./iterations/neb0_image05_iter275_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:20:21
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 0.470 0.272 0.491- 5 1.64 6 1.65
2 0.608 0.505 0.527- 6 1.65 8 1.65
3 0.248 0.366 0.622- 5 1.63 7 1.63
4 0.172 0.604 0.521- 18 0.98 7 1.65
5 0.324 0.236 0.557- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.615 0.348 0.475- 12 1.48 11 1.50 2 1.65 1 1.65
7 0.235 0.526 0.652- 13 1.48 14 1.49 3 1.63 4 1.65
8 0.580 0.654 0.465- 17 1.48 15 1.49 16 1.50 2 1.65
9 0.343 0.141 0.669- 5 1.48
10 0.244 0.178 0.447- 5 1.48
11 0.646 0.349 0.328- 6 1.50
12 0.716 0.278 0.558- 6 1.48
13 0.129 0.547 0.753- 7 1.48
14 0.365 0.574 0.705- 7 1.49
15 0.542 0.750 0.573- 8 1.49
16 0.470 0.649 0.363- 8 1.50
17 0.701 0.702 0.394- 8 1.48
18 0.203 0.594 0.429- 4 0.98
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)
0.469958060 0.271566910 0.491324650
0.608459760 0.504569730 0.527463480
0.247856570 0.365587280 0.622191040
0.171711530 0.604497640 0.521052650
0.323781500 0.236380810 0.557049290
0.614847860 0.348479270 0.475385070
0.234846620 0.525865940 0.651748680
0.579849140 0.654207180 0.464766550
0.343105150 0.141181910 0.668502580
0.243649650 0.177886710 0.446766500
0.645983930 0.348551840 0.328393140
0.715560110 0.278389410 0.558295370
0.128924750 0.547410800 0.753490190
0.365444380 0.573645730 0.704860400
0.542178400 0.749662400 0.573315830
0.469726090 0.648623870 0.363383090
0.700965900 0.701755230 0.394161460
0.203236670 0.594255500 0.428908230
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)
0.46995806 0.27156691 0.49132465
0.60845976 0.50456973 0.52746348
0.24785657 0.36558728 0.62219104
0.17171153 0.60449764 0.52105265
0.32378150 0.23638081 0.55704929
0.61484786 0.34847927 0.47538507
0.23484662 0.52586594 0.65174868
0.57984914 0.65420718 0.46476655
0.34310515 0.14118191 0.66850258
0.24364965 0.17788671 0.44676650
0.64598393 0.34855184 0.32839314
0.71556011 0.27838941 0.55829537
0.12892475 0.54741080 0.75349019
0.36544438 0.57364573 0.70486040
0.54217840 0.74966240 0.57331583
0.46972609 0.64862387 0.36338309
0.70096590 0.70175523 0.39416146
0.20323667 0.59425550 0.42890823
position of ions in cartesian coordinates (Angst):
4.69958060 2.71566910 4.91324650
6.08459760 5.04569730 5.27463480
2.47856570 3.65587280 6.22191040
1.71711530 6.04497640 5.21052650
3.23781500 2.36380810 5.57049290
6.14847860 3.48479270 4.75385070
2.34846620 5.25865940 6.51748680
5.79849140 6.54207180 4.64766550
3.43105150 1.41181910 6.68502580
2.43649650 1.77886710 4.46766500
6.45983930 3.48551840 3.28393140
7.15560110 2.78389410 5.58295370
1.28924750 5.47410800 7.53490190
3.65444380 5.73645730 7.04860400
5.42178400 7.49662400 5.73315830
4.69726090 6.48623870 3.63383090
7.00965900 7.01755230 3.94161460
2.03236670 5.94255500 4.28908230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4064 (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) : 0.3677092E+03 (-0.1431027E+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 = 891.65482058
-Hartree energ DENC = -2686.15866100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87981340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01181862
eigenvalues EBANDS = -270.37972780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.70924455 eV
energy without entropy = 367.72106317 energy(sigma->0) = 367.71318409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3635183E+03 (-0.3504574E+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 = 891.65482058
-Hartree energ DENC = -2686.15866100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87981340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00978816
eigenvalues EBANDS = -633.91963344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.19094570 eV
energy without entropy = 4.18115754 energy(sigma->0) = 4.18768298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9934731E+02 (-0.9899417E+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 = 891.65482058
