iterations/neb0_image09_iter208_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 06:11:56
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 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.569 0.452 0.402- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.318 0.910 0.429- 18 0.75
16 0.474 0.674 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.284 0.857 0.471- 15 0.75
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)
0.472066370 0.215699000 0.493881240
0.569468880 0.451854360 0.402314240
0.322897760 0.349201040 0.676883330
0.375304470 0.578340240 0.543348100
0.333285620 0.215034150 0.581738590
0.605933820 0.297279910 0.444749310
0.299690260 0.512044300 0.673213600
0.511236610 0.597212350 0.452623560
0.334930280 0.096692300 0.671292310
0.218376190 0.212231800 0.486845540
0.659359340 0.228974900 0.324310180
0.705089240 0.300495180 0.556070960
0.154565330 0.542014340 0.659358020
0.356947790 0.568146920 0.798590980
0.317620230 0.909554620 0.428913740
0.474067850 0.674396450 0.331504860
0.615033880 0.666385020 0.534448170
0.284212180 0.856961070 0.470970910
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)
0.47206637 0.21569900 0.49388124
0.56946888 0.45185436 0.40231424
0.32289776 0.34920104 0.67688333
0.37530447 0.57834024 0.54334810
0.33328562 0.21503415 0.58173859
0.60593382 0.29727991 0.44474931
0.29969026 0.51204430 0.67321360
0.51123661 0.59721235 0.45262356
0.33493028 0.09669230 0.67129231
0.21837619 0.21223180 0.48684554
0.65935934 0.22897490 0.32431018
0.70508924 0.30049518 0.55607096
0.15456533 0.54201434 0.65935802
0.35694779 0.56814692 0.79859098
0.31762023 0.90955462 0.42891374
0.47406785 0.67439645 0.33150486
0.61503388 0.66638502 0.53444817
0.28421218 0.85696107 0.47097091
position of ions in cartesian coordinates (Angst):
4.72066370 2.15699000 4.93881240
5.69468880 4.51854360 4.02314240
3.22897760 3.49201040 6.76883330
3.75304470 5.78340240 5.43348100
3.33285620 2.15034150 5.81738590
6.05933820 2.97279910 4.44749310
2.99690260 5.12044300 6.73213600
5.11236610 5.97212350 4.52623560
3.34930280 0.96692300 6.71292310
2.18376190 2.12231800 4.86845540
6.59359340 2.28974900 3.24310180
7.05089240 3.00495180 5.56070960
1.54565330 5.42014340 6.59358020
3.56947790 5.68146920 7.98590980
3.17620230 9.09554620 4.28913740
4.74067850 6.74396450 3.31504860
6.15033880 6.66385020 5.34448170
2.84212180 8.56961070 4.70970910
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739627E+03 (-0.1428012E+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 = 1066.44774875
-Hartree energ DENC = -2858.13290009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03997633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01983164
eigenvalues EBANDS = -267.13675444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.96272019 eV
energy without entropy = 373.94288855 energy(sigma->0) = 373.95610964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707131E+03 (-0.3580689E+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 = 1066.44774875
-Hartree energ DENC = -2858.13290009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03997633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147761
eigenvalues EBANDS = -637.83152303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24959757 eV
energy without entropy = 3.24811996 energy(sigma->0) = 3.24910504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9997431E+02 (-0.9964429E+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 = 1066.44774875
-Hartree energ DENC = -2858.13290009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03997633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444143
eigenvalues EBANDS = -737.81879572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72471130 eV
energy without entropy = -96.73915273 energy(sigma->0) = -96.72952511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532987E+01 (-0.4522404E+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 = 1066.44774875
-Hartree energ DENC = -2858.13290009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03997633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798312
eigenvalues EBANDS = -742.35532477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25769866 eV
energy without entropy = -101.27568178 energy(sigma->0) = -101.26369304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8887409E-01 (-0.8883254E-01)
number of electron 49.9999960 magnetization
