./iterations/neb0_image06_iter256_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 08:27:14
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 0.241 0.493- 6 1.64 5 1.64
2 0.578 0.486 0.503- 6 1.63 8 1.64
3 0.277 0.354 0.640- 7 1.63 5 1.64
4 0.329 0.579 0.506- 7 1.67 8 1.75
5 0.327 0.218 0.563- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.608 0.330 0.467- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.281 0.516 0.653- 13 1.48 14 1.49 3 1.63 4 1.67
8 0.491 0.615 0.452- 16 1.48 17 1.52 2 1.64 4 1.75
9 0.338 0.111 0.666- 5 1.49
10 0.230 0.182 0.455- 5 1.50
11 0.645 0.323 0.323- 6 1.49
12 0.715 0.281 0.555- 6 1.48
13 0.147 0.552 0.706- 7 1.48
14 0.383 0.571 0.746- 7 1.49
15 0.390 0.803 0.517-
16 0.475 0.627 0.305- 8 1.48
17 0.595 0.721 0.486- 8 1.52
18 0.327 0.762 0.494-
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)
0.473320130 0.240677240 0.493195820
0.578149410 0.485945160 0.503463890
0.276864290 0.353832620 0.640306310
0.328818140 0.579194250 0.505992000
0.326704200 0.217900970 0.563069450
0.607976030 0.329883090 0.466550530
0.280839790 0.516371090 0.652958500
0.490884830 0.615279920 0.452199580
0.338341010 0.111269900 0.666217070
0.229915440 0.182199680 0.454781760
0.645331340 0.323409160 0.322769840
0.715050240 0.280868520 0.555450860
0.147037030 0.552048100 0.705848120
0.383256790 0.570697090 0.745837260
0.390371250 0.802917170 0.517226240
0.475372240 0.627331520 0.305428760
0.594802660 0.721130390 0.486068020
0.327051180 0.761562180 0.493694260
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)
0.47332013 0.24067724 0.49319582
0.57814941 0.48594516 0.50346389
0.27686429 0.35383262 0.64030631
0.32881814 0.57919425 0.50599200
0.32670420 0.21790097 0.56306945
0.60797603 0.32988309 0.46655053
0.28083979 0.51637109 0.65295850
0.49088483 0.61527992 0.45219958
0.33834101 0.11126990 0.66621707
0.22991544 0.18219968 0.45478176
0.64533134 0.32340916 0.32276984
0.71505024 0.28086852 0.55545086
0.14703703 0.55204810 0.70584812
0.38325679 0.57069709 0.74583726
0.39037125 0.80291717 0.51722624
0.47537224 0.62733152 0.30542876
0.59480266 0.72113039 0.48606802
0.32705118 0.76156218 0.49369426
position of ions in cartesian coordinates (Angst):
4.73320130 2.40677240 4.93195820
5.78149410 4.85945160 5.03463890
2.76864290 3.53832620 6.40306310
3.28818140 5.79194250 5.05992000
3.26704200 2.17900970 5.63069450
6.07976030 3.29883090 4.66550530
2.80839790 5.16371090 6.52958500
4.90884830 6.15279920 4.52199580
3.38341010 1.11269900 6.66217070
2.29915440 1.82199680 4.54781760
6.45331340 3.23409160 3.22769840
7.15050240 2.80868520 5.55450860
1.47037030 5.52048100 7.05848120
3.83256790 5.70697090 7.45837260
3.90371250 8.02917170 5.17226240
4.75372240 6.27331520 3.05428760
5.94802660 7.21130390 4.86068020
3.27051180 7.61562180 4.93694260
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3739415E+03 (-0.1431867E+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 = 1169.16180692
-Hartree energ DENC = -2961.22685607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52955035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00308136
eigenvalues EBANDS = -267.24472247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.94151536 eV
energy without entropy = 373.94459672 energy(sigma->0) = 373.94254248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3688151E+03 (-0.3563046E+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 = 1169.16180692
-Hartree energ DENC = -2961.22685607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52955035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330586
eigenvalues EBANDS = -636.06621414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.12641092 eV
energy without entropy = 5.12310506 energy(sigma->0) = 5.12530896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001886E+03 (-0.9980300E+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 = 1169.16180692