-Hartree energ DENC = -2686.15866100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87981340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132018
eigenvalues EBANDS = -733.27847272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.15636157 eV
energy without entropy = -95.17768175 energy(sigma->0) = -95.16346830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4972702E+01 (-0.4960481E+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 = 891.65482058
-Hartree energ DENC = -2686.15866100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87981340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02515572
eigenvalues EBANDS = -738.25501016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12906347 eV
energy without entropy = -100.15421919 energy(sigma->0) = -100.13744871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1000190E+00 (-0.9997334E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6713396 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2686.15866100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87981340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02485488
eigenvalues EBANDS = -738.35472830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22908244 eV
energy without entropy = -100.25393732 energy(sigma->0) = -100.23736740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8658081E+01 (-0.3100137E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1055249 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2788.82082281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64654622
PAW double counting = 3107.86256052 -3046.27851779
entropy T*S EENTRO = 0.02712006
eigenvalues EBANDS = -632.29785946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57100150 eV
energy without entropy = -91.59812156 energy(sigma->0) = -91.58004152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8320095E+00 (-0.1734916E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0220105 magnetization
Broyden mixing:
rms(total) = 0.48429E+00 rms(broyden)= 0.48422E+00
rms(prec ) = 0.59075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
1.1261 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2814.46813268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71401602
PAW double counting = 4730.63081210 -4669.15249957
entropy T*S EENTRO = 0.02583544
eigenvalues EBANDS = -607.77899508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73899201 eV
energy without entropy = -90.76482745 energy(sigma->0) = -90.74760382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3811108E+00 (-0.5599430E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0432748 magnetization
Broyden mixing:
rms(total) = 0.16688E+00 rms(broyden)= 0.16686E+00
rms(prec ) = 0.22774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.1834 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2829.75370363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97473196
PAW double counting = 5467.13568679 -5405.66412194
entropy T*S EENTRO = 0.02378734
eigenvalues EBANDS = -593.36423351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35788122 eV
energy without entropy = -90.38166856 energy(sigma->0) = -90.36581033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8442243E-01 (-0.1241409E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0467905 magnetization
Broyden mixing:
rms(total) = 0.44862E-01 rms(broyden)= 0.44832E-01
rms(prec ) = 0.89723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.3199 1.1406 1.1406 1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2845.28027761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96726069
PAW double counting = 5760.85009727 -5699.43396329
entropy T*S EENTRO = 0.02506575
eigenvalues EBANDS = -578.69161338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27345879 eV
energy without entropy = -90.29852454 energy(sigma->0) = -90.28181404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7772159E-02 (-0.2868692E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0393014 magnetization