augmentation part 2.7010439 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -2858.13290009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03997633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01762840
eigenvalues EBANDS = -742.44384414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34657275 eV
energy without entropy = -101.36420115 energy(sigma->0) = -101.35244889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8669713E+01 (-0.3100132E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1316034 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -2960.14775197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88146201
PAW double counting = 3153.80269728 -3092.19453276
entropy T*S EENTRO = 0.01766530
eigenvalues EBANDS = -637.11929925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67685944 eV
energy without entropy = -92.69452475 energy(sigma->0) = -92.68274788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8664551E+00 (-0.1720035E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0461173 magnetization
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47925E+00
rms(prec ) = 0.58301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1131 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -2986.41491382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05763525
PAW double counting = 4864.38186146 -4802.89675057
entropy T*S EENTRO = 0.01547993
eigenvalues EBANDS = -612.03661653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81040433 eV
energy without entropy = -91.82588426 energy(sigma->0) = -91.81556431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3753893E+00 (-0.5431889E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0648382 magnetization
Broyden mixing:
rms(total) = 0.16270E+00 rms(broyden)= 0.16269E+00
rms(prec ) = 0.22154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1949 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3002.02733531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36292093
PAW double counting = 5632.41769869 -5570.94476302
entropy T*S EENTRO = 0.01413699
eigenvalues EBANDS = -597.34057331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43501507 eV
energy without entropy = -91.44915207 energy(sigma->0) = -91.43972740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8126070E-01 (-0.1313324E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0670200 magnetization
Broyden mixing:
rms(total) = 0.42276E-01 rms(broyden)= 0.42255E-01
rms(prec ) = 0.84988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.4331 1.0960 1.0960 1.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3017.75028557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36741439
PAW double counting = 5933.13834686 -5871.71838965
entropy T*S EENTRO = 0.01409949
eigenvalues EBANDS = -582.48783983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35375437 eV
energy without entropy = -91.36785385 energy(sigma->0) = -91.35845420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8215359E-02 (-0.4417547E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0564709 magnetization
Broyden mixing:
rms(total) = 0.29925E-01 rms(broyden)= 0.29913E-01
rms(prec ) = 0.52781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
2.4718 2.4718 0.9468 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3027.54106696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75207842
PAW double counting = 5944.99269946 -5883.58782739
entropy T*S EENTRO = 0.01444738
eigenvalues EBANDS = -573.05876986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34553901 eV
energy without entropy = -91.35998639 energy(sigma->0) = -91.35035480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4375495E-02 (-0.1183313E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0633035 magnetization
Broyden mixing:
rms(total) = 0.13232E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.29182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
2.7968 1.9310 1.9310 0.9508 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3028.78061139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66514433
PAW double counting = 5867.92125917 -5806.47093101
entropy T*S EENTRO = 0.01439224
eigenvalues EBANDS = -571.78206779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34991450 eV
energy without entropy = -91.36430674 energy(sigma->0) = -91.35471192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3211977E-02 (-0.2847176E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0639483 magnetization
Broyden mixing:
rms(total) = 0.10917E-01 rms(broyden)= 0.10916E-01
