iterations/neb0_image09_iter137_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 02:52:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.564 0.453 0.400- 8 1.64 6 1.65
3 0.326 0.352 0.678- 7 1.65 5 1.65
4 0.372 0.581 0.541- 8 1.64 7 1.64
5 0.335 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.298 0.514 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.338 0.099 0.675- 5 1.48
10 0.218 0.211 0.492- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.306 0.556- 6 1.49
13 0.152 0.540 0.657- 7 1.49
14 0.353 0.572 0.797- 7 1.49
15 0.322 0.890 0.419- 18 0.74
16 0.474 0.677 0.331- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.299 0.854 0.479- 15 0.74
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)
0.472183680 0.215308590 0.494328880
0.564121550 0.452608510 0.400113250
0.326127390 0.351609230 0.677612810
0.371896850 0.581166340 0.541142340
0.334500640 0.216040850 0.584291410
0.604076210 0.299219610 0.444353790
0.298035660 0.513815060 0.671522800
0.508635190 0.598397680 0.451775020
0.337814520 0.098886350 0.675129490
0.217748480 0.211410460 0.491770840
0.659119470 0.230063970 0.325422680
0.702719050 0.306023110 0.555767180
0.152414970 0.539849410 0.656686880
0.353167430 0.572352130 0.796533360
0.321521420 0.889877660 0.418646710
0.474055000 0.677457900 0.331366170
0.612872890 0.664767040 0.535535560
0.299075720 0.853664060 0.479058750
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)
0.47218368 0.21530859 0.49432888
0.56412155 0.45260851 0.40011325
0.32612739 0.35160923 0.67761281
0.37189685 0.58116634 0.54114234
0.33450064 0.21604085 0.58429141
0.60407621 0.29921961 0.44435379
0.29803566 0.51381506 0.67152280
0.50863519 0.59839768 0.45177502
0.33781452 0.09888635 0.67512949
0.21774848 0.21141046 0.49177084
0.65911947 0.23006397 0.32542268
0.70271905 0.30602311 0.55576718
0.15241497 0.53984941 0.65668688
0.35316743 0.57235213 0.79653336
0.32152142 0.88987766 0.41864671
0.47405500 0.67745790 0.33136617
0.61287289 0.66476704 0.53553556
0.29907572 0.85366406 0.47905875
position of ions in cartesian coordinates (Angst):
4.72183680 2.15308590 4.94328880
5.64121550 4.52608510 4.00113250
3.26127390 3.51609230 6.77612810
3.71896850 5.81166340 5.41142340
3.34500640 2.16040850 5.84291410
6.04076210 2.99219610 4.44353790
2.98035660 5.13815060 6.71522800
5.08635190 5.98397680 4.51775020
3.37814520 0.98886350 6.75129490
2.17748480 2.11410460 4.91770840
6.59119470 2.30063970 3.25422680
7.02719050 3.06023110 5.55767180
1.52414970 5.39849410 6.56686880
3.53167430 5.72352130 7.96533360
3.21521420 8.89877660 4.18646710
4.74055000 6.77457900 3.31366170
6.12872890 6.64767040 5.35535560
2.99075720 8.53664060 4.79058750
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744962E+03 (-0.1428287E+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 = 1073.12574785
-Hartree energ DENC = -2864.34408660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07934958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01980088
eigenvalues EBANDS = -267.10941143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.49621826 eV
energy without entropy = 374.47641738 energy(sigma->0) = 374.48961797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720783E+03 (-0.3598382E+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 = 1073.12574785
-Hartree energ DENC = -2864.34408660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07934958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00393868
eigenvalues EBANDS = -639.17184715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.41792035 eV
energy without entropy = 2.41398167 energy(sigma->0) = 2.41660745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9934838E+02 (-0.9901272E+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 = 1073.12574785
-Hartree energ DENC = -2864.34408660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07934958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446764
eigenvalues EBANDS = -738.53075451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.93045805 eV
energy without entropy = -96.94492569 energy(sigma->0) = -96.93528060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4342426E+01 (-0.4333303E+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 = 1073.12574785
-Hartree energ DENC = -2864.34408660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07934958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840386
eigenvalues EBANDS = -742.87711705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27288437 eV