-Hartree energ DENC = -2961.22685607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52955035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02047104
eigenvalues EBANDS = -736.27193456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.06214433 eV
energy without entropy = -95.08261537 energy(sigma->0) = -95.06896801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4770279E+01 (-0.4755468E+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 = 1169.16180692
-Hartree energ DENC = -2961.22685607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52955035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02938064
eigenvalues EBANDS = -741.05112288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83242305 eV
energy without entropy = -99.86180369 energy(sigma->0) = -99.84221660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1001938E+00 (-0.1001484E+00)
number of electron 49.9999936 magnetization
augmentation part 2.6857188 magnetization
Broyden mixing:
rms(total) = 0.22470E+01 rms(broyden)= 0.22461E+01
rms(prec ) = 0.27494E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -2961.22685607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52955035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02909054
eigenvalues EBANDS = -741.15102657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93261684 eV
energy without entropy = -99.96170738 energy(sigma->0) = -99.94231368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8547460E+01 (-0.3008559E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1194565 magnetization
Broyden mixing:
rms(total) = 0.11752E+01 rms(broyden)= 0.11748E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3062.65895413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20467327
PAW double counting = 3126.29638797 -3064.64696233
entropy T*S EENTRO = 0.01729623
eigenvalues EBANDS = -636.39455565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38515653 eV
energy without entropy = -91.40245276 energy(sigma->0) = -91.39092194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8187320E+00 (-0.1753378E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0282254 magnetization
Broyden mixing:
rms(total) = 0.48025E+00 rms(broyden)= 0.48018E+00
rms(prec ) = 0.58551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1227 1.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3089.29779021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29517510
PAW double counting = 4801.04429028 -4739.51189921
entropy T*S EENTRO = 0.01495641
eigenvalues EBANDS = -610.90811507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56642457 eV
energy without entropy = -90.58138099 energy(sigma->0) = -90.57141004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3737148E+00 (-0.5475333E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0511207 magnetization
Broyden mixing:
rms(total) = 0.16971E+00 rms(broyden)= 0.16970E+00
rms(prec ) = 0.23140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.1815 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3104.65864723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50380668
PAW double counting = 5515.08738774 -5453.54702101
entropy T*S EENTRO = 0.01346907
eigenvalues EBANDS = -596.38866312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19270976 eV
energy without entropy = -90.20617882 energy(sigma->0) = -90.19719945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9192888E-01 (-0.1315734E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0518018 magnetization
Broyden mixing:
rms(total) = 0.43344E-01 rms(broyden)= 0.43324E-01
rms(prec ) = 0.87717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
2.3665 1.0852 1.0852 1.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3121.28785415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51770306
PAW double counting = 5813.69028270 -5752.20504758
entropy T*S EENTRO = 0.01352376
eigenvalues EBANDS = -580.62634680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10078088 eV
