iterations/neb0_image09_iter163_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 04:05:36
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 0.217 0.494- 6 1.64 5 1.65
2 0.567 0.453 0.400- 8 1.64 6 1.65
3 0.324 0.349 0.678- 5 1.64 7 1.65
4 0.374 0.579 0.542- 8 1.64 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.510 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.540 0.658- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.320 0.901 0.423- 18 0.76
16 0.473 0.678 0.332- 8 1.49
17 0.614 0.665 0.534- 8 1.49
18 0.291 0.855 0.476- 15 0.76
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)
0.472100100 0.217229400 0.493873890
0.566838780 0.452653630 0.400370430
0.323734240 0.349458270 0.677954630
0.374137420 0.578922160 0.542059790
0.333782250 0.215681710 0.583103490
0.605377940 0.298505100 0.444671050
0.298933500 0.512369910 0.672969640
0.509531980 0.597757460 0.451889380
0.336058610 0.096773150 0.671982010
0.218477900 0.213016230 0.488965930
0.659480100 0.229100600 0.325166340
0.704326000 0.302726510 0.556291010
0.153790120 0.540492550 0.658212760
0.355027830 0.568888490 0.798534360
0.319959590 0.901370620 0.423189450
0.473456320 0.677611960 0.331610570
0.614457190 0.665013160 0.534162460
0.290616220 0.854947010 0.476050560
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)
0.47210010 0.21722940 0.49387389
0.56683878 0.45265363 0.40037043
0.32373424 0.34945827 0.67795463
0.37413742 0.57892216 0.54205979
0.33378225 0.21568171 0.58310349
0.60537794 0.29850510 0.44467105
0.29893350 0.51236991 0.67296964
0.50953198 0.59775746 0.45188938
0.33605861 0.09677315 0.67198201
0.21847790 0.21301623 0.48896593
0.65948010 0.22910060 0.32516634
0.70432600 0.30272651 0.55629101
0.15379012 0.54049255 0.65821276
0.35502783 0.56888849 0.79853436
0.31995959 0.90137062 0.42318945
0.47345632 0.67761196 0.33161057
0.61445719 0.66501316 0.53416246
0.29061622 0.85494701 0.47605056
position of ions in cartesian coordinates (Angst):
4.72100100 2.17229400 4.93873890
5.66838780 4.52653630 4.00370430
3.23734240 3.49458270 6.77954630
3.74137420 5.78922160 5.42059790
3.33782250 2.15681710 5.83103490
6.05377940 2.98505100 4.44671050
2.98933500 5.12369910 6.72969640
5.09531980 5.97757460 4.51889380
3.36058610 0.96773150 6.71982010
2.18477900 2.13016230 4.88965930
6.59480100 2.29100600 3.25166340
7.04326000 3.02726510 5.56291010
1.53790120 5.40492550 6.58212760
3.55027830 5.68888490 7.98534360
3.19959590 9.01370620 4.23189450
4.73456320 6.77611960 3.31610570
6.14457190 6.65013160 5.34162460
2.90616220 8.54947010 4.76050560
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
Maximum index for augmentation-charges 4062 (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) : 0.3740409E+03 (-0.1427887E+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 = 1069.26713556
-Hartree energ DENC = -2861.11158357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04258484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01892974
eigenvalues EBANDS = -266.90097440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04091017 eV
energy without entropy = 374.02198043 energy(sigma->0) = 374.03460026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707498E+03 (-0.3579482E+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 = 1069.26713556
-Hartree energ DENC = -2861.11158357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04258484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145764
eigenvalues EBANDS = -637.63333226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29108020 eV
energy without entropy = 3.28962256 energy(sigma->0) = 3.29059432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9978203E+02 (-0.9945115E+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 = 1069.26713556
-Hartree energ DENC = -2861.11158357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04258484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434133
eigenvalues EBANDS = -737.42824607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49094992 eV
energy without entropy = -96.50529125 energy(sigma->0) = -96.49573036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4726413E+01 (-0.4715329E+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 = 1069.26713556
-Hartree energ DENC = -2861.11158357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04258484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01797804
eigenvalues EBANDS = -742.15829613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21736326 eV
energy without entropy = -101.23534131 energy(sigma->0) = -101.22335594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9437582E-01 (-0.9433456E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6994232 magnetization
