iterations/neb0_image05_iter190_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 05:21:22
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 0.473 0.240 0.488- 6 1.65 5 1.65
2 0.551 0.498 0.494- 8 1.64 6 1.64
3 0.285 0.363 0.643- 5 1.64 7 1.64
4 0.200 0.593 0.522- 18 0.97 7 1.67
5 0.327 0.226 0.564- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.600 0.343 0.466- 11 1.50 12 1.50 2 1.64 1 1.65
7 0.249 0.521 0.665- 13 1.48 14 1.50 3 1.64 4 1.67
8 0.559 0.653 0.440- 16 1.50 15 1.50 17 1.50 2 1.64
9 0.339 0.114 0.663- 5 1.50
10 0.224 0.198 0.459- 5 1.49
11 0.645 0.335 0.324- 6 1.50
12 0.708 0.311 0.565- 6 1.50
13 0.134 0.522 0.759- 7 1.48
14 0.369 0.596 0.714- 7 1.50
15 0.467 0.725 0.532- 8 1.50
16 0.516 0.668 0.297- 8 1.50
17 0.700 0.705 0.448- 8 1.50
18 0.262 0.660 0.489- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473234380 0.240171340 0.487529960
0.551422740 0.497670830 0.493986830
0.285449740 0.363208000 0.642594680
0.199501180 0.593422450 0.521737490
0.327248640 0.225947980 0.563957030
0.600047350 0.343063190 0.466490080
0.248860800 0.521497520 0.664638980
0.559173050 0.652529540 0.439639760
0.339410280 0.114223070 0.663358940
0.224416580 0.197751570 0.459401500
0.644713230 0.334630250 0.324056960
0.708477460 0.311443450 0.564941630
0.134300700 0.522304320 0.758561360
0.369305280 0.596377310 0.713809330
0.466771470 0.724906130 0.532436780
0.515686370 0.668108710 0.297398570
0.699692970 0.704934000 0.447569830
0.262373790 0.660328300 0.488948460
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)
0.47323438 0.24017134 0.48752996
0.55142274 0.49767083 0.49398683
0.28544974 0.36320800 0.64259468
0.19950118 0.59342245 0.52173749
0.32724864 0.22594798 0.56395703
0.60004735 0.34306319 0.46649008
0.24886080 0.52149752 0.66463898
0.55917305 0.65252954 0.43963976
0.33941028 0.11422307 0.66335894
0.22441658 0.19775157 0.45940150
0.64471323 0.33463025 0.32405696
0.70847746 0.31144345 0.56494163
0.13430070 0.52230432 0.75856136
0.36930528 0.59637731 0.71380933
0.46677147 0.72490613 0.53243678
0.51568637 0.66810871 0.29739857
0.69969297 0.70493400 0.44756983
0.26237379 0.66032830 0.48894846
position of ions in cartesian coordinates (Angst):
4.73234380 2.40171340 4.87529960
5.51422740 4.97670830 4.93986830
2.85449740 3.63208000 6.42594680
1.99501180 5.93422450 5.21737490
3.27248640 2.25947980 5.63957030
6.00047350 3.43063190 4.66490080
2.48860800 5.21497520 6.64638980
5.59173050 6.52529540 4.39639760
3.39410280 1.14223070 6.63358940
2.24416580 1.97751570 4.59401500
6.44713230 3.34630250 3.24056960
7.08477460 3.11443450 5.64941630
1.34300700 5.22304320 7.58561360
3.69305280 5.96377310 7.13809330
4.66771470 7.24906130 5.32436780
5.15686370 6.68108710 2.97398570
6.99692970 7.04934000 4.47569830
2.62373790 6.60328300 4.88948460
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4072 (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) : 0.3679008E+03 (-0.1429264E+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 = 958.35033425
-Hartree energ DENC = -2754.42270457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92796546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00950286
eigenvalues EBANDS = -268.67012651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.90078376 eV
energy without entropy = 367.91028662 energy(sigma->0) = 367.90395138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3647211E+03 (-0.3518413E+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 = 958.35033425
-Hartree energ DENC = -2754.42270457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92796546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479029
eigenvalues EBANDS = -633.40547673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17972669 eV
energy without entropy = 3.17493640 energy(sigma->0) = 3.17812993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9851442E+02 (-0.9818243E+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 = 958.35033425
-Hartree energ DENC = -2754.42270457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92796546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01644977
eigenvalues EBANDS = -731.93155227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33468937 eV
energy without entropy = -95.35113914 energy(sigma->0) = -95.34017263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4586346E+01 (-0.4575057E+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 = 958.35033425
-Hartree energ DENC = -2754.42270457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92796546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02084979
eigenvalues EBANDS = -736.52229849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.92103557 eV