energy without entropy = -90.11430465 energy(sigma->0) = -90.10528880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9782121E-02 (-0.3308743E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0437502 magnetization
Broyden mixing:
rms(total) = 0.28496E-01 rms(broyden)= 0.28487E-01
rms(prec ) = 0.55752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
2.5061 2.5061 0.9700 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3129.64719725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84490634
PAW double counting = 5830.67548171 -5769.20060748
entropy T*S EENTRO = 0.01369920
eigenvalues EBANDS = -572.57423938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09099876 eV
energy without entropy = -90.10469796 energy(sigma->0) = -90.09556516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4001807E-02 (-0.1176270E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0504308 magnetization
Broyden mixing:
rms(total) = 0.17855E-01 rms(broyden)= 0.17846E-01
rms(prec ) = 0.33496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.6370 2.0857 1.0500 1.1867 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3132.90613339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83321557
PAW double counting = 5751.45351533 -5689.93569448
entropy T*S EENTRO = 0.01366557
eigenvalues EBANDS = -569.35052729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09500057 eV
energy without entropy = -90.10866614 energy(sigma->0) = -90.09955576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1389033E-02 (-0.4062827E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0460276 magnetization
Broyden mixing:
rms(total) = 0.93288E-02 rms(broyden)= 0.93233E-02
rms(prec ) = 0.22468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
3.0577 2.4851 1.5517 0.9383 1.1864 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3135.28364644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93484137
PAW double counting = 5779.32696489 -5717.81854566
entropy T*S EENTRO = 0.01378685
eigenvalues EBANDS = -567.06674873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09638960 eV
energy without entropy = -90.11017645 energy(sigma->0) = -90.10098522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4454513E-02 (-0.3120069E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0479828 magnetization
Broyden mixing:
rms(total) = 0.90219E-02 rms(broyden)= 0.90176E-02
rms(prec ) = 0.14564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
3.3690 2.3135 2.3135 1.1294 1.1294 0.9369 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3137.02224847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92492806
PAW double counting = 5758.93110655 -5697.40501398
entropy T*S EENTRO = 0.01383161
eigenvalues EBANDS = -565.34040600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10084411 eV
energy without entropy = -90.11467572 energy(sigma->0) = -90.10545465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1944991E-02 (-0.5350958E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0472721 magnetization
Broyden mixing:
rms(total) = 0.39287E-02 rms(broyden)= 0.39276E-02
rms(prec ) = 0.81386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
4.7429 2.6441 2.1580 0.9392 1.0625 1.1091 1.1091 1.1248 1.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3137.80508621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94452283
PAW double counting = 5765.67110893 -5704.14766544
entropy T*S EENTRO = 0.01378565
eigenvalues EBANDS = -564.57641299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10278910 eV
energy without entropy = -90.11657475 energy(sigma->0) = -90.10738432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3176059E-02 (-0.7643375E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0466295 magnetization
Broyden mixing:
rms(total) = 0.38810E-02 rms(broyden)= 0.38776E-02
rms(prec ) = 0.59462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