Broyden mixing:
rms(total) = 0.30639E-01 rms(broyden)= 0.30616E-01
rms(prec ) = 0.60925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
2.2945 1.8974 1.0744 1.0744 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2851.71576637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24818366
PAW double counting = 5795.22736775 -5733.82344812
entropy T*S EENTRO = 0.02353554
eigenvalues EBANDS = -572.51553085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26568663 eV
energy without entropy = -90.28922217 energy(sigma->0) = -90.27353181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1474859E-02 (-0.5838108E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0376542 magnetization
Broyden mixing:
rms(total) = 0.18460E-01 rms(broyden)= 0.18451E-01
rms(prec ) = 0.41291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
2.3504 2.3504 1.1386 1.1386 0.9141 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2854.85455404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32306827
PAW double counting = 5775.10426397 -5713.68463889
entropy T*S EENTRO = 0.02417095
eigenvalues EBANDS = -569.46944353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26716149 eV
energy without entropy = -90.29133244 energy(sigma->0) = -90.27521848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3386706E-02 (-0.5313333E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0428130 magnetization
Broyden mixing:
rms(total) = 0.11479E-01 rms(broyden)= 0.11470E-01
rms(prec ) = 0.26521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
2.6476 2.4011 1.1093 1.1093 1.0264 1.0264 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2856.74142562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33463729
PAW double counting = 5744.69313932 -5683.25065772
entropy T*S EENTRO = 0.02391971
eigenvalues EBANDS = -567.62013294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27054820 eV
energy without entropy = -90.29446791 energy(sigma->0) = -90.27852143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2651165E-02 (-0.1233660E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0420357 magnetization
Broyden mixing:
rms(total) = 0.87322E-02 rms(broyden)= 0.87317E-02
rms(prec ) = 0.18563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
3.3323 2.5480 1.6436 1.0865 1.0865 1.0196 1.0196 0.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2858.63685313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38323109
PAW double counting = 5744.01347760 -5682.57027212
entropy T*S EENTRO = 0.02396952
eigenvalues EBANDS = -565.77672410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27319936 eV
energy without entropy = -90.29716888 energy(sigma->0) = -90.28118920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.4529501E-02 (-0.2194538E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0399341 magnetization
Broyden mixing:
rms(total) = 0.53449E-02 rms(broyden)= 0.53397E-02
rms(prec ) = 0.98557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
4.4538 2.6422 2.2369 1.0215 1.0215 1.1295 1.1295 0.9473 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.39648065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40577282
PAW double counting = 5744.28938310 -5682.84391925
entropy T*S EENTRO = 0.02396174
eigenvalues EBANDS = -564.04641839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27772886 eV
energy without entropy = -90.30169061 energy(sigma->0) = -90.28571611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3002449E-02 (-0.4539142E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0400255 magnetization
Broyden mixing:
rms(total) = 0.31240E-02 rms(broyden)= 0.31233E-02
rms(prec ) = 0.54949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
5.2137 2.6438 2.3250 1.0897 1.0897 1.3485 1.1185 1.1185 0.9535 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.86932638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40770640