energy without entropy = -99.94188536 energy(sigma->0) = -99.92798550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9367623E-01 (-0.9362805E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6640821 magnetization
Broyden mixing:
rms(total) = 0.22038E+01 rms(broyden)= 0.22028E+01
rms(prec ) = 0.27121E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2754.42270457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92796546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054846
eigenvalues EBANDS = -736.61567340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01471180 eV
energy without entropy = -100.03526027 energy(sigma->0) = -100.02156129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8495093E+01 (-0.3087753E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1030269 magnetization
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11585E+01
rms(prec ) = 0.12902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2856.43673953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61666951
PAW double counting = 3082.71919979 -3021.10468515
entropy T*S EENTRO = 0.02264701
eigenvalues EBANDS = -631.32219560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51961853 eV
energy without entropy = -91.54226554 energy(sigma->0) = -91.52716753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7671315E+00 (-0.1859155E+00)
number of electron 49.9999970 magnetization
augmentation part 2.0146554 magnetization
Broyden mixing:
rms(total) = 0.48206E+00 rms(broyden)= 0.48199E+00
rms(prec ) = 0.58766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
1.1481 1.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2882.18390051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64928499
PAW double counting = 4671.48844716 -4609.97368833
entropy T*S EENTRO = 0.02172567
eigenvalues EBANDS = -606.73984148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75248705 eV
energy without entropy = -90.77421272 energy(sigma->0) = -90.75972894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3699358E+00 (-0.5234710E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0387460 magnetization
Broyden mixing:
rms(total) = 0.17113E+00 rms(broyden)= 0.17112E+00
rms(prec ) = 0.23266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2092 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2896.74512105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83322181
PAW double counting = 5355.53199745 -5294.01317666
entropy T*S EENTRO = 0.01954552
eigenvalues EBANDS = -592.99450377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38255126 eV
energy without entropy = -90.40209677 energy(sigma->0) = -90.38906643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8907260E-01 (-0.1400758E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0411777 magnetization
Broyden mixing:
rms(total) = 0.43359E-01 rms(broyden)= 0.43335E-01
rms(prec ) = 0.86587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
2.3614 1.1056 1.1056 1.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2913.06075335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87052946
PAW double counting = 5666.91537257 -5605.45549818
entropy T*S EENTRO = 0.01955955
eigenvalues EBANDS = -577.56817414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29347865 eV
energy without entropy = -90.31303820 energy(sigma->0) = -90.29999850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7423599E-02 (-0.4261103E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0307308 magnetization
Broyden mixing:
rms(total) = 0.30970E-01 rms(broyden)= 0.30957E-01
rms(prec ) = 0.54543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.2681 2.2681 0.9255 1.1219 1.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2921.64500049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21991366
PAW double counting = 5697.03612271 -5635.58777149
entropy T*S EENTRO = 0.02054747
eigenvalues EBANDS = -569.31535237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28605505 eV
energy without entropy = -90.30660253 energy(sigma->0) = -90.29290421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3387054E-02 (-0.7149209E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0330414 magnetization
Broyden mixing:
rms(total) = 0.14898E-01 rms(broyden)= 0.14895E-01
rms(prec ) = 0.34236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.6524 1.9643 1.0768 1.0768 1.2013 1.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2923.04954196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18704485
PAW double counting = 5647.43952637 -5585.95928252
entropy T*S EENTRO = 0.02109057
eigenvalues EBANDS = -567.91376487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28944211 eV