Broyden mixing:
rms(total) = 0.22662E+01 rms(broyden)= 0.22653E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -2861.11158357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04258484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763997
eigenvalues EBANDS = -742.25233389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31173909 eV
energy without entropy = -101.32937906 energy(sigma->0) = -101.31761908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8649638E+01 (-0.3092121E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1311395 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -2963.03699474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87155536
PAW double counting = 3153.85177657 -3092.24159486
entropy T*S EENTRO = 0.01733334
eigenvalues EBANDS = -637.02646340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66210096 eV
energy without entropy = -92.67943430 energy(sigma->0) = -92.66787874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8593503E+00 (-0.1721711E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0448669 magnetization
Broyden mixing:
rms(total) = 0.47908E+00 rms(broyden)= 0.47901E+00
rms(prec ) = 0.58273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1155 1.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -2989.35224228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04438203
PAW double counting = 4866.29473088 -4804.80869602
entropy T*S EENTRO = 0.01522220
eigenvalues EBANDS = -611.89843426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80275070 eV
energy without entropy = -91.81797290 energy(sigma->0) = -91.80782476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3740037E+00 (-0.5412424E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0639664 magnetization
Broyden mixing:
rms(total) = 0.16328E+00 rms(broyden)= 0.16327E+00
rms(prec ) = 0.22233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1956 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3004.88116587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33960333
PAW double counting = 5631.50219880 -5570.02682195
entropy T*S EENTRO = 0.01390883
eigenvalues EBANDS = -597.27875690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42874700 eV
energy without entropy = -91.44265583 energy(sigma->0) = -91.43338328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8208794E-01 (-0.1317909E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0660789 magnetization
Broyden mixing:
rms(total) = 0.42228E-01 rms(broyden)= 0.42207E-01
rms(prec ) = 0.85222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
2.4258 1.0962 1.0962 1.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3020.66731121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34556258
PAW double counting = 5934.20918985 -5872.78709670
entropy T*S EENTRO = 0.01383916
eigenvalues EBANDS = -582.36312949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34665906 eV
energy without entropy = -91.36049822 energy(sigma->0) = -91.35127212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8370662E-02 (-0.4299477E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0556592 magnetization
Broyden mixing:
rms(total) = 0.29702E-01 rms(broyden)= 0.29690E-01
rms(prec ) = 0.53006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
2.4784 2.4784 0.9472 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3030.32371673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72449299
PAW double counting = 5946.92512545 -5885.51778617
entropy T*S EENTRO = 0.01417436
eigenvalues EBANDS = -573.06286506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33828840 eV
energy without entropy = -91.35246276 energy(sigma->0) = -91.34301319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4278301E-02 (-0.1157153E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0623332 magnetization
Broyden mixing:
rms(total) = 0.13428E-01 rms(broyden)= 0.13421E-01
rms(prec ) = 0.29360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
2.7763 1.9149 1.9149 0.9542 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3031.78687517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64519439
PAW double counting = 5869.00228482 -5807.54995856
entropy T*S EENTRO = 0.01415544
eigenvalues EBANDS = -571.56965438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34256670 eV
energy without entropy = -91.35672214 energy(sigma->0) = -91.34728518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3148287E-02 (-0.2705723E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0625569 magnetization
Broyden mixing:
rms(total) = 0.99942E-02 rms(broyden)= 0.99933E-02
rms(prec ) = 0.18649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
3.5804 2.5431 2.0101 0.9883 0.9883 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3034.73538323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74309062
PAW double counting = 5885.85959790 -5824.40428386
entropy T*S EENTRO = 0.01409914
eigenvalues EBANDS = -568.72512231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34571499 eV
energy without entropy = -91.35981412 energy(sigma->0) = -91.35041470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3544589E-02 (-0.1107625E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0612039 magnetization
Broyden mixing:
rms(total) = 0.48477E-02 rms(broyden)= 0.48462E-02
rms(prec ) = 0.93888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8096
4.0327 2.4464 2.2285 0.9422 1.2768 1.1840 1.1829 1.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3036.25640907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75079423
PAW double counting = 5881.48553527 -5820.02836436
entropy T*S EENTRO = 0.01413625
eigenvalues EBANDS = -567.21723865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34925958 eV
energy without entropy = -91.36339582 energy(sigma->0) = -91.35397166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3509577E-02 (-0.8511423E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0603113 magnetization
Broyden mixing:
rms(total) = 0.36193E-02 rms(broyden)= 0.36165E-02
rms(prec ) = 0.59435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
5.3039 2.6403 2.2981 1.4191 0.9138 1.0748 1.0748 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3036.95457708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76100898
PAW double counting = 5889.75863823 -5828.30416790
entropy T*S EENTRO = 0.01421822
eigenvalues EBANDS = -566.53017637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35276915 eV
energy without entropy = -91.36698737 energy(sigma->0) = -91.35750856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1161948E-02 (-0.1620847E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0598779 magnetization
Broyden mixing:
rms(total) = 0.34604E-02 rms(broyden)= 0.34599E-02
rms(prec ) = 0.49727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
5.9579 2.7422 2.3198 1.8360 0.9426 0.9426 1.1151 1.1151 1.1234 1.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3037.13847995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76462614
PAW double counting = 5891.50283409 -5830.04944274
entropy T*S EENTRO = 0.01419074
eigenvalues EBANDS = -566.34994615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35393110 eV
energy without entropy = -91.36812185 energy(sigma->0) = -91.35866135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1343716E-02 (-0.2967686E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0606684 magnetization
Broyden mixing:
rms(total) = 0.15460E-02 rms(broyden)= 0.15433E-02
rms(prec ) = 0.24374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
6.8913 3.1955 2.5257 1.9920 1.1614 1.1614 1.2424 0.9583 0.9583 1.0086
1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3037.05393359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75450363
PAW double counting = 5886.92308464 -5825.46778994
entropy T*S EENTRO = 0.01415755
eigenvalues EBANDS = -566.42758386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35527482 eV
energy without entropy = -91.36943236 energy(sigma->0) = -91.35999400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5396221E-03 (-0.6840359E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0609983 magnetization
Broyden mixing:
rms(total) = 0.13231E-02 rms(broyden)= 0.13227E-02
rms(prec ) = 0.17645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
7.0850 3.3492 2.5592 2.2052 1.5563 1.1368 1.1368 0.9810 0.9810 0.9099
1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3037.00447255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75079114
PAW double counting = 5886.18418161 -5824.72843158
entropy T*S EENTRO = 0.01416950
eigenvalues EBANDS = -566.47433933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35581444 eV
energy without entropy = -91.36998394 energy(sigma->0) = -91.36053761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2461863E-03 (-0.4550788E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0609006 magnetization
Broyden mixing:
rms(total) = 0.90915E-03 rms(broyden)= 0.90849E-03
rms(prec ) = 0.11477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
7.2347 3.9416 2.5611 2.4259 1.7005 0.9993 0.9993 1.1595 1.1595 1.0831
1.0831 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3036.98037420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74959943