5.8349 2.7498 2.3494 1.6703 1.0417 1.0417 0.9312 0.9312 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.35826108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94742953
PAW double counting = 5768.72132898 -5707.19972885
entropy T*S EENTRO = 0.01377432
eigenvalues EBANDS = -564.02746619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10596516 eV
energy without entropy = -90.11973949 energy(sigma->0) = -90.11055660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.1774490E-02 (-0.2440435E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0463974 magnetization
Broyden mixing:
rms(total) = 0.20575E-02 rms(broyden)= 0.20567E-02
rms(prec ) = 0.31002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9711
6.6127 3.0297 2.5992 1.9494 1.0906 1.0906 1.1199 1.1199 1.1974 0.8977
0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.51456381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94773714
PAW double counting = 5771.78929842 -5710.26884967
entropy T*S EENTRO = 0.01380729
eigenvalues EBANDS = -563.87212715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10773965 eV
energy without entropy = -90.12154695 energy(sigma->0) = -90.11234208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9636586E-03 (-0.1931853E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0469497 magnetization
Broyden mixing:
rms(total) = 0.15975E-02 rms(broyden)= 0.15961E-02
rms(prec ) = 0.21147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.1782 3.5588 2.5578 2.1481 1.5237 1.0508 1.0508 1.1104 1.1104 0.9095
0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.42430327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93983285
PAW double counting = 5769.37385284 -5707.85255983
entropy T*S EENTRO = 0.01380759
eigenvalues EBANDS = -563.95629161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10870331 eV
energy without entropy = -90.12251091 energy(sigma->0) = -90.11330584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2819223E-03 (-0.2434697E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0469985 magnetization
Broyden mixing:
rms(total) = 0.10449E-02 rms(broyden)= 0.10448E-02
rms(prec ) = 0.13549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
7.5363 4.0018 2.6573 2.3563 1.6946 1.0994 1.0994 1.1247 1.1247 1.0852
1.0852 0.9241 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.38045475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93757030
PAW double counting = 5768.42661214 -5706.90512729
entropy T*S EENTRO = 0.01380187
eigenvalues EBANDS = -563.99834564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10898523 eV
energy without entropy = -90.12278710 energy(sigma->0) = -90.11358586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1259275E-03 (-0.3944735E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0468591 magnetization
Broyden mixing:
rms(total) = 0.52457E-03 rms(broyden)= 0.52340E-03
rms(prec ) = 0.69560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0542
7.6405 4.2560 2.5756 2.5756 1.7298 1.7298 1.1056 1.1056 1.1206 1.1206
1.0046 1.0046 0.9379 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.38273791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93824563
PAW double counting = 5768.87270755 -5707.35130565
entropy T*S EENTRO = 0.01379391
eigenvalues EBANDS = -563.99677282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10911116 eV
energy without entropy = -90.12290507 energy(sigma->0) = -90.11370913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.4273852E-04 (-0.5813287E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0468603 magnetization
Broyden mixing:
rms(total) = 0.22124E-03 rms(broyden)= 0.22116E-03
rms(prec ) = 0.28596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
7.8870 4.6387 2.8862 2.5546 1.9081 1.1121 1.1121 1.4180 1.1365 1.1365
1.0921 1.0921 0.9218 0.9218 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.37555596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93794971
PAW double counting = 5768.94065238 -5707.41911315