PAW double counting = 5745.71807286 -5684.27199390
entropy T*S EENTRO = 0.02392972
eigenvalues EBANDS = -563.57909178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28073131 eV
energy without entropy = -90.30466104 energy(sigma->0) = -90.28870789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2143463E-02 (-0.6466889E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0412097 magnetization
Broyden mixing:
rms(total) = 0.34013E-02 rms(broyden)= 0.33983E-02
rms(prec ) = 0.48351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
6.0805 2.7982 2.3756 1.8493 1.0623 1.0623 1.1485 1.1485 0.9623 0.9623
0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.91175934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39802758
PAW double counting = 5741.45056103 -5680.00304167
entropy T*S EENTRO = 0.02391538
eigenvalues EBANDS = -563.53054952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28287478 eV
energy without entropy = -90.30679016 energy(sigma->0) = -90.29084657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.7028942E-03 (-0.1435489E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0407667 magnetization
Broyden mixing:
rms(total) = 0.11479E-02 rms(broyden)= 0.11464E-02
rms(prec ) = 0.18940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
6.5122 3.0599 2.4900 1.8790 1.1060 1.1060 1.1793 1.1793 1.1344 1.0369
0.9213 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.95351423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39694865
PAW double counting = 5743.33874421 -5681.89193027
entropy T*S EENTRO = 0.02393838
eigenvalues EBANDS = -563.48773618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28357767 eV
energy without entropy = -90.30751605 energy(sigma->0) = -90.29155713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3897358E-03 (-0.5937975E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0407335 magnetization
Broyden mixing:
rms(total) = 0.64850E-03 rms(broyden)= 0.64766E-03
rms(prec ) = 0.10488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.1627 3.4688 2.5249 2.3890 1.4483 1.0646 1.0646 1.1282 1.1282 0.6932
1.0417 1.0417 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.96468050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39650944
PAW double counting = 5744.41291695 -5682.96611062
entropy T*S EENTRO = 0.02394997
eigenvalues EBANDS = -563.47652442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28396741 eV
energy without entropy = -90.30791737 energy(sigma->0) = -90.29195073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.2110962E-03 (-0.2407097E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0406244 magnetization
Broyden mixing:
rms(total) = 0.58832E-03 rms(broyden)= 0.58810E-03
rms(prec ) = 0.82132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.5100 3.9123 2.6272 2.2784 1.6147 1.1179 1.1179 1.1430 1.1430 0.6933
1.1030 1.1030 0.8974 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.95848030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39592654
PAW double counting = 5744.74026748 -5683.29370857
entropy T*S EENTRO = 0.02393941
eigenvalues EBANDS = -563.48209482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28417850 eV
energy without entropy = -90.30811791 energy(sigma->0) = -90.29215830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5371573E-04 (-0.5818015E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0405716 magnetization
Broyden mixing:
rms(total) = 0.40307E-03 rms(broyden)= 0.40300E-03
rms(prec ) = 0.55539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
7.7420 4.4466 2.7070 2.3936 2.0066 1.1092 1.1092 1.1207 1.1207 0.6933
1.2327 0.9351 0.9351 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.95923470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39631290
PAW double counting = 5744.85462248 -5683.40810740
entropy T*S EENTRO = 0.02394347