energy without entropy = -90.31053268 energy(sigma->0) = -90.29647230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2362340E-02 (-0.5170600E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0358960 magnetization
Broyden mixing:
rms(total) = 0.10625E-01 rms(broyden)= 0.10617E-01
rms(prec ) = 0.22985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6501 2.6501 0.9700 1.1453 1.1453 1.1232 1.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2925.51497684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26236566
PAW double counting = 5648.04737377 -5586.55766628
entropy T*S EENTRO = 0.02117546
eigenvalues EBANDS = -565.53556168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29180445 eV
energy without entropy = -90.31297991 energy(sigma->0) = -90.29886293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3197300E-02 (-0.1078011E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0364574 magnetization
Broyden mixing:
rms(total) = 0.86570E-02 rms(broyden)= 0.86564E-02
rms(prec ) = 0.15639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
3.5859 2.5347 2.0378 0.9263 1.0893 1.0893 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2926.66466326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24499342
PAW double counting = 5622.70135570 -5561.20338484
entropy T*S EENTRO = 0.02153641
eigenvalues EBANDS = -564.38032462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29500175 eV
energy without entropy = -90.31653816 energy(sigma->0) = -90.30218055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3175479E-02 (-0.1670714E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0347303 magnetization
Broyden mixing:
rms(total) = 0.53078E-02 rms(broyden)= 0.53037E-02
rms(prec ) = 0.88824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
4.9162 2.6827 2.2585 1.1609 1.1609 0.9318 1.1038 1.0827 1.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.20804175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28188279
PAW double counting = 5637.00905897 -5575.51321075
entropy T*S EENTRO = 0.02189842
eigenvalues EBANDS = -562.87525035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29817723 eV
energy without entropy = -90.32007565 energy(sigma->0) = -90.30547670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2787323E-02 (-0.6530697E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0335414 magnetization
Broyden mixing:
rms(total) = 0.39547E-02 rms(broyden)= 0.39523E-02
rms(prec ) = 0.57421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
5.3033 2.6990 2.2630 1.1077 1.1077 1.4233 1.0949 1.0949 0.9182 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.68171161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29062171
PAW double counting = 5639.64978289 -5578.15663859
entropy T*S EENTRO = 0.02181010
eigenvalues EBANDS = -562.41031450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30096455 eV
energy without entropy = -90.32277465 energy(sigma->0) = -90.30823459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1257905E-02 (-0.4305024E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0347795 magnetization
Broyden mixing:
rms(total) = 0.32485E-02 rms(broyden)= 0.32463E-02
rms(prec ) = 0.45938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8450
5.9635 2.9410 2.5154 1.6745 1.1160 1.1160 1.0339 1.0339 0.8990 1.0007
1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.64761311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28088781
PAW double counting = 5635.74737641 -5574.25072728
entropy T*S EENTRO = 0.02177882
eigenvalues EBANDS = -562.43941055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30222246 eV
energy without entropy = -90.32400127 energy(sigma->0) = -90.30948206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8164202E-03 (-0.1901345E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0352763 magnetization
Broyden mixing:
rms(total) = 0.18701E-02 rms(broyden)= 0.18689E-02
rms(prec ) = 0.25406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
6.3675 2.9680 2.4929 2.0463 1.0104 1.0104 1.0982 1.0982 1.0052 0.9001
0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.68361650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27870727
PAW double counting = 5637.04899266 -5575.55181630
entropy T*S EENTRO = 0.02184885
eigenvalues EBANDS = -562.40264031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30303888 eV
energy without entropy = -90.32488773 energy(sigma->0) = -90.31032183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2282364E-03 (-0.7728174E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0350985 magnetization
Broyden mixing:
rms(total) = 0.15270E-02 rms(broyden)= 0.15263E-02
rms(prec ) = 0.19886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