PAW double counting = 5885.95078267 -5824.49508886
entropy T*S EENTRO = 0.01418179
eigenvalues EBANDS = -566.49744821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35606063 eV
energy without entropy = -91.37024242 energy(sigma->0) = -91.36078789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8813720E-04 (-0.9023506E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0607594 magnetization
Broyden mixing:
rms(total) = 0.47450E-03 rms(broyden)= 0.47437E-03
rms(prec ) = 0.62005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
7.6275 4.3529 2.7846 2.3276 1.8998 1.0246 1.0246 1.1948 1.1948 1.1206
1.1206 0.9534 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3036.98998324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75038733
PAW double counting = 5886.64445490 -5825.18911574
entropy T*S EENTRO = 0.01418095
eigenvalues EBANDS = -566.48835973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35614876 eV
energy without entropy = -91.37032972 energy(sigma->0) = -91.36087575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3727746E-04 (-0.6593290E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0606392 magnetization
Broyden mixing:
rms(total) = 0.20240E-03 rms(broyden)= 0.20210E-03
rms(prec ) = 0.28608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0602
7.7681 4.6130 2.6516 2.6516 1.9627 1.8014 1.0298 1.0298 1.1798 1.1798
1.0918 1.0918 0.9270 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3037.00107169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75136183
PAW double counting = 5887.05224049 -5825.59711166
entropy T*S EENTRO = 0.01417691
eigenvalues EBANDS = -566.47806868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35618604 eV
energy without entropy = -91.37036295 energy(sigma->0) = -91.36091168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2142435E-04 (-0.4370926E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0606801 magnetization
Broyden mixing:
rms(total) = 0.20082E-03 rms(broyden)= 0.20065E-03
rms(prec ) = 0.25586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0431
7.9359 4.8953 2.8079 2.8079 2.1646 1.7997 1.0329 1.0329 1.1645 1.1645
1.0659 1.0659 0.9132 0.9132 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3036.98905680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75072766
PAW double counting = 5886.79658747 -5825.34135262
entropy T*S EENTRO = 0.01417373
eigenvalues EBANDS = -566.48957367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35620746 eV
energy without entropy = -91.37038120 energy(sigma->0) = -91.36093204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3172344E-05 (-0.8243175E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0606801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.26713556
-Hartree energ DENC = -3036.99033947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75080947
PAW double counting = 5886.81765528 -5825.36242383
entropy T*S EENTRO = 0.01417479
eigenvalues EBANDS = -566.48837364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35621064 eV
energy without entropy = -91.37038543 energy(sigma->0) = -91.36093557
--------------------------------------------------------------------------------------------------------
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 -79.6929 2 -79.6696 3 -79.7486 4 -79.7603 5 -93.1472
6 -93.1267 7 -93.2169 8 -93.1150 9 -39.6945 10 -39.6536
11 -39.6798 12 -39.6381 13 -39.7455 14 -39.7543 15 -40.3465
16 -39.6294 17 -39.6117 18 -40.3521
E-fermi : -5.7184 XC(G=0): -2.6017 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3208 2.00000
2 -23.8002 2.00000
3 -23.7858 2.00000
4 -23.2411 2.00000
5 -14.2909 2.00000
6 -13.1099 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.049 0.024 -0.001 -0.062 -0.030 0.002
-0.038 0.049 -10.246 0.013 -0.038 12.657 -0.018 0.051
-0.019 0.024 0.013 -10.253 0.065 -0.018 12.666 -0.087
0.001 -0.001 -0.038 0.065 -10.346 0.051 -0.087 12.790
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0.024 -0.030 -0.018 12.666 -0.087 0.024 -15.566 0.117
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total augmentation occupancy for first ion, spin component: 1
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0.135 0.124 2.263 -0.031 0.076 0.276 -0.019 0.052
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-0.001 -0.001 0.052 -0.088 0.415 0.015 -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 106.00008 1219.78416 -256.51922 -45.44667 -48.08364 -738.17715
Hartree 808.05647 1674.40113 554.53365 -38.05748 -30.87910 -476.37460
E(xc) -204.52811 -203.94876 -204.67737 0.02254 -0.12009 -0.67272
