenvalues EBANDS = -271.49104971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.84621952 eV
energy without entropy = 366.84972085 energy(sigma->0) = 366.84738663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3637342E+03 (-0.3504088E+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 = 965.47372612
-Hartree energ DENC = -2759.81120231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95342876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144965
eigenvalues EBANDS = -635.23024448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.11197573 eV
energy without entropy = 3.11052608 energy(sigma->0) = 3.11149252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9868171E+02 (-0.9836178E+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 = 965.47372612
-Hartree energ DENC = -2759.81120231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95342876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02466775
eigenvalues EBANDS = -733.93517532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56973701 eV
energy without entropy = -95.59440476 energy(sigma->0) = -95.57795959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4564116E+01 (-0.4554421E+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 = 965.47372612
-Hartree energ DENC = -2759.81120231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95342876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03179276
eigenvalues EBANDS = -738.50641588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13385256 eV
energy without entropy = -100.16564532 energy(sigma->0) = -100.14445015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8919153E-01 (-0.8915612E-01)
number of electron 49.9999855 magnetization
augmentation part 2.6709683 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22184E+01
rms(prec ) = 0.27301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2759.81120231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95342876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128609
eigenvalues EBANDS = -738.59510074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22304409 eV
energy without entropy = -100.25433018 energy(sigma->0) = -100.23347279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8566918E+01 (-0.3060921E+01)
number of electron 49.9999882 magnetization
augmentation part 2.1114405 magnetization
Broyden mixing:
rms(total) = 0.11617E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2862.80843184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64423141
PAW double counting = 3102.13795551 -3040.54891061
entropy T*S EENTRO = 0.02627984
eigenvalues EBANDS = -632.21612781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65612618 eV
energy without entropy = -91.68240603 energy(sigma->0) = -91.66488613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8439656E+00 (-0.1810326E+00)
number of electron 49.9999886 magnetization
augmentation part 2.0250187 magnetization
Broyden mixing:
rms(total) = 0.48200E+00 rms(broyden)= 0.48193E+00
rms(prec ) = 0.59174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1378 1.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2889.64096713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74546894
PAW double counting = 4720.11829990 -4658.64608270
entropy T*S EENTRO = 0.02578395
eigenvalues EBANDS = -606.52354087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81216060 eV
energy without entropy = -90.83794455 energy(sigma->0) = -90.82075525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4017495E+00 (-0.5661916E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0476078 magnetization
Broyden mixing:
rms(total) = 0.16670E+00 rms(broyden)= 0.16669E+00
rms(prec ) = 0.23258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.1860 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2905.22353746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99850826
PAW double counting = 5436.74960210 -5375.28311793
entropy T*S EENTRO = 0.02580153
eigenvalues EBANDS = -591.78654494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41041113 eV