6.9926 3.5937 2.5556 2.2529 1.3894 1.1185 1.1185 1.0815 1.0815 0.9129
0.8642 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.65489400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27638926
PAW double counting = 5636.61491950 -5575.11763502
entropy T*S EENTRO = 0.02183188
eigenvalues EBANDS = -562.42936417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30326711 eV
energy without entropy = -90.32509899 energy(sigma->0) = -90.31054441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.1982940E-03 (-0.2975556E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0348540 magnetization
Broyden mixing:
rms(total) = 0.65646E-03 rms(broyden)= 0.65590E-03
rms(prec ) = 0.89533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
7.3246 3.8450 2.7080 2.3254 1.6339 1.0755 1.0755 1.0239 1.0239 0.9328
0.9799 0.9799 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.66164415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27684132
PAW double counting = 5637.64096815 -5576.14403080
entropy T*S EENTRO = 0.02179005
eigenvalues EBANDS = -562.42287543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30346541 eV
energy without entropy = -90.32525546 energy(sigma->0) = -90.31072876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8846801E-04 (-0.1320293E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0347403 magnetization
Broyden mixing:
rms(total) = 0.35453E-03 rms(broyden)= 0.35434E-03
rms(prec ) = 0.47994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.6170 4.2738 2.7693 2.4785 1.7095 0.9042 0.9042 1.1233 1.1233 1.2542
1.1461 1.1461 0.9813 0.9480 0.8148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.66181549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27743684
PAW double counting = 5637.97056417 -5576.47399511
entropy T*S EENTRO = 0.02178408
eigenvalues EBANDS = -562.42301380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30355387 eV
energy without entropy = -90.32533795 energy(sigma->0) = -90.31081523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3517376E-04 (-0.7505944E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0347307 magnetization
Broyden mixing:
rms(total) = 0.28860E-03 rms(broyden)= 0.28840E-03
rms(prec ) = 0.37370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
7.7511 4.3742 2.5617 2.5285 1.8533 1.5194 1.1208 1.1208 0.9148 0.9148
1.0820 1.0820 0.9286 0.9286 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.64994359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27702105
PAW double counting = 5637.77000690 -5576.27364168
entropy T*S EENTRO = 0.02178454
eigenvalues EBANDS = -562.43430172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30358905 eV
energy without entropy = -90.32537359 energy(sigma->0) = -90.31085056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6573765E-05 (-0.1310772E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0347307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.35033425
-Hartree energ DENC = -2928.65021080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27707539
PAW double counting = 5637.73052014 -5576.23424020
entropy T*S EENTRO = 0.02178749
eigenvalues EBANDS = -562.43401308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30359562 eV
energy without entropy = -90.32538311 energy(sigma->0) = -90.31085812
--------------------------------------------------------------------------------------------------------
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 -79.6963 2 -79.7862 3 -79.6110 4 -79.4421 5 -93.1621
6 -93.2078 7 -92.9033 8 -92.9393 9 -39.6700 10 -39.6401
11 -39.6956 12 -39.7085 13 -39.4809 14 -39.4965 15 -40.0008
16 -39.8882 17 -39.8020 18 -43.7285
E-fermi : -5.7564 XC(G=0): -2.6336 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9224 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.053 0.033 -0.009 -0.067 -0.041 0.011
-0.042 0.053 -10.263 0.009 -0.050 12.679 -0.012 0.067
-0.026 0.033 0.009 -10.243 0.047 -0.012 12.653 -0.062
0.007 -0.009 -0.050 0.047 -10.349 0.067 -0.062 12.795
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total augmentation occupancy for first ion, spin component: 1
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-0.010 -0.005 0.070 -0.064 0.412 0.020 -0.018 0.077
------------------------ 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 517.73474 1082.22892 -641.61542 -34.83881 -104.85727 -440.07298
Hartree 1213.94329 1480.70766 233.99498 -42.59982 -60.53768 -306.34743
E(xc) -203.97032 -203.21912 -204.31745 0.11520 -0.11935 -0.31159
Local -2314.71236 -3110.26187 -187.77510 85.12053 158.32772 733.55461
n-local 16.47717 16.01493 16.89101 0.67623 -1.49468 -0.36679
augment 7.43078 6.22141 7.96044 -0.62050 0.59219 0.56090