eigenvalues EBANDS = -563.48174074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28423222 eV
energy without entropy = -90.30817569 energy(sigma->0) = -90.29221337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3159714E-04 (-0.7912574E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0406035 magnetization
Broyden mixing:
rms(total) = 0.23354E-03 rms(broyden)= 0.23326E-03
rms(prec ) = 0.31264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
7.7863 4.4605 2.7062 2.4730 1.8793 1.1335 1.1335 1.1568 1.1568 1.1953
0.9170 0.9170 0.6934 0.9596 0.9596 0.8151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.94955135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39601309
PAW double counting = 5744.48048522 -5683.03389822
entropy T*S EENTRO = 0.02394043
eigenvalues EBANDS = -563.49122475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28426382 eV
energy without entropy = -90.30820424 energy(sigma->0) = -90.29224396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1921986E-05 (-0.1497893E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0406035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.65482058
-Hartree energ DENC = -2860.94893004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39589936
PAW double counting = 5744.41363686 -5682.96702946
entropy T*S EENTRO = 0.02394042
eigenvalues EBANDS = -563.49175466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28426574 eV
energy without entropy = -90.30820616 energy(sigma->0) = -90.29224588
--------------------------------------------------------------------------------------------------------
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 -79.7906 2 -79.7746 3 -79.6814 4 -79.4976 5 -93.1261
6 -93.2506 7 -92.8521 8 -92.8065 9 -39.6478 10 -39.7265
11 -39.7084 12 -39.8430 13 -39.2654 14 -39.5153 15 -39.7985
16 -39.7961 17 -39.7330 18 -43.7643
E-fermi : -5.7801 XC(G=0): -2.6384 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2040 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.698 -16.786 -0.021 -0.025 0.001 0.026 0.031 -0.002
-16.786 20.599 0.026 0.032 -0.002 -0.033 -0.040 0.002
-0.021 0.026 -10.269 0.010 -0.053 12.688 -0.013 0.070
-0.025 0.032 0.010 -10.254 0.041 -0.013 12.668 -0.055
0.001 -0.002 -0.053 0.041 -10.383 0.070 -0.055 12.840
0.026 -0.033 12.688 -0.013 0.070 -15.597 0.018 -0.094
0.031 -0.040 -0.013 12.668 -0.055 0.018 -15.571 0.074
-0.002 0.002 0.070 -0.055 12.840 -0.094 0.074 -15.802
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.070 0.084 -0.008 0.028 0.034 -0.003
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0.070 0.068 2.259 -0.027 0.111 0.277 -0.015 0.073
0.084 0.080 -0.027 2.253 -0.079 -0.015 0.261 -0.056
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-0.003 -0.001 0.073 -0.056 0.436 0.021 -0.016 0.084
------------------------ 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 740.51301 866.97773 -715.83785 -68.06808 -29.39082 -291.88813
Hartree 1414.10958 1331.87658 114.96216 -35.44549 -26.02987 -202.51831
E(xc) -204.21896 -203.65823 -204.25499 -0.06397 0.01880 -0.27886
Local -2741.31515 -2760.44353 23.06584 99.02531 56.81651 482.56849
n-local 16.13538 16.07975 17.83736 -0.68236 0.13580 0.73422
augment 7.76962 7.08138 6.84269 0.26031 -0.16147 0.53354
Kinetic 756.57908 732.87109 745.79582 4.83305 -2.00090 10.54480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8943828 -1.6821742 -4.0559245 -0.1412229 -0.6119433 -0.3042526
in kB -4.6373144 -2.6951413 -6.4983103 -0.2262641 -0.9804417 -0.4874666
external PRESSURE = -4.6102553 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
-----------------------------------------------------------------------------------------------
-.391E+02 0.142E+03 0.794E+02 0.397E+02 -.151E+03 -.896E+02 -.387E+00 0.878E+01 0.102E+02 -.401E-03 -.490E-03 -.199E-03
-.111E+03 -.648E+02 -.734E+02 0.116E+03 0.655E+02 0.958E+02 -.508E+01 -.964E+00 -.223E+02 0.317E-03 0.699E-03 0.157E-02