energy without entropy = -90.43621266 energy(sigma->0) = -90.41901164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9467833E-01 (-0.1345293E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0515978 magnetization
Broyden mixing:
rms(total) = 0.45339E-01 rms(broyden)= 0.45315E-01
rms(prec ) = 0.93191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
2.3026 1.0801 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2921.20724331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00080073
PAW double counting = 5736.65090905 -5675.23848127
entropy T*S EENTRO = 0.02478010
eigenvalues EBANDS = -576.65537540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31573280 eV
energy without entropy = -90.34051290 energy(sigma->0) = -90.32399283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8315965E-02 (-0.4154310E-02)
number of electron 49.9999885 magnetization
augmentation part 2.0422206 magnetization
Broyden mixing:
rms(total) = 0.33419E-01 rms(broyden)= 0.33403E-01
rms(prec ) = 0.63185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
2.0507 2.0507 0.8878 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2928.59963663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31254371
PAW double counting = 5766.05678655 -5704.65783028
entropy T*S EENTRO = 0.02463818
eigenvalues EBANDS = -569.55279568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30741684 eV
energy without entropy = -90.33205501 energy(sigma->0) = -90.31562956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2708482E-02 (-0.5971891E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0440851 magnetization
Broyden mixing:
rms(total) = 0.11988E-01 rms(broyden)= 0.11983E-01
rms(prec ) = 0.37561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
2.6281 2.3303 0.9656 0.9656 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2931.08481151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32756853
PAW double counting = 5725.97568034 -5664.54643949
entropy T*S EENTRO = 0.02567340
eigenvalues EBANDS = -567.11667390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31012532 eV
energy without entropy = -90.33579872 energy(sigma->0) = -90.31868312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2556205E-02 (-0.4789950E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0453204 magnetization
Broyden mixing:
rms(total) = 0.11902E-01 rms(broyden)= 0.11899E-01
rms(prec ) = 0.24736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.9959 2.6431 1.2056 1.2056 0.9610 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2934.57255258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42211738
PAW double counting = 5717.31031394 -5655.86646530
entropy T*S EENTRO = 0.02560379
eigenvalues EBANDS = -563.74057607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31268152 eV
energy without entropy = -90.33828531 energy(sigma->0) = -90.32121612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.5010733E-02 (-0.3207122E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0439926 magnetization
Broyden mixing:
rms(total) = 0.97580E-02 rms(broyden)= 0.97524E-02
rms(prec ) = 0.15730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
3.5887 2.5985 2.0523 0.8711 1.0458 1.0458 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2936.55410129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43538448
PAW double counting = 5700.98787683 -5639.53725133
entropy T*S EENTRO = 0.02495888
eigenvalues EBANDS = -561.78343714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31769226 eV
energy without entropy = -90.34265114 energy(sigma->0) = -90.32601188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2790320E-02 (-0.7744498E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0437164 magnetization
Broyden mixing:
rms(total) = 0.66097E-02 rms(broyden)= 0.66090E-02
rms(prec ) = 0.10207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
4.3341 2.5494 2.2994 1.1854 1.1854 0.9496 0.9609 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.36009455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45568580
PAW double counting = 5709.74228566 -5648.29097994