Kinetic 751.53775 717.85233 763.24789 -8.24460 8.63692 12.58556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0258998 -2.9226989 -4.0805947 -0.3917641 0.5478424 -0.3977202
in kB -6.4502054 -4.6826819 -6.5378363 -0.6276755 0.8777407 -0.6372183
external PRESSURE = -5.8902412 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
-----------------------------------------------------------------------------------------------
-.542E+02 0.183E+03 0.816E+02 0.570E+02 -.200E+03 -.921E+02 -.276E+01 0.172E+02 0.106E+02 0.185E-03 -.148E-02 -.739E-03
-.823E+02 -.696E+02 -.145E+02 0.715E+02 0.691E+02 0.311E+02 0.108E+02 0.428E+00 -.167E+02 0.747E-06 0.360E-03 -.215E-04
0.858E+02 0.679E+02 -.141E+03 -.876E+02 -.716E+02 0.153E+03 0.185E+01 0.345E+01 -.114E+02 -.302E-03 -.489E-04 0.117E-02
0.166E+03 -.983E+02 0.964E+02 -.201E+03 0.852E+02 -.109E+03 0.348E+02 0.131E+02 0.132E+02 -.458E-03 -.742E-04 -.171E-03
0.876E+02 0.157E+03 -.799E+01 -.898E+02 -.159E+03 0.766E+01 0.230E+01 0.247E+01 0.285E+00 0.353E-03 0.358E-03 0.346E-03
-.163E+03 0.638E+02 0.530E+02 0.166E+03 -.638E+02 -.542E+02 -.316E+01 -.480E-01 0.119E+01 -.205E-03 -.110E-02 -.145E-03
0.476E+02 -.790E+02 -.146E+03 -.479E+02 0.819E+02 0.148E+03 0.261E+00 -.259E+01 -.274E+01 -.112E-03 -.440E-03 -.126E-03
-.496E+02 -.146E+03 0.631E+02 0.499E+02 0.149E+03 -.639E+02 -.698E-01 -.236E+01 0.880E+00 -.865E-04 0.839E-03 -.305E-03
0.422E+01 0.408E+02 -.314E+02 -.401E+01 -.430E+02 0.334E+02 -.262E+00 0.232E+01 -.206E+01 0.280E-04 -.106E-03 0.163E-03
0.373E+02 0.240E+02 0.313E+02 -.394E+02 -.246E+02 -.334E+02 0.217E+01 0.565E+00 0.221E+01 0.198E-04 -.399E-05 -.396E-04
-.262E+02 0.106E+02 0.473E+02 0.271E+02 -.109E+02 -.501E+02 -.917E+00 0.164E+00 0.299E+01 0.109E-04 -.995E-04 -.130E-03
-.427E+02 0.160E+02 -.243E+02 0.449E+02 -.167E+02 0.262E+02 -.226E+01 0.639E+00 -.206E+01 0.716E-04 -.421E-04 0.775E-04
0.364E+02 -.772E+01 -.399E+02 -.389E+02 0.780E+01 0.420E+02 0.250E+01 -.337E-02 -.203E+01 -.364E-04 -.423E-04 0.757E-04
-.215E+02 -.297E+02 -.383E+02 0.237E+02 0.310E+02 0.394E+02 -.249E+01 -.153E+01 -.993E+00 -.177E-05 0.765E-04 0.867E-04
0.494E+01 -.381E+02 -.155E+02 -.667E+01 0.398E+02 0.173E+02 0.182E+01 -.145E+01 -.198E+01 -.919E-04 0.163E-03 0.546E-04
0.277E+01 -.178E+02 0.440E+02 -.373E+01 0.180E+02 -.469E+02 0.860E+00 -.347E+00 0.295E+01 -.140E-04 0.876E-04 -.603E-04
-.365E+02 -.248E+02 0.399E+01 0.392E+02 0.258E+02 -.375E+01 -.288E+01 -.106E+01 -.140E+00 -.311E-04 0.233E-04 -.542E-04
-.347E+02 -.769E+02 0.412E+02 0.396E+02 0.825E+02 -.442E+02 -.509E+01 -.565E+01 0.291E+01 -.196E-03 -.207E-03 0.149E-03
-----------------------------------------------------------------------------------------------
-.375E+02 -.252E+02 0.283E+01 -.568E-13 -.142E-13 -.711E-13 0.375E+02 0.252E+02 -.282E+01 -.865E-03 -.173E-02 0.330E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73234 2.40171 4.87530 0.035264 0.154801 0.109724
5.51423 4.97671 4.93987 0.033520 -0.124040 -0.074335
2.85450 3.63208 6.42595 0.109762 -0.238665 0.008793
1.99501 5.93422 5.21737 0.200820 -0.070492 0.339292
3.27249 2.25948 5.63957 0.069761 0.060843 -0.043711
6.00047 3.43063 4.66490 -0.025938 -0.091068 -0.074014
2.48861 5.21498 6.64639 -0.035128 0.225673 -0.308801
5.59173 6.52530 4.39640 0.222849 0.191891 0.080087
3.39410 1.14223 6.63359 -0.051920 0.181956 -0.117941
2.24417 1.97752 4.59401 0.066756 -0.051652 0.065493
6.44713 3.34630 3.24057 0.033657 -0.139431 0.119443
7.08477 3.11443 5.64942 -0.130404 -0.043754 -0.155440
1.34301 5.22304 7.58561 -0.019376 0.076009 0.043491
3.69305 5.96377 7.13809 -0.193564 -0.176255 0.073822
4.66771 7.24906 5.32437 0.081430 0.232672 -0.186848
5.15686 6.68109 2.97399 -0.105808 -0.103924 0.051904
6.99693 7.04934 4.47570 -0.183083 -0.003329 0.103130
2.62374 6.60328 4.88948 -0.108599 -0.081238 -0.034090
-----------------------------------------------------------------------------------
total drift: -0.012970 -0.009594 0.017660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3035956212 eV
energy without entropy= -90.3253831080 energy(sigma->0) = -90.31085812
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.966 0.005 4.208
2 1.236 2.975 0.005 4.215
3 1.232 2.985 0.004 4.221
4 1.248 2.931 0.011 4.189
5 0.669 0.946 0.303 1.919
6 0.671 0.951 0.303 1.925
7 0.673 0.953 0.293 1.919
8 0.687 0.978 0.205 1.870
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.151
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.70 1.13 25.99
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.955
User time (sec): 158.215
System time (sec): 0.740
Elapsed time (sec): 159.074
Maximum memory used (kb): 888124.
Average memory used (kb): N/A
Minor page faults: 119047
Major page faults: 0
Voluntary context switches: 2352