Local -1493.54934 -3453.57013 -885.02938 84.84980 74.96196 1188.61454
n-local 15.17632 14.35554 15.00241 -0.32435 0.43432 0.96877
augment 7.62685 6.98373 7.91427 0.01766 0.06102 0.79886
Kinetic 750.77730 731.38490 757.81075 -1.05977 4.06721 24.71120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9073776 -3.0763792 -3.4318318 0.0017300 0.4416676 -0.1311024
in kB -4.6581346 -4.9289051 -5.4984031 0.0027718 0.7076298 -0.2100493
external PRESSURE = -5.0284809 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.184E+03 0.578E+02 0.344E+02 -.199E+03 -.656E+02 -.566E+00 0.156E+02 0.786E+01 0.147E-03 0.138E-03 0.135E-03
-.124E+03 -.436E+02 0.167E+03 0.128E+03 0.448E+02 -.186E+03 -.357E+01 -.142E+01 0.190E+02 0.188E-03 0.249E-03 -.468E-03
0.794E+02 0.572E+02 -.191E+03 -.765E+02 -.626E+02 0.211E+03 -.293E+01 0.559E+01 -.196E+02 -.133E-03 0.243E-04 0.541E-03
0.904E+02 -.155E+03 0.146E+02 -.103E+03 0.165E+03 -.222E+02 0.123E+02 -.923E+01 0.795E+01 -.805E-04 0.284E-03 0.428E-04
0.112E+03 0.141E+03 -.184E+02 -.115E+03 -.143E+03 0.182E+02 0.279E+01 0.212E+01 0.178E-02 -.843E-03 0.232E-03 0.799E-03
-.168E+03 0.785E+02 0.402E+02 0.171E+03 -.798E+02 -.400E+02 -.309E+01 0.150E+01 -.229E+00 0.699E-03 0.874E-03 -.416E-03
0.107E+03 -.915E+02 -.130E+03 -.108E+03 0.931E+02 0.132E+03 0.199E+01 -.166E+01 -.248E+01 0.160E-03 -.178E-03 -.432E-04
-.770E+02 -.155E+03 0.586E+02 0.786E+02 0.158E+03 -.591E+02 -.147E+01 -.281E+01 0.395E+00 -.595E-04 -.299E-03 -.419E-04
0.879E+01 0.411E+02 -.306E+02 -.873E+01 -.437E+02 0.325E+02 -.509E-01 0.258E+01 -.192E+01 -.580E-04 -.554E-04 0.664E-04
0.455E+02 0.156E+02 0.266E+02 -.479E+02 -.157E+02 -.286E+02 0.245E+01 0.632E-01 0.201E+01 -.784E-04 -.212E-05 0.242E-04
-.294E+02 0.261E+02 0.393E+02 0.306E+02 -.276E+02 -.419E+02 -.117E+01 0.151E+01 0.260E+01 0.610E-04 0.720E-05 -.764E-04
-.455E+02 0.811E+01 -.283E+02 0.475E+02 -.802E+01 0.306E+02 -.208E+01 -.797E-01 -.234E+01 0.700E-04 0.433E-04 0.275E-04
0.509E+02 -.162E+02 -.845E+01 -.540E+02 0.168E+02 0.814E+01 0.312E+01 -.605E+00 0.325E+00 -.997E-06 -.659E-05 0.388E-04
-.583E+01 -.240E+02 -.485E+02 0.704E+01 0.252E+02 0.512E+02 -.120E+01 -.121E+01 -.270E+01 0.748E-05 0.127E-04 0.307E-04
0.171E+01 -.129E+02 0.235E+02 0.235E-01 0.157E+02 -.267E+02 -.188E+01 -.296E+01 0.341E+01 0.156E-04 -.346E-04 0.397E-04
0.269E+01 -.325E+02 0.423E+02 -.344E+01 0.341E+02 -.448E+02 0.782E+00 -.172E+01 0.259E+01 0.208E-04 0.152E-04 -.242E-04
-.394E+02 -.326E+02 -.186E+02 0.415E+02 0.340E+02 0.203E+02 -.220E+01 -.141E+01 -.172E+01 -.275E-04 -.190E-05 -.636E-05
0.199E+02 0.345E+01 -.788E+01 -.217E+02 -.622E+01 0.110E+02 0.189E+01 0.300E+01 -.338E+01 0.479E-04 0.132E-04 0.743E-05
-----------------------------------------------------------------------------------------------
-.513E+01 -.889E+01 -.118E+02 -.711E-14 -.986E-13 -.515E-13 0.511E+01 0.888E+01 0.118E+02 0.136E-03 0.132E-02 0.677E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72100 2.17229 4.93874 -0.178996 -0.101998 0.110391
5.66839 4.52654 4.00370 0.051688 -0.153734 0.034354
3.23734 3.49458 6.77955 -0.011059 0.187616 0.065430
3.74137 5.78922 5.42060 -0.247999 -0.093100 0.274309
3.33782 2.15682 5.83103 0.094410 -0.086320 -0.128625
6.05378 2.98505 4.44671 0.048217 0.159576 -0.085240
2.98933 5.12370 6.72970 0.101175 -0.026545 -0.161200
5.09532 5.97757 4.51889 0.182106 0.115972 -0.128293
3.36059 0.96773 6.71982 0.009570 0.023175 0.008827
2.18478 2.13016 4.88966 -0.014534 -0.021446 -0.007458
6.59480 2.29101 3.25166 0.002012 0.012077 -0.000334
7.04326 3.02727 5.56291 -0.009970 0.010567 -0.016423
1.53790 5.40493 6.58213 -0.015668 0.006468 0.010305
3.55028 5.68888 7.98534 0.003331 0.010719 -0.012395
3.19960 9.01371 4.23189 -0.146540 -0.201337 0.246051
4.73456 6.77612 3.31611 0.031629 -0.063644 0.059373
6.14457 6.65013 5.34162 -0.030925 -0.013727 -0.014650
2.90616 8.54947 4.76051 0.131553 0.235683 -0.254422
-----------------------------------------------------------------------------------
total drift: -0.018325 -0.009024 0.016059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3562106371 eV
energy without entropy= -91.3703854278 energy(sigma->0) = -91.36093557
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.236 2.971 0.005 4.212
3 1.237 2.970 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.673 0.956 0.305 1.933
6 0.671 0.956 0.306 1.934
7 0.673 0.952 0.301 1.925
8 0.672 0.957 0.309 1.938
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 158.928
User time (sec): 158.068
System time (sec): 0.860
Elapsed time (sec): 159.133
Maximum memory used (kb): 889128.
Average memory used (kb): N/A
Minor page faults: 162922
Major page faults: 0
Voluntary context switches: 2804