entropy T*S EENTRO = 0.01379879
eigenvalues EBANDS = -564.00384379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10915390 eV
energy without entropy = -90.12295269 energy(sigma->0) = -90.11375350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9852341E-05 (-0.2563170E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0468603 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.16180692
-Hartree energ DENC = -3138.38211608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93838970
PAW double counting = 5768.99566525 -5707.47418928
entropy T*S EENTRO = 0.01379815
eigenvalues EBANDS = -563.99766961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10916375 eV
energy without entropy = -90.12296190 energy(sigma->0) = -90.11376314
--------------------------------------------------------------------------------------------------------
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 -79.6474 2 -79.6560 3 -79.6992 4 -79.4615 5 -93.1261
6 -93.0445 7 -93.1059 8 -93.4214 9 -39.6265 10 -39.6193
11 -39.6541 12 -39.6967 13 -39.8239 14 -39.5750 15 -40.5432
16 -39.7557 17 -39.6680 18 -40.9038
E-fermi : -5.6595 XC(G=0): -2.5577 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2891 2.00000
2 -23.8054 2.00000
3 -23.6086 2.00000
4 -23.0826 2.00000
5 -14.2038 2.00000
6 -13.1125 2.00000
7 -12.8952 2.00000
8 -11.1562 2.00000
9 -10.6282 2.00000
10 -9.9560 2.00000
11 -9.6296 2.00000
12 -9.2990 2.00000
13 -9.1869 2.00000
14 -8.8127 2.00000
15 -8.6296 2.00000
16 -8.3757 2.00000
17 -8.0663 2.00000
18 -7.5338 2.00000
19 -7.3405 2.00000
20 -7.0641 2.00000
21 -6.8812 2.00000
22 -6.2910 2.00008
23 -6.1907 2.00112
24 -6.1274 2.00460
25 -5.8164 1.97203
26 -0.0579 0.00000
27 0.2353 0.00000
28 0.4267 0.00000
29 0.5339 0.00000
30 0.7008 0.00000
31 1.1006 0.00000
32 1.3911 0.00000
33 1.4911 0.00000
34 1.6123 0.00000
35 1.6541 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2896 2.00000
2 -23.8058 2.00000
3 -23.6091 2.00000
4 -23.0830 2.00000
5 -14.2040 2.00000
6 -13.1127 2.00000
7 -12.8956 2.00000
8 -11.1565 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.756 20.560 0.040 0.026 -0.006 -0.050 -0.032 0.008
-0.031 0.040 -10.241 0.012 -0.052 12.649 -0.016 0.069
-0.020 0.026 0.012 -10.228 0.049 -0.016 12.631 -0.066
0.005 -0.006 -0.052 0.049 -10.346 0.069 -0.066 12.789
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0.025 -0.032 -0.016 12.631 -0.066 0.022 -15.517 0.088
-0.006 0.008 0.069 -0.066 12.789 -0.093 0.088 -15.729
total augmentation occupancy for first ion, spin component: 1
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0.113 0.101 2.283 -0.031 0.107 0.286 -0.018 0.071
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-0.008 -0.004 0.071 -0.066 0.430 0.020 -0.018 0.082
------------------------ 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 516.18382 1274.06459 -621.08877 -18.99539 -78.65306 -550.05814
Hartree 1141.75068 1711.39062 285.24129 -23.28652 -58.06489 -363.08185
E(xc) -204.24636 -203.78914 -205.04107 0.00077 0.02907 -0.42888
Local -2230.43835 -3544.33762 -258.87336 42.86838 137.72173 899.02453
n-local 15.59580 14.11779 15.39170 1.54450 -1.14742 0.10166
augment 7.14016 7.02424 7.97816 -0.22998 0.08199 0.45818
Kinetic 740.09645 736.42189 765.67705 -4.60714 0.38389 15.26515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3847467 2.4254285 -3.1819559 -2.7053802 0.3513187 1.2806568
in kB -10.2294964 3.8859665 -5.0980576 -4.3344988 0.5628748 2.0518393
external PRESSURE = -3.8138625 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
-----------------------------------------------------------------------------------------------
-.521E+02 0.186E+03 0.747E+02 0.541E+02 -.199E+03 -.830E+02 -.211E+01 0.125E+02 0.817E+01 -.109E-03 -.533E-03 -.630E-04
-.193E+03 -.694E+02 -.315E+02 0.205E+03 0.760E+02 0.487E+02 -.117E+02 -.661E+01 -.172E+02 0.278E-03 0.235E-03 0.422E-03