entropy T*S EENTRO = 0.02513001
eigenvalues EBANDS = -561.00138687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32048258 eV
energy without entropy = -90.34561259 energy(sigma->0) = -90.32885925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2571143E-02 (-0.1199900E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0441945 magnetization
Broyden mixing:
rms(total) = 0.36256E-02 rms(broyden)= 0.36190E-02
rms(prec ) = 0.59288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
5.2468 2.5853 2.3255 1.2159 0.9592 1.0144 1.1728 1.1728 1.0300 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.72364202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45798101
PAW double counting = 5708.16933466 -5646.71829135
entropy T*S EENTRO = 0.02539357
eigenvalues EBANDS = -560.64270689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32305372 eV
energy without entropy = -90.34844728 energy(sigma->0) = -90.33151824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1329508E-02 (-0.1692698E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0443605 magnetization
Broyden mixing:
rms(total) = 0.19565E-02 rms(broyden)= 0.19562E-02
rms(prec ) = 0.33991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
5.9127 3.0926 2.5513 1.9176 1.1747 1.1747 0.9243 1.0231 1.0231 1.0291
1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.70763572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45019043
PAW double counting = 5708.68668911 -5647.23532103
entropy T*S EENTRO = 0.02534677
eigenvalues EBANDS = -560.65253010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32438323 eV
energy without entropy = -90.34973000 energy(sigma->0) = -90.33283215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1125022E-02 (-0.1645525E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0443353 magnetization
Broyden mixing:
rms(total) = 0.90524E-03 rms(broyden)= 0.90426E-03
rms(prec ) = 0.14768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.3969 3.1233 2.4342 2.2128 1.0279 1.0279 1.1730 1.1730 1.2681 1.0232
0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.76628766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44675427
PAW double counting = 5709.31968586 -5647.86872344
entropy T*S EENTRO = 0.02537012
eigenvalues EBANDS = -560.59118471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32550825 eV
energy without entropy = -90.35087837 energy(sigma->0) = -90.33396495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3041320E-03 (-0.2750112E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0441817 magnetization
Broyden mixing:
rms(total) = 0.48599E-03 rms(broyden)= 0.48564E-03
rms(prec ) = 0.80541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.1275 3.6437 2.4301 2.4301 1.0313 1.0313 1.1719 1.1719 1.3427 1.3427
0.9496 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.76180707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44577780
PAW double counting = 5708.90899131 -5647.45823711
entropy T*S EENTRO = 0.02534360
eigenvalues EBANDS = -560.59475823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32581238 eV
energy without entropy = -90.35115598 energy(sigma->0) = -90.33426025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1336475E-03 (-0.1078404E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0441804 magnetization
Broyden mixing:
rms(total) = 0.34427E-03 rms(broyden)= 0.34418E-03
rms(prec ) = 0.52920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
7.2428 3.8664 2.5732 2.1597 1.5562 1.5562 1.0278 1.0278 1.1711 1.1711
1.0784 0.9567 0.9567 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.73833483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44470053
PAW double counting = 5708.91909365 -5647.46807822
entropy T*S EENTRO = 0.02534153
eigenvalues EBANDS = -560.61754599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32594603 eV
energy without entropy = -90.35128756 energy(sigma->0) = -90.33439320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6004761E-04 (-0.6303675E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0442359 magnetization
Broyden mixing:
rms(total) = 0.16043E-03 rms(broyden)= 0.16026E-03
rms(prec ) = 0.26829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0185
7.7113 4.4405 2.5936 2.5936 2.0115 1.0314 1.0314 1.1669 1.1669 1.3078
1.3078 0.9417 0.9643 0.9643 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.73388623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44497451
PAW double counting = 5709.00752613 -5647.55639675
entropy T*S EENTRO = 0.02535492
eigenvalues EBANDS = -560.62245597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32600608 eV
energy without entropy = -90.35136099 energy(sigma->0) = -90.33445771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3818101E-04 (-0.4947438E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0442437 magnetization
Broyden mixing:
rms(total) = 0.19414E-03 rms(broyden)= 0.19408E-03
rms(prec ) = 0.25820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.7420 4.5952 2.7021 2.4936 2.0440 1.2005 1.2005 1.0293 1.0293 1.1752
1.1752 1.3199 1.0639 0.9359 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.73004883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44489256
PAW double counting = 5708.82036362 -5647.36925238
entropy T*S EENTRO = 0.02535223
eigenvalues EBANDS = -560.62622878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32604426 eV
energy without entropy = -90.35139649 energy(sigma->0) = -90.33449500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4545725E-05 (-0.8185063E-07)
number of electron 49.9999885 magnetization
augmentation part 2.0442437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.47372612
-Hartree energ DENC = -2937.73223042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44498925
PAW double counting = 5708.87202318 -5647.42094674
entropy T*S EENTRO = 0.02534589
eigenvalues EBANDS = -560.62410728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32604880 eV
energy without entropy = -90.35139470 energy(sigma->0) = -90.33449743
--------------------------------------------------------------------------------------------------------
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 -79.6439 2 -79.5437 3 -79.7214 4 -79.6608 5 -93.1314
6 -93.0265 7 -93.0414 8 -92.5681 9 -39.6984 10 -39.6691
11 -39.6154 12 -39.6176 13 -39.5384 14 -39.5332 15 -39.4834
16 -39.3618 17 -39.5239 18 -44.0114
E-fermi : -5.7044 XC(G=0): -2.6391 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2593 2.00000
2 -23.9598 2.00000
3 -23.6211 2.00000
4 -23.2992 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
13.671 -16.751 -0.047 -0.019 0.009 0.059 0.024 -0.011
-16.751 20.553 0.060 0.024 -0.011 -0.075 -0.031 0.014
-0.047 0.060 -10.247 0.017 -0.040 12.657 -0.022 0.054
-0.019 0.024 0.017 -10.246 0.063 -0.022 12.656 -0.084
0.009 -0.011 -0.040 0.063 -10.327 0.054 -0.084 12.764
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0.024 -0.031 -0.022 12.656 -0.084 0.030 -15.552 0.113
-0.011 0.014 0.054 -0.084 12.764 -0.073 0.113 -15.696
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.066 -0.030 0.066 0.027 -0.012
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0.164 0.152 2.282 -0.033 0.080 0.290 -0.023 0.056
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-0.012 -0.006 0.056 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -92.16155 1147.99377 -90.36059 -54.24145 -86.59704 -657.67764
Hartree 697.08711 1517.29340 723.36052 -37.90306 -54.55729 -471.63905
E(xc) -204.42975 -203.26228 -204.45340 -0.05186 -0.08446 -0.41419
Local -1198.79167 -3200.75788 -1229.37109 87.50511 138.98728 1115.74026
n-local 16.31227 16.23959 16.32939 -0.35635 -0.12883 0.29544
augment 8.13458 5.54586 8.16762 0.31169 0.11542 0.51396
Kinetic 763.36313 705.92989 766.15723 4.96174 2.43472 12.63875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9528140 -3.4845979 -2.6372556 0.2258149 0.1697916 -0.5424648
in kB -4.7309317 -5.5829438 -4.2253512 0.3617956 0.2720363 -0.8691248
external PRESSURE = -4.8464089 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.192E+03 0.606E+02 0.490E+02 -.211E+03 -.684E+02 -.354E+01 0.192E+02 0.781E+01 0.585E-03 -.554E-03 -.274E-03