energy without entropy = -101.29128823 energy(sigma->0) = -101.27901899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8443718E-01 (-0.8439656E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6996451 magnetization
Broyden mixing:
rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -2864.34408660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07934958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806699
eigenvalues EBANDS = -742.96121736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35732155 eV
energy without entropy = -101.37538854 energy(sigma->0) = -101.36334388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8674619E+01 (-0.3092695E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1303143 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -2966.33410523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92294671
PAW double counting = 3155.60269195 -3093.99353320
entropy T*S EENTRO = 0.01719288
eigenvalues EBANDS = -637.65879514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68270298 eV
energy without entropy = -92.69989587 energy(sigma->0) = -92.68843394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8764784E+00 (-0.1715114E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0450584 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.58388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1102 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -2992.67771186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10600166
PAW double counting = 4871.01212153 -4809.52663672
entropy T*S EENTRO = 0.01522904
eigenvalues EBANDS = -612.49612732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80622462 eV
energy without entropy = -91.82145366 energy(sigma->0) = -91.81130097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3787401E+00 (-0.5448606E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0634283 magnetization
Broyden mixing:
rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00
rms(prec ) = 0.22172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1957 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3008.43584409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41968102
PAW double counting = 5642.79496808 -5581.32242228
entropy T*S EENTRO = 0.01403771
eigenvalues EBANDS = -597.65880405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42748456 eV
energy without entropy = -91.44152227 energy(sigma->0) = -91.43216380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8154802E-01 (-0.1321917E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0659438 magnetization
Broyden mixing:
rms(total) = 0.42506E-01 rms(broyden)= 0.42485E-01
rms(prec ) = 0.85716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
2.4375 1.0975 1.0975 1.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3024.16582895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42079934
PAW double counting = 5943.50099391 -5882.08029998
entropy T*S EENTRO = 0.01398493
eigenvalues EBANDS = -582.79648483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34593654 eV
energy without entropy = -91.35992147 energy(sigma->0) = -91.35059819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8510737E-02 (-0.4630247E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0550656 magnetization
Broyden mixing:
rms(total) = 0.30480E-01 rms(broyden)= 0.30468E-01
rms(prec ) = 0.53404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
2.4717 2.4717 0.9480 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3034.16517524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81141133
PAW double counting = 5955.06739135 -5893.66228535
entropy T*S EENTRO = 0.01431182
eigenvalues EBANDS = -573.16397875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33742581 eV
energy without entropy = -91.35173763 energy(sigma->0) = -91.34219641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4237918E-02 (-0.1262782E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0622072 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13475E-01
rms(prec ) = 0.29576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
2.8092 1.9344 1.9344 0.9507 1.1638 1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3035.28966362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71752655
PAW double counting = 5876.73373297 -5815.28190904
entropy T*S EENTRO = 0.01424619
eigenvalues EBANDS = -571.99649580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34166373 eV
energy without entropy = -91.35590992 energy(sigma->0) = -91.34641246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3080735E-02 (-0.3037562E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0630293 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11781E-01