0.118E+03 0.773E+02 -.100E+03 -.131E+03 -.834E+02 0.108E+03 0.132E+02 0.572E+01 -.784E+01 -.204E-03 0.349E-03 0.710E-03
0.127E+03 -.147E+03 0.647E+02 -.155E+03 0.167E+03 -.524E+02 0.275E+02 -.192E+02 -.128E+02 -.548E-03 0.114E-04 0.754E-03
0.656E+02 0.159E+03 -.351E+01 -.669E+02 -.163E+03 0.424E+01 0.140E+01 0.349E+01 -.617E+00 0.696E-03 -.243E-03 -.415E-04
-.138E+03 0.783E+02 0.587E+02 0.141E+03 -.793E+02 -.602E+02 -.347E+01 0.964E+00 0.122E+01 -.377E-03 -.369E-03 0.869E-04
0.151E+02 -.822E+02 -.137E+03 -.157E+02 0.837E+02 0.140E+03 -.283E-01 -.125E+01 -.290E+01 -.345E-03 0.828E-03 -.150E-03
-.199E+02 -.144E+03 0.539E+02 0.199E+02 0.147E+03 -.559E+02 -.106E+00 -.272E+01 0.194E+01 -.189E-03 0.257E-03 0.337E-04
0.530E+00 0.399E+02 -.355E+02 -.730E-01 -.422E+02 0.380E+02 -.411E+00 0.206E+01 -.245E+01 0.488E-04 -.140E-03 0.196E-03
0.292E+02 0.307E+02 0.330E+02 -.310E+02 -.319E+02 -.354E+02 0.171E+01 0.128E+01 0.239E+01 0.780E-04 -.433E-04 -.636E-04
-.210E+02 0.930E+01 0.493E+02 0.217E+02 -.936E+01 -.522E+02 -.621E+00 0.846E-02 0.303E+01 0.953E-05 -.278E-04 -.190E-03
-.382E+02 0.275E+02 -.197E+02 0.405E+02 -.291E+02 0.215E+02 -.220E+01 0.152E+01 -.182E+01 0.528E-04 0.331E-04 0.130E-03
0.309E+02 -.125E+02 -.429E+02 -.332E+02 0.129E+02 0.451E+02 0.231E+01 -.478E+00 -.217E+01 -.518E-04 0.469E-04 0.521E-04
-.226E+02 -.246E+02 -.367E+02 0.255E+02 0.257E+02 0.377E+02 -.274E+01 -.992E+00 -.121E+01 0.372E-04 0.762E-04 0.107E-03
-.350E+00 -.358E+02 -.228E+02 -.399E+00 0.377E+02 0.250E+02 0.795E+00 -.201E+01 -.226E+01 -.110E-03 0.445E-04 0.902E-04
0.163E+02 -.176E+02 0.377E+02 -.186E+02 0.175E+02 -.397E+02 0.218E+01 0.678E-01 0.208E+01 -.569E-04 0.366E-04 -.461E-04
-.300E+02 -.245E+02 0.238E+02 0.327E+02 0.256E+02 -.253E+02 -.260E+01 -.102E+01 0.152E+01 -.467E-04 -.366E-04 -.485E-04
-.118E+02 -.704E+01 0.974E+02 0.142E+02 0.639E+01 -.104E+03 -.236E+01 0.686E+00 0.763E+01 -.196E-03 0.583E-04 0.614E-03
-----------------------------------------------------------------------------------------------
-.291E+02 0.406E+01 0.263E+02 -.853E-13 0.132E-12 -.142E-13 0.290E+02 -.405E+01 -.263E+02 -.129E-02 0.109E-02 0.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69958 2.71567 4.91325 0.229998 0.306295 0.025415
6.08460 5.04570 5.27463 -0.079631 -0.262188 0.099667
2.47857 3.65587 6.22191 0.163990 -0.316244 -0.219050
1.71712 6.04498 5.21053 0.220935 0.113706 -0.489584
3.23782 2.36381 5.57049 0.106636 -0.080245 0.113244
6.14848 3.48479 4.75385 -0.267706 -0.039022 -0.225069
2.34847 5.25866 6.51749 -0.628007 0.227830 0.170216
5.79849 6.54207 4.64767 -0.102625 0.289843 -0.123166
3.43105 1.41182 6.68503 0.046259 -0.203182 0.080815
2.43650 1.77887 4.46767 -0.136229 0.035503 -0.019241
6.45984 3.48552 3.28393 0.037980 -0.055386 0.214678
7.15560 2.78389 5.58295 0.064398 -0.046305 0.007640
1.28925 5.47411 7.53490 0.050483 -0.039194 0.063447
3.65444 5.73646 7.04860 0.091999 0.103640 -0.270138
5.42178 7.49662 5.73316 0.045619 -0.129860 -0.028670
4.69726 6.48624 3.63383 -0.073639 -0.040789 0.058439
7.00966 7.01755 3.94161 0.189269 0.103178 -0.045137
2.03237 5.94256 4.28908 0.040270 0.032422 0.586494
-----------------------------------------------------------------------------------
total drift: -0.008509 0.008113 -0.012609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2842657372 eV
energy without entropy= -90.3082061596 energy(sigma->0) = -90.29224588
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.977 0.004 4.214
2 1.238 2.966 0.006 4.209
3 1.235 2.983 0.005 4.223
4 1.242 2.946 0.010 4.198
5 0.672 0.960 0.314 1.946
6 0.671 0.950 0.302 1.923
7 0.674 0.964 0.307 1.944
8 0.689 0.983 0.204 1.876
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.151 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.476
User time (sec): 158.584
System time (sec): 0.892
Elapsed time (sec): 159.642
Maximum memory used (kb): 891788.
Average memory used (kb): N/A
Minor page faults: 166312
Major page faults: 0
Voluntary context switches: 3420