./iterations/neb0_image07_iter178_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:47:31
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 0.471 0.240 0.494- 5 1.64 6 1.64
2 0.599 0.464 0.419- 8 1.65 6 1.65
3 0.304 0.348 0.682- 7 1.64 5 1.66
4 0.353 0.543 0.505- 8 1.64 7 1.66
5 0.333 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.617 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.510 0.655- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.495 0.590 0.437- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.346 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.665 0.236 0.328- 6 1.49
12 0.713 0.283 0.563- 6 1.49
13 0.147 0.549 0.657- 7 1.49
14 0.369 0.584 0.757- 7 1.49
15 0.347 0.904 0.498- 18 0.76
16 0.461 0.646 0.304- 8 1.49
17 0.560 0.691 0.526- 8 1.49
18 0.318 0.844 0.534- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471468500 0.239825240 0.494022760
0.599418860 0.464226470 0.419442030
0.304159300 0.348299480 0.682235330
0.353350710 0.543146820 0.505149180
0.332552460 0.221930680 0.579081840
0.616552290 0.303537710 0.451217730
0.290723260 0.509840000 0.654748570
0.495132540 0.590394850 0.437315120
0.345541340 0.100321810 0.662777740
0.222041240 0.212657740 0.478986160
0.664844500 0.236406410 0.327816210
0.712650440 0.283004280 0.563263880
0.147485300 0.549033130 0.656708780
0.368906390 0.584091020 0.757143410
0.347067990 0.904099320 0.497581610
0.461072940 0.645923150 0.303854490
0.559573040 0.691297310 0.526160790
0.317544880 0.844482360 0.533552210
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)
0.47146850 0.23982524 0.49402276
0.59941886 0.46422647 0.41944203
0.30415930 0.34829948 0.68223533
0.35335071 0.54314682 0.50514918
0.33255246 0.22193068 0.57908184
0.61655229 0.30353771 0.45121773
0.29072326 0.50984000 0.65474857
0.49513254 0.59039485 0.43731512
0.34554134 0.10032181 0.66277774
0.22204124 0.21265774 0.47898616
0.66484450 0.23640641 0.32781621
0.71265044 0.28300428 0.56326388
0.14748530 0.54903313 0.65670878
0.36890639 0.58409102 0.75714341
0.34706799 0.90409932 0.49758161
0.46107294 0.64592315 0.30385449
0.55957304 0.69129731 0.52616079
0.31754488 0.84448236 0.53355221
position of ions in cartesian coordinates (Angst):
4.71468500 2.39825240 4.94022760
5.99418860 4.64226470 4.19442030
3.04159300 3.48299480 6.82235330
3.53350710 5.43146820 5.05149180
3.32552460 2.21930680 5.79081840
6.16552290 3.03537710 4.51217730
2.90723260 5.09840000 6.54748570
4.95132540 5.90394850 4.37315120
3.45541340 1.00321810 6.62777740
2.22041240 2.12657740 4.78986160
6.64844500 2.36406410 3.27816210
7.12650440 2.83004280 5.63263880
1.47485300 5.49033130 6.56708780
3.68906390 5.84091020 7.57143410
3.47067990 9.04099320 4.97581610
4.61072940 6.45923150 3.03854490
5.59573040 6.91297310 5.26160790
3.17544880 8.44482360 5.33552210
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4061 (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) : 0.3711525E+03 (-0.1432162E+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 = 1108.48572367
-Hartree energ DENC = -2900.17775330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16631193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00069525
eigenvalues EBANDS = -270.04725518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.15254036 eV
energy without entropy = 371.15184510 energy(sigma->0) = 371.15230861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679176E+03 (-0.3552658E+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 = 1108.48572367
-Hartree energ DENC = -2900.17775330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16631193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00828746
eigenvalues EBANDS = -637.97245441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23493334 eV
energy without entropy = 3.22664588 energy(sigma->0) = 3.23217085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9950007E+02 (-0.9917598E+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 = 1108.48572367
-Hartree energ DENC = -2900.17775330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16631193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01496069
eigenvalues EBANDS = -737.47919541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26513443 eV
energy without entropy = -96.28009513 energy(sigma->0) = -96.27012133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4751797E+01 (-0.4740217E+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 = 1108.48572367
-Hartree energ DENC = -2900.17775330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16631193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01894473
eigenvalues EBANDS = -742.23497691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01693190 eV
energy without entropy = -101.03587663 energy(sigma->0) = -101.02324681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9883377E-01 (-0.9876952E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6881835 magnetization
Broyden mixing:
rms(total) = 0.22595E+01 rms(broyden)= 0.22586E+01
rms(prec ) = 0.27601E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -2900.17775330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16631193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01865846
eigenvalues EBANDS = -742.33352441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11576566 eV
energy without entropy = -101.13442413 energy(sigma->0) = -101.12198515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8565481E+01 (-0.3046501E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1222401 magnetization
Broyden mixing:
rms(total) = 0.11859E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.13175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3001.20949753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95245577
PAW double counting = 3147.86297188 -3086.23329834
entropy T*S EENTRO = 0.02117856
eigenvalues EBANDS = -638.06497002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55028481 eV
energy without entropy = -92.57146337 energy(sigma->0) = -92.55734433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8471511E+00 (-0.1719073E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0360378 magnetization
Broyden mixing:
rms(total) = 0.47845E+00 rms(broyden)= 0.47839E+00
rms(prec ) = 0.58175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1147 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3027.59193524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11414933
PAW double counting = 4855.12612831 -4793.61714457
entropy T*S EENTRO = 0.01842087