rms(prec ) = 0.19873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7787
3.5982 2.5643 1.9930 0.9925 1.0035 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3038.32835652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81379702
PAW double counting = 5890.72973754 -5829.27375794
entropy T*S EENTRO = 0.01419925
eigenvalues EBANDS = -569.06126286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34474446 eV
energy without entropy = -91.35894371 energy(sigma->0) = -91.34947754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3803962E-02 (-0.1606788E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0603124 magnetization
Broyden mixing:
rms(total) = 0.42476E-02 rms(broyden)= 0.42438E-02
rms(prec ) = 0.86887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
4.5441 2.5731 2.1492 1.4068 1.1591 1.1591 0.9636 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3039.97404073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83104401
PAW double counting = 5893.10623192 -5831.65199715
entropy T*S EENTRO = 0.01425140
eigenvalues EBANDS = -567.43493691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34854842 eV
energy without entropy = -91.36279982 energy(sigma->0) = -91.35329889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3139674E-02 (-0.5242342E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0598121 magnetization
Broyden mixing:
rms(total) = 0.37242E-02 rms(broyden)= 0.37226E-02
rms(prec ) = 0.58271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
5.4930 2.6661 2.3674 1.5313 0.9206 1.0997 1.0997 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.60293131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83951918
PAW double counting = 5899.65387971 -5838.20080965
entropy T*S EENTRO = 0.01428500
eigenvalues EBANDS = -566.81653007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35168810 eV
energy without entropy = -91.36597310 energy(sigma->0) = -91.35644976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1816100E-02 (-0.1584746E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0594653 magnetization
Broyden mixing:
rms(total) = 0.34074E-02 rms(broyden)= 0.34071E-02
rms(prec ) = 0.46973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
6.3900 2.8737 2.4082 2.0191 1.1924 1.1924 0.9538 0.9538 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.81131472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84284792
PAW double counting = 5900.06289307 -5838.61144533
entropy T*S EENTRO = 0.01426278
eigenvalues EBANDS = -566.61164696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35350420 eV
energy without entropy = -91.36776697 energy(sigma->0) = -91.35825846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1194143E-02 (-0.3490829E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0608763 magnetization
Broyden mixing:
rms(total) = 0.21568E-02 rms(broyden)= 0.21546E-02
rms(prec ) = 0.28775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
6.8931 3.2177 2.5244 1.9914 1.1540 1.1540 1.1910 0.9542 0.9542 1.0863
1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.60894457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82609688
PAW double counting = 5892.11593851 -5830.66119835
entropy T*S EENTRO = 0.01423996
eigenvalues EBANDS = -566.80172982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35469834 eV
energy without entropy = -91.36893830 energy(sigma->0) = -91.35944499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2893842E-03 (-0.7253749E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0606273 magnetization
Broyden mixing:
rms(total) = 0.11548E-02 rms(broyden)= 0.11542E-02
rms(prec ) = 0.15389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0335
7.0937 3.5727 2.6313 2.2582 1.6941 1.1460 1.1460 1.1034 1.1034 0.8940
0.8940 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.64914126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82873261
PAW double counting = 5894.52813271 -5833.07437904
entropy T*S EENTRO = 0.01426660
eigenvalues EBANDS = -566.76349840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35498772 eV
energy without entropy = -91.36925433 energy(sigma->0) = -91.35974326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2502877E-03 (-0.4046545E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0605528 magnetization
Broyden mixing:
rms(total) = 0.10436E-02 rms(broyden)= 0.10434E-02
rms(prec ) = 0.13044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.3270 4.1092 2.6455 2.3659 1.8566 1.1577 1.1577 1.0744 1.0744 0.9096