rms(prec ) = 0.19105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
3.5528 2.5423 2.0093 0.9898 0.9898 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3031.76583623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76130814
PAW double counting = 5882.69349572 -5821.23922501
entropy T*S EENTRO = 0.01435056
eigenvalues EBANDS = -568.90011962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35312648 eV
energy without entropy = -91.36747705 energy(sigma->0) = -91.35791000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.3517762E-02 (-0.1321894E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0617896 magnetization
Broyden mixing:
rms(total) = 0.43139E-02 rms(broyden)= 0.43113E-02
rms(prec ) = 0.88529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
4.2523 2.5305 2.1555 1.3772 0.9465 1.0704 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3033.33418834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77525784
PAW double counting = 5882.65866947 -5821.20507306
entropy T*S EENTRO = 0.01439462
eigenvalues EBANDS = -567.34860472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35664424 eV
energy without entropy = -91.37103886 energy(sigma->0) = -91.36144245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3275634E-02 (-0.6738445E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0611548 magnetization
Broyden mixing:
rms(total) = 0.35588E-02 rms(broyden)= 0.35562E-02
rms(prec ) = 0.57775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
5.3555 2.6514 2.2825 1.4593 0.9243 1.0987 1.0987 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3033.96949442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78226490
PAW double counting = 5888.93332333 -5827.48116726
entropy T*S EENTRO = 0.01443580
eigenvalues EBANDS = -566.72218217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35991988 eV
energy without entropy = -91.37435568 energy(sigma->0) = -91.36473181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1291596E-02 (-0.1308446E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0607878 magnetization
Broyden mixing:
rms(total) = 0.33165E-02 rms(broyden)= 0.33161E-02
rms(prec ) = 0.47604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
6.1616 2.8105 2.3285 1.9309 1.1928 1.1928 0.9560 0.9560 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.14735681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78597329
PAW double counting = 5890.32503262 -5828.87409444
entropy T*S EENTRO = 0.01441624
eigenvalues EBANDS = -566.54808232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36121147 eV
energy without entropy = -91.37562771 energy(sigma->0) = -91.36601689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1450589E-02 (-0.3349817E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0619063 magnetization
Broyden mixing:
rms(total) = 0.17822E-02 rms(broyden)= 0.17796E-02
rms(prec ) = 0.25673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
6.8891 3.2384 2.5560 1.9969 1.1589 1.1589 1.2180 0.9493 0.9493 1.0644
1.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.02267731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77270632
PAW double counting = 5883.96166474 -5822.50807795
entropy T*S EENTRO = 0.01438966
eigenvalues EBANDS = -566.66356748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36266206 eV
energy without entropy = -91.37705172 energy(sigma->0) = -91.36745862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3923842E-03 (-0.6622547E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0619529 magnetization
Broyden mixing:
rms(total) = 0.12219E-02 rms(broyden)= 0.12214E-02
rms(prec ) = 0.16059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0071
7.0738 3.4515 2.5975 2.1961 1.6280 1.0773 1.0773 1.1254 1.1254 0.9360
0.9360 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.03548533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77292757
PAW double counting = 5885.03599076 -5823.58294874
entropy T*S EENTRO = 0.01440786
eigenvalues EBANDS = -566.65084651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36305445 eV
energy without entropy = -91.37746231 energy(sigma->0) = -91.36785707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2351558E-03 (-0.3701917E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0618326 magnetization
Broyden mixing:
rms(total) = 0.92046E-03 rms(broyden)= 0.92010E-03
rms(prec ) = 0.11472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
7.3403 4.1598 2.6418 2.4432 1.7971 1.1582 1.1582 0.9571 0.9571 1.0739