eigenvalues EBANDS = -612.87362729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70313372 eV
energy without entropy = -91.72155459 energy(sigma->0) = -91.70927401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3691069E+00 (-0.5296439E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0555758 magnetization
Broyden mixing:
rms(total) = 0.16318E+00 rms(broyden)= 0.16316E+00
rms(prec ) = 0.22188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.1980 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3043.02526687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39289646
PAW double counting = 5616.33819468 -5554.83789094
entropy T*S EENTRO = 0.01590817
eigenvalues EBANDS = -598.33874324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33402686 eV
energy without entropy = -91.34993503 energy(sigma->0) = -91.33932958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8099911E-01 (-0.1304213E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0578910 magnetization
Broyden mixing:
rms(total) = 0.41968E-01 rms(broyden)= 0.41947E-01
rms(prec ) = 0.84564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
2.4307 1.0990 1.0990 1.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3058.75949519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38947505
PAW double counting = 5915.97777825 -5854.53158250
entropy T*S EENTRO = 0.01550075
eigenvalues EBANDS = -583.46557896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25302775 eV
energy without entropy = -91.26852850 energy(sigma->0) = -91.25819466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8427737E-02 (-0.4201857E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0474917 magnetization
Broyden mixing:
rms(total) = 0.29488E-01 rms(broyden)= 0.29477E-01
rms(prec ) = 0.52623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4883 2.4883 0.9556 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3068.39028995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76624706
PAW double counting = 5931.02911770 -5869.59727957
entropy T*S EENTRO = 0.01608849
eigenvalues EBANDS = -574.18935860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24460001 eV
energy without entropy = -91.26068850 energy(sigma->0) = -91.24996284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4214135E-02 (-0.1149299E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0541445 magnetization
Broyden mixing:
rms(total) = 0.13623E-01 rms(broyden)= 0.13615E-01
rms(prec ) = 0.29330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
2.7829 1.8929 1.8929 0.9621 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3069.90355013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68710513
PAW double counting = 5852.58819289 -5791.11110321
entropy T*S EENTRO = 0.01623845
eigenvalues EBANDS = -572.64657214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24881415 eV
energy without entropy = -91.26505260 energy(sigma->0) = -91.25422696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3006132E-02 (-0.2745763E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0537177 magnetization
Broyden mixing:
rms(total) = 0.91731E-02 rms(broyden)= 0.91723E-02
rms(prec ) = 0.18203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
3.5203 2.5217 2.0435 1.1514 1.1514 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3072.90396757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79211675
PAW double counting = 5873.18040417 -5811.70273349
entropy T*S EENTRO = 0.01616877
eigenvalues EBANDS = -569.75468378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25182028 eV
energy without entropy = -91.26798904 energy(sigma->0) = -91.25720987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3648562E-02 (-0.1133524E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0529998 magnetization
Broyden mixing:
rms(total) = 0.52506E-02 rms(broyden)= 0.52493E-02
rms(prec ) = 0.97336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7534
3.7718 2.4503 2.1276 0.9334 1.1639 1.1639 1.2082 1.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3074.40765426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79435456
PAW double counting = 5864.44604192 -5802.96414009
entropy T*S EENTRO = 0.01625017
eigenvalues EBANDS = -568.26119602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25546884 eV
energy without entropy = -91.27171901 energy(sigma->0) = -91.26088557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.3137506E-02 (-0.7189379E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0529182 magnetization
Broyden mixing:
rms(total) = 0.38252E-02 rms(broyden)= 0.38230E-02
rms(prec ) = 0.64265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
5.0707 2.5689 2.3514 0.9179 1.0921 1.2000 1.2000 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3074.93572609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79852775
PAW double counting = 5870.97681739 -5809.49667928
entropy T*S EENTRO = 0.01645443
eigenvalues EBANDS = -567.73887541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25860635 eV
energy without entropy = -91.27506077 energy(sigma->0) = -91.26409116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1331130E-02 (-0.2697665E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0518918 magnetization
Broyden mixing:
rms(total) = 0.33589E-02 rms(broyden)= 0.33579E-02
rms(prec ) = 0.49356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
5.7333 2.7220 2.1713 1.8607 1.1229 1.1229 0.9169 0.9169 1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.29788715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80989911
PAW double counting = 5876.13742353 -5814.66011608
entropy T*S EENTRO = 0.01641730
eigenvalues EBANDS = -567.38654905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25993748 eV
energy without entropy = -91.27635478 energy(sigma->0) = -91.26540991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1219481E-02 (-0.1845529E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0522813 magnetization
Broyden mixing:
rms(total) = 0.13217E-02 rms(broyden)= 0.13206E-02
rms(prec ) = 0.23579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9711
6.6638 3.0804 2.5340 2.0192 1.1645 1.1645 1.1499 0.9344 0.9344 1.0184
1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.24051032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79969174
PAW double counting = 5871.67929146 -5810.20091045
entropy T*S EENTRO = 0.01638457
eigenvalues EBANDS = -567.43597882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26115696 eV
energy without entropy = -91.27754153 energy(sigma->