0.9096 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.60973180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82704886
PAW double counting = 5894.04669255 -5832.59261184
entropy T*S EENTRO = 0.01426723
eigenvalues EBANDS = -566.80180205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35523801 eV
energy without entropy = -91.36950524 energy(sigma->0) = -91.35999375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4681241E-04 (-0.6968118E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0604185 magnetization
Broyden mixing:
rms(total) = 0.48772E-03 rms(broyden)= 0.48758E-03
rms(prec ) = 0.63280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.5235 4.1814 2.6685 2.3981 1.7854 1.0586 1.0586 1.1873 1.1873 1.1251
1.1251 0.9498 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.61778834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82777827
PAW double counting = 5894.64798012 -5833.19418288
entropy T*S EENTRO = 0.01426109
eigenvalues EBANDS = -566.79423212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35528482 eV
energy without entropy = -91.36954591 energy(sigma->0) = -91.36003852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3887860E-04 (-0.1520280E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0604544 magnetization
Broyden mixing:
rms(total) = 0.46866E-03 rms(broyden)= 0.46812E-03
rms(prec ) = 0.59863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.7511 4.5422 2.6614 2.5573 1.7591 1.6419 0.9838 0.9838 1.1459 1.1459
1.0937 1.0937 0.9344 0.9344 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.61339930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82749175
PAW double counting = 5894.59317335 -5833.13935877
entropy T*S EENTRO = 0.01425304
eigenvalues EBANDS = -566.79838281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35532370 eV
energy without entropy = -91.36957674 energy(sigma->0) = -91.36007471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1433863E-04 (-0.3210351E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0604308 magnetization
Broyden mixing:
rms(total) = 0.41328E-03 rms(broyden)= 0.41325E-03
rms(prec ) = 0.52383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.8910 4.6692 2.7556 2.5642 1.8923 1.8923 1.0049 1.0049 1.1412 1.1412
1.0758 1.0758 0.9308 0.9308 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.61707783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82778863
PAW double counting = 5894.99832291 -5833.54464821
entropy T*S EENTRO = 0.01425534
eigenvalues EBANDS = -566.79487792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35533804 eV
energy without entropy = -91.36959338 energy(sigma->0) = -91.36008982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5436759E-05 (-0.1774560E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0604308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.12574785
-Hartree energ DENC = -3040.61879718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82791307
PAW double counting = 5895.23490188 -5833.78130282
entropy T*S EENTRO = 0.01425844
eigenvalues EBANDS = -566.79321591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35534348 eV
energy without entropy = -91.36960192 energy(sigma->0) = -91.36009629
--------------------------------------------------------------------------------------------------------
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 -79.6919 2 -79.7013 3 -79.7352 4 -79.7480 5 -93.1516
6 -93.1265 7 -93.1731 8 -93.1342 9 -39.6920 10 -39.6710
11 -39.7007 12 -39.6341 13 -39.7126 14 -39.7119 15 -40.4819
16 -39.6752 17 -39.6541 18 -40.4886
E-fermi : -5.7249 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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 0.052 0.024 -0.003 -0.065 -0.031 0.004
-0.041 0.052 -10.248 0.013 -0.037 12.659 -0.018 0.050
-0.019 0.024 0.013 -10.254 0.065 -0.018 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.345 0.050 -0.087 12.788
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0.024 -0.031 -0.018 12.667 -0.087 0.024 -15.567 0.117
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.142 0.065 -0.008 0.057 0.026 -0.003
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0.142 0.132 2.263 -0.030 0.074 0.278 -0.019 0.051
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-0.003 -0.002 0.051 -0.088 0.411 0.014 -0.025 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 90.48245 1233.37989 -250.73872 -58.25352 -54.72748 -734.12951
Hartree 796.94758 1686.15477 557.50918 -45.99642 -35.23895 -474.22262
E(xc) -204.63180 -204.05783 -204.74266 -0.00948 -0.11049 -0.66048
Local -1467.73350 -3479.50192 -892.30893 104.64118 85.62897 1182.69423