-.372E+02 -.395E+02 0.135E+03 0.234E+02 0.357E+02 -.145E+03 0.138E+02 0.372E+01 0.920E+01 0.449E-03 -.112E-03 0.257E-04
0.374E+02 0.663E+02 -.160E+03 -.268E+02 -.704E+02 0.173E+03 -.107E+02 0.425E+01 -.128E+02 0.783E-04 -.323E-03 -.131E-03
0.473E+02 -.133E+03 0.281E+02 -.310E+02 0.113E+03 -.530E+02 -.164E+02 0.205E+02 0.250E+02 0.345E-03 0.534E-03 -.141E-03
0.113E+03 0.142E+03 -.757E+01 -.115E+03 -.144E+03 0.717E+01 0.240E+01 0.208E+01 0.360E+00 -.237E-04 -.474E-03 -.842E-04
-.167E+03 0.604E+02 0.354E+02 0.171E+03 -.609E+02 -.355E+02 -.388E+01 0.629E+00 0.446E-01 0.514E-03 -.373E-03 -.890E-04
0.101E+03 -.569E+02 -.148E+03 -.102E+03 0.589E+02 0.150E+03 0.180E+01 -.197E+01 -.260E+01 -.735E-04 0.214E-03 0.365E-04
-.467E+02 -.145E+03 0.548E+02 0.475E+02 0.149E+03 -.554E+02 -.814E+00 -.396E+01 0.476E+00 0.113E-03 0.413E-03 -.209E-04
0.929E+01 0.430E+02 -.265E+02 -.928E+01 -.456E+02 0.282E+02 -.513E-02 0.260E+01 -.179E+01 0.842E-07 -.114E-03 -.232E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.244E+01 -.495E-01 0.198E+01 -.635E-04 -.642E-04 -.239E-04
-.326E+02 0.242E+02 0.374E+02 0.341E+02 -.257E+02 -.400E+02 -.144E+01 0.140E+01 0.253E+01 0.543E-04 -.102E-03 0.187E-04
-.454E+02 0.246E+01 -.285E+02 0.475E+02 -.201E+01 0.310E+02 -.202E+01 -.386E+00 -.240E+01 0.574E-04 -.636E-04 -.381E-04
0.494E+02 -.562E+01 -.166E+02 -.524E+02 0.557E+01 0.168E+02 0.312E+01 0.215E-01 -.224E+00 -.984E-04 -.228E-04 0.193E-04
-.856E+01 -.173E+02 -.474E+02 0.990E+01 0.181E+02 0.501E+02 -.140E+01 -.887E+00 -.270E+01 0.366E-04 0.521E-04 0.749E-04
0.254E+02 -.306E+02 0.245E+02 -.281E+02 0.317E+02 -.251E+02 0.282E+01 -.121E+01 0.474E+00 0.818E-04 0.971E-04 0.286E-04
-.258E+02 -.221E+02 0.331E+02 0.276E+02 0.229E+02 -.353E+02 -.175E+01 -.853E+00 0.234E+01 0.228E-04 0.102E-03 -.380E-05
-.286E+02 -.291E+02 -.235E+02 0.298E+02 0.301E+02 0.261E+02 -.119E+01 -.106E+01 -.263E+01 -.337E-04 0.774E-04 -.438E-04
0.255E+02 -.103E+03 -.349E+01 -.269E+02 0.110E+03 0.350E+01 0.141E+01 -.805E+01 0.456E-01 0.624E-04 0.679E-04 -.547E-05
-----------------------------------------------------------------------------------------------
0.154E+02 -.360E+02 -.250E+02 -.497E-13 0.853E-13 -.113E-12 -.153E+02 0.360E+02 0.251E+02 0.211E-02 -.647E-03 -.674E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67014 2.36019 4.84407 0.015216 0.008566 -0.019583
5.26481 4.79640 3.86070 0.037810 -0.008651 -0.010655
3.25919 3.65419 6.74607 -0.097913 0.149871 0.088646
3.18592 6.13722 5.87256 -0.084251 0.143027 0.080090
3.29417 2.36437 5.73801 -0.017393 -0.088518 -0.044477
5.87844 3.35798 4.34474 -0.093099 0.076818 -0.035875
2.70451 5.15407 7.11865 0.029144 0.027691 -0.010157
5.34409 6.44438 3.83215 0.003477 0.108874 -0.090205
3.29194 1.13233 6.57422 0.002153 0.008438 -0.021945
2.12806 2.38991 4.80774 -0.005615 0.023131 0.040523
6.53957 2.71173 3.18976 0.035880 -0.091091 -0.090484
6.82838 3.54842 5.47248 0.055054 0.073218 0.062997
1.21430 5.14298 7.22911 0.062497 -0.029049 0.015092
3.35123 5.57375 8.39266 -0.052814 -0.044178 0.018645
3.99608 7.04073 3.60164 0.087654 -0.057427 -0.056350
6.21523 6.85889 2.68501 0.030254 -0.050420 0.071016
5.93079 6.96363 5.10543 0.004088 0.005054 -0.052143
3.00402 7.09398 5.89556 -0.012143 -0.255354 0.054865
-----------------------------------------------------------------------------------
total drift: 0.028265 -0.019484 0.020746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3260488020 eV
energy without entropy= -90.3513946964 energy(sigma->0) = -90.33449743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.233 2.976 0.005 4.213
3 1.234 2.980 0.005 4.218
4 1.243 2.950 0.010 4.204
5 0.671 0.958 0.310 1.939
6 0.671 0.961 0.310 1.942
7 0.673 0.957 0.298 1.928
8 0.685 0.970 0.203 1.858
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
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 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 159.270
User time (sec): 158.415
System time (sec): 0.856
Elapsed time (sec): 159.473
Maximum memory used (kb): 885332.
Average memory used (kb): N/A
Minor page faults: 150131
Major page faults: 0
Voluntary context switches: 2945