0.151E+03 0.745E+02 -.147E+03 -.162E+03 -.804E+02 0.159E+03 0.109E+02 0.564E+01 -.121E+02 -.219E-03 -.167E-03 0.633E-03
0.146E+03 -.118E+03 0.962E+02 -.161E+03 0.123E+03 -.115E+03 0.163E+02 -.482E+01 0.190E+02 0.346E-03 0.375E-04 0.137E-03
0.955E+02 0.163E+03 -.635E+01 -.969E+02 -.165E+03 0.643E+01 0.146E+01 0.266E+01 -.143E+00 -.697E-04 -.170E-04 0.258E-03
-.171E+03 0.795E+02 0.644E+02 0.174E+03 -.796E+02 -.653E+02 -.266E+01 -.968E-01 0.754E+00 -.521E-04 0.406E-03 0.883E-04
0.929E+02 -.922E+02 -.146E+03 -.921E+02 0.939E+02 0.150E+03 -.296E+00 -.153E+01 -.344E+01 0.624E-05 -.286E-03 0.422E-03
-.529E+02 -.154E+03 0.893E+02 0.588E+02 0.154E+03 -.947E+02 -.635E+01 0.124E+00 0.544E+01 0.423E-03 -.106E-03 0.578E-04
0.509E+01 0.403E+02 -.334E+02 -.486E+01 -.426E+02 0.355E+02 -.255E+00 0.226E+01 -.222E+01 -.582E-05 -.134E-03 0.796E-04
0.373E+02 0.247E+02 0.321E+02 -.392E+02 -.254E+02 -.342E+02 0.202E+01 0.749E+00 0.228E+01 -.280E-04 -.701E-04 -.437E-04
-.264E+02 0.109E+02 0.491E+02 0.272E+02 -.111E+02 -.523E+02 -.802E+00 0.114E+00 0.307E+01 0.558E-04 -.132E-04 -.142E-03
-.448E+02 0.212E+02 -.214E+02 0.473E+02 -.223E+02 0.234E+02 -.235E+01 0.108E+01 -.197E+01 0.831E-04 -.477E-05 0.787E-04
0.445E+02 -.185E+02 -.273E+02 -.475E+02 0.195E+02 0.281E+02 0.289E+01 -.704E+00 -.125E+01 -.545E-04 0.746E-05 0.154E-03
-.169E+02 -.236E+02 -.502E+02 0.191E+02 0.246E+02 0.524E+02 -.217E+01 -.120E+01 -.195E+01 0.372E-04 0.654E-04 0.126E-03
-.106E+02 -.407E+02 -.735E+01 0.133E+02 0.436E+02 0.844E+01 -.346E+01 -.249E+01 -.147E+01 0.722E-04 0.145E-03 0.402E-04
-.252E+01 -.175E+02 0.541E+02 0.205E+01 0.177E+02 -.574E+02 0.303E+00 -.296E+00 0.319E+01 0.633E-04 0.813E-04 -.141E-03
-.350E+02 -.396E+02 -.124E+01 0.363E+02 0.416E+02 0.220E+01 -.218E+01 -.195E+01 -.540E+00 -.259E-04 0.851E-04 -.289E-04
0.302E+02 -.331E+02 0.111E+02 -.332E+02 0.320E+02 -.121E+02 0.385E+01 0.236E+01 0.126E+01 0.266E-04 0.122E-03 0.167E-04
-----------------------------------------------------------------------------------------------
-.337E+01 -.784E+01 -.887E+00 -.639E-13 -.114E-12 0.103E-12 0.335E+01 0.784E+01 0.885E+00 0.828E-03 -.147E-03 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73320 2.40677 4.93196 -0.058728 -0.223790 -0.104748
5.78149 4.85945 5.03464 0.145737 -0.037098 -0.008590
2.76864 3.53833 6.40306 -0.016662 -0.296017 0.158696
3.28818 5.79194 5.05992 0.917853 -0.398751 -0.047195
3.26704 2.17901 5.63069 0.072992 -0.025838 -0.059746
6.07976 3.29883 4.66551 -0.116522 -0.217287 -0.074918
2.80840 5.16371 6.52958 0.498072 0.133322 -0.220475
4.90885 6.15280 4.52200 -0.513275 -0.381105 0.084607
3.38341 1.11270 6.66217 -0.022714 -0.025155 -0.049255
2.29915 1.82200 4.54782 0.056492 0.041845 0.137596
6.45331 3.23409 3.22770 -0.008079 -0.141014 -0.041555
7.15050 2.80869 5.55451 0.174970 -0.043583 0.083453
1.47037 5.52048 7.05848 -0.139952 0.267404 -0.377519
3.83257 5.70697 7.45837 0.088799 -0.249461 0.318346
3.90371 8.02917 5.17226 -0.802604 0.428058 -0.383330
4.75372 6.27332 3.05429 -0.173096 -0.119923 -0.124204
5.94803 7.21130 4.86068 -0.895628 0.040973 0.418927
3.27051 7.61562 4.93694 0.792344 1.247418 0.289909
-----------------------------------------------------------------------------------
total drift: -0.011421 -0.004424 0.000420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1091637520 eV
energy without entropy= -90.1229619024 energy(sigma->0) = -90.11376314
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.005 4.221
2 1.240 2.977 0.006 4.222
3 1.235 2.982 0.005 4.222
4 1.247 2.923 0.006 4.177
5 0.671 0.952 0.308 1.932
6 0.675 0.969 0.316 1.960
7 0.673 0.960 0.302 1.935
8 0.670 0.912 0.270 1.851
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.16 15.67 1.22 26.05
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): 155.396
User time (sec): 154.545
System time (sec): 0.852
Elapsed time (sec): 155.577
Maximum memory used (kb): 884280.
Average memory used (kb): N/A
Minor page faults: 164649
Major page faults: 0
Voluntary context switches: 2271