n-local 15.08178 14.43467 14.88047 -0.20146 0.38557 0.92530
augment 7.62870 6.96305 7.88486 0.02446 0.06685 0.79693
Kinetic 751.79929 732.38801 757.20310 -0.23102 3.76312 24.30962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8924445 -2.7063003 -2.7796323 -0.0262635 -0.2324021 -0.2865268
in kB -4.6342091 -4.3359730 -4.4534639 -0.0420787 -0.3723494 -0.4590668
external PRESSURE = -4.4745486 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.186E+03 0.578E+02 0.360E+02 -.202E+03 -.656E+02 -.104E+01 0.166E+02 0.782E+01 0.178E-04 0.106E-03 0.828E-04
-.121E+03 -.424E+02 0.168E+03 0.124E+03 0.437E+02 -.187E+03 -.297E+01 -.136E+01 0.191E+02 0.142E-03 0.260E-03 -.663E-03
0.753E+02 0.564E+02 -.191E+03 -.714E+02 -.617E+02 0.211E+03 -.397E+01 0.533E+01 -.195E+02 0.146E-04 0.249E-04 0.849E-03
0.919E+02 -.156E+03 0.172E+02 -.104E+03 0.166E+03 -.254E+02 0.125E+02 -.987E+01 0.829E+01 -.583E-05 0.109E-03 0.717E-04
0.114E+03 0.140E+03 -.207E+02 -.116E+03 -.142E+03 0.207E+02 0.258E+01 0.240E+01 -.237E-01 -.489E-03 0.515E-03 0.810E-03
-.167E+03 0.780E+02 0.409E+02 0.170E+03 -.792E+02 -.407E+02 -.337E+01 0.119E+01 -.200E+00 0.266E-03 0.968E-03 -.400E-03
0.109E+03 -.896E+02 -.130E+03 -.111E+03 0.913E+02 0.132E+03 0.175E+01 -.178E+01 -.218E+01 0.182E-03 -.562E-03 0.849E-04
-.788E+02 -.153E+03 0.574E+02 0.804E+02 0.156E+03 -.581E+02 -.154E+01 -.294E+01 0.674E+00 0.120E-03 -.583E-03 -.192E-03
0.858E+01 0.409E+02 -.313E+02 -.850E+01 -.434E+02 0.333E+02 -.781E-01 0.255E+01 -.197E+01 -.606E-04 -.467E-04 0.896E-04
0.456E+02 0.160E+02 0.258E+02 -.481E+02 -.161E+02 -.277E+02 0.247E+01 0.111E+00 0.196E+01 -.833E-04 0.136E-04 0.314E-04
-.297E+02 0.259E+02 0.392E+02 0.309E+02 -.274E+02 -.419E+02 -.120E+01 0.151E+01 0.260E+01 0.605E-04 0.209E-04 -.104E-03
-.458E+02 0.746E+01 -.283E+02 0.479E+02 -.734E+01 0.307E+02 -.209E+01 -.140E+00 -.235E+01 0.696E-04 0.679E-04 0.422E-04
0.512E+02 -.155E+02 -.835E+01 -.543E+02 0.160E+02 0.804E+01 0.312E+01 -.565E+00 0.326E+00 -.307E-04 -.283E-04 0.608E-04
-.541E+01 -.245E+02 -.485E+02 0.659E+01 0.257E+02 0.512E+02 -.119E+01 -.125E+01 -.269E+01 0.149E-04 0.129E-05 0.547E-04
0.332E+01 -.131E+02 0.266E+02 -.163E+01 0.159E+02 -.312E+02 -.158E+01 -.254E+01 0.428E+01 0.456E-04 -.420E-05 0.155E-04
0.212E+01 -.324E+02 0.427E+02 -.286E+01 0.341E+02 -.453E+02 0.767E+00 -.172E+01 0.264E+01 0.337E-04 0.127E-04 -.560E-04
-.395E+02 -.323E+02 -.190E+02 0.417E+02 0.337E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.630E-05 -.888E-05 0.508E-05
0.182E+02 0.268E+00 -.109E+02 -.199E+02 -.303E+01 0.155E+02 0.160E+01 0.258E+01 -.425E+01 0.475E-04 0.403E-05 0.359E-04
-----------------------------------------------------------------------------------------------
-.362E+01 -.871E+01 -.128E+02 0.639E-13 0.782E-13 0.480E-13 0.359E+01 0.869E+01 0.128E+02 0.339E-03 0.871E-03 0.818E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72184 2.15309 4.94329 -0.083150 0.000271 0.024421
5.64122 4.52609 4.00113 0.001006 -0.061858 0.017768
3.26127 3.51609 6.77613 -0.020664 0.031176 -0.027748
3.71897 5.81166 5.41142 -0.044190 -0.029359 0.028383
3.34501 2.16041 5.84291 0.056521 -0.007130 -0.025950
6.04076 2.99220 4.44354 0.008582 0.035832 0.003470
2.98036 5.13815 6.71523 0.009159 -0.023627 -0.004357
5.08635 5.98398 4.51775 0.047349 0.039757 -0.015248
3.37815 0.98886 6.75129 -0.003536 -0.009036 0.031842
2.17748 2.11410 4.91771 0.015119 0.006630 0.002826
6.59119 2.30064 3.25423 0.007845 -0.004787 -0.034383
7.02719 3.06023 5.55767 0.024008 -0.014347 0.019431
1.52415 5.39849 6.56687 -0.009109 -0.014827 0.013762
3.53167 5.72352 7.96533 -0.001049 0.000696 0.014523
3.21521 8.89878 4.18647 0.118395 0.239175 -0.340461
4.74055 6.77458 3.31366 0.021456 0.017377 -0.018809
6.12873 6.64767 5.35536 -0.007012 -0.023313 -0.029304
2.99076 8.53664 4.79059 -0.140731 -0.182631 0.339833
-----------------------------------------------------------------------------------
total drift: -0.030062 -0.021910 0.004581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3553434781 eV
energy without entropy= -91.3696019192 energy(sigma->0) = -91.36009629
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.972 0.005 4.214
3 1.237 2.968 0.005 4.211
4 1.236 2.976 0.005 4.216
5 0.673 0.954 0.303 1.931
6 0.672 0.957 0.307 1.936
7 0.673 0.956 0.305 1.934
8 0.673 0.957 0.306 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.561
User time (sec): 157.789
System time (sec): 0.772
Elapsed time (sec): 158.779
Maximum memory used (kb): 893120.
Average memory used (kb): N/A
Minor page faults: 159394
Major page faults: 0
Voluntary context switches: 4102