1.0739 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.00610773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77166799
PAW double counting = 5884.60859005 -5823.15554367
entropy T*S EENTRO = 0.01441040
eigenvalues EBANDS = -566.67920659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36328960 eV
energy without entropy = -91.37770000 energy(sigma->0) = -91.36809307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7888847E-04 (-0.9344620E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0616634 magnetization
Broyden mixing:
rms(total) = 0.41733E-03 rms(broyden)= 0.41716E-03
rms(prec ) = 0.55596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
7.5882 4.3796 2.7256 2.4236 1.9004 1.0319 1.0319 1.1797 1.1797 1.1329
1.1329 0.9679 0.9679 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.01137165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77229656
PAW double counting = 5885.38712797 -5823.93439056
entropy T*S EENTRO = 0.01440911
eigenvalues EBANDS = -566.67433988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36336849 eV
energy without entropy = -91.37777760 energy(sigma->0) = -91.36817153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3364569E-04 (-0.8035938E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0616101 magnetization
Broyden mixing:
rms(total) = 0.19677E-03 rms(broyden)= 0.19627E-03
rms(prec ) = 0.27310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.7951 4.5991 2.6524 2.6524 1.8713 1.6399 1.0137 1.0137 1.1659 1.1659
1.1251 1.1251 0.9217 0.9217 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.01484333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77274329
PAW double counting = 5885.52354113 -5824.07083177
entropy T*S EENTRO = 0.01440431
eigenvalues EBANDS = -566.67131571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36340214 eV
energy without entropy = -91.37780645 energy(sigma->0) = -91.36820357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1508373E-04 (-0.2877062E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0616121 magnetization
Broyden mixing:
rms(total) = 0.25420E-03 rms(broyden)= 0.25416E-03
rms(prec ) = 0.31959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0348
7.9123 4.7550 2.7552 2.7552 2.1323 1.8171 1.0499 1.0499 1.1683 1.1683
1.0757 1.0757 0.9184 0.9184 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.01136342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77254189
PAW double counting = 5885.54091103 -5824.08819986
entropy T*S EENTRO = 0.01440457
eigenvalues EBANDS = -566.67461137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36341722 eV
energy without entropy = -91.37782178 energy(sigma->0) = -91.36821874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4270722E-05 (-0.6861725E-07)
number of electron 49.9999966 magnetization
augmentation part 2.0616121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.44774875
-Hartree energ DENC = -3034.01088166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77250936
PAW double counting = 5885.56148111 -5824.10874332
entropy T*S EENTRO = 0.01440536
eigenvalues EBANDS = -566.67509229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36342149 eV
energy without entropy = -91.37782685 energy(sigma->0) = -91.36822328
--------------------------------------------------------------------------------------------------------
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 -79.7049 2 -79.7060 3 -79.7237 4 -79.7452 5 -93.1483
6 -93.1407 7 -93.1700 8 -93.1548 9 -39.6833 10 -39.6594
11 -39.6894 12 -39.6390 13 -39.6995 14 -39.7008 15 -40.4189
16 -39.6762 17 -39.6680 18 -40.4214
E-fermi : -5.7179 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.002 -0.003 -0.037 0.065 -10.350 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.669 -0.086 0.023 -15.570 0.116
-0.003 0.004 0.050 -0.086 12.795 -0.067 0.116 -15.740
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.064 -0.009 0.055 0.026 -0.004
0.576 0.140 0.125 0.061 -0.008 0.025 0.012 -0.002
0.135 0.125 2.260 -0.029 0.073 0.276 -0.018 0.051
0.064 0.061 -0.029 2.296 -0.124 -0.018 0.289 -0.088
-0.009 -0.008 0.073 -0.124 2.468 0.051 -0.088 0.415
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-0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 116.88098 1223.45214 -273.88747 -36.54456 -39.94003 -736.89678
Hartree 816.87782 1674.23632 542.89467 -32.77843 -25.21941 -475.55646
E(xc) -204.53070 -203.94891 -204.75387 0.04879 -0.09878 -0.67341
Local -1512.83517 -3455.76557 -857.61518 71.40957 61.34339 1186.52505
n-local 14.86779 14.14794 15.17536 -0.38893 0.38507 1.02565
augment 7.63279 6.97225 7.94254 0.00155 0.04772 0.80251
Kinetic 750.35946 730.48638 759.53055 -1.84820 3.40380 24.67351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2139694 -2.8864016 -3.1803420 -0.1002215 -0.0782380 -0.0999337
in kB -5.1493490 -4.6245271 -5.0954719 -0.1605726 -0.1253511 -0.1601115
external PRESSURE = -4.9564493 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.580E+02 0.359E+02 -.198E+03 -.657E+02 -.940E+00 0.158E+02 0.769E+01 0.402E-04 0.234E-03 0.244E-03
-.127E+03 -.449E+02 0.163E+03 0.131E+03 0.467E+02 -.182E+03 -.417E+01 -.177E+01 0.185E+02 0.152E-03 0.203E-03 -.450E-03
0.816E+02 0.583E+02 -.189E+03 -.790E+02 -.641E+02 0.208E+03 -.263E+01 0.585E+01 -.192E+02 -.616E-04 -.105E-04 0.518E-03
0.876E+02 -.157E+03 0.155E+02 -.995E+02 0.166E+03 -.235E+02 0.119E+02 -.934E+01 0.796E+01 -.787E-04 0.283E-03 -.210E-04
0.114E+03 0.139E+03 -.177E+02 -.116E+03 -.141E+03 0.176E+02 0.254E+01 0.239E+01 0.150E+00 -.698E-03 0.271E-03 0.738E-03
-.166E+03 0.807E+02 0.403E+02 0.169E+03 -.818E+02 -.403E+02 -.338E+01 0.109E+01 -.551E-01 0.548E-03 0.798E-03 -.360E-03
0.107E+03 -.914E+02 -.131E+03 -.108E+03 0.931E+02 0.133E+03 0.165E+01 -.168E+01 -.217E+01 0.195E-03 -.176E-03 -.105E-03
-.760E+02 -.155E+03 0.581E+02 0.775E+02 0.158E+03 -.589E+02 -.160E+01 -.306E+01 0.739E+00 -.138E-03 -.311E-03 0.524E-05
0.903E+01 0.410E+02 -.308E+02 -.900E+01 -.436E+02 0.328E+02 -.400E-01 0.257E+01 -.194E+01 -.556E-04 -.473E-04 0.700E-04
0.452E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.675E-01 0.201E+01 -.723E-04 0.312E-05 0.270E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.537E-04 0.844E-05 -.761E-04
-.454E+02 0.851E+01 -.283E+02 0.475E+02 -.847E+01 0.306E+02 -.210E+01 -.670E-01 -.234E+01 0.625E-04 0.434E-04 0.327E-04
0.506E+02 -.166E+02 -.870E+01 -.537E+02 0.172E+02 0.841E+01 0.310E+01 -.643E+00 0.301E+00 -.662E-05 -.544E-05 0.383E-04
-.619E+01 -.238E+02 -.486E+02 0.740E+01 0.250E+02 0.513E+02 -.123E+01 -.120E+01 -.268E+01 0.106E-04 0.162E-04 0.339E-04
0.495E+00 -.131E+02 0.208E+02 0.173E+01 0.166E+02 -.236E+02 -.224E+01 -.351E+01 0.283E+01 0.127E-04 -.433E-04 0.352E-04
0.315E+01 -.322E+02 0.427E+02 -.395E+01 0.339E+02 -.453E+02 0.819E+00 -.168E+01 0.264E+01 0.121E-04 0.130E-04 -.232E-04
-.390E+02 -.329E+02 -.184E+02 0.411E+02 0.343E+02 0.201E+02 -.219E+01 -.146E+01 -.172E+01 -.271E-04 -.649E-07 0.247E-05
0.213E+02 0.640E+01 -.491E+01 -.236E+02 -.992E+01 0.771E+01 0.225E+01 0.354E+01 -.281E+01 0.499E-04 0.859E-05 0.150E-04
-----------------------------------------------------------------------------------------------
-.307E+01 -.840E+01 -.125E+02 0.178E-13 -.126E-12 -.560E-13 0.304E+01 0.838E+01 0.125E+02 -.125E-05 0.129E-02 0.726E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72066 2.15699 4.93881 0.024560 0.010069 -0.009807
5.69469 4.51854 4.02314 -0.041145 0.026610 0.026633
3.22898 3.49201 6.76883 -0.003289 -0.008649 -0.010838
3.75304 5.78340 5.43348 0.032389 0.016781 -0.038773
3.33286 2.15034 5.81739 -0.000744 0.023393 0.025787
6.05934 2.97280 4.44749 -0.000755 -0.015511 0.003643
2.99690 5.12044 6.73214 -0.000880 0.013001 -0.008554
5.11237 5.97212 4.52624 -0.018378 -0.014142 -0.003218
3.34930 0.96692 6.71292 -0.003222 0.009747 0.006710
2.18376 2.12232 4.86846 0.009271 -0.010115 0.013898
6.59359 2.28975 3.24310 -0.006524 -0.006536 0.007397
7.05089 3.00495 5.56071 -0.003691 -0.024334 0.000918
1.54565 5.42014 6.59358 0.020598 -0.008189 0.010809
3.56948 5.68147 7.98591 -0.014312 -0.019458 -0.004509
3.17620 9.09555 4.28914 -0.011263 -0.001340 -0.000598
4.74068 6.74396 3.31505 0.020948 0.004791 0.008482
6.15034 6.66385 5.34448 -0.008511 -0.017123 -0.016130
2.84212 8.56961 4.70971 0.004949 0.021004 -0.011850
-----------------------------------------------------------------------------------
total drift: -0.024344 -0.018695 0.016630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3634214901 eV
energy without entropy= -91.3778268494 energy(sigma->0) = -91.36822328
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.954 0.304 1.931
6 0.671 0.956 0.306 1.933
7 0.673 0.956 0.306 1.934
8 0.672 0.954 0.305 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.824
User time (sec): 157.560
System time (sec): 1.264
Elapsed time (sec): 159.102
Maximum memory used (kb): 890320.
Average memory used (kb): N/A
Minor page faults: 176386
Major page faults: 0
Voluntary context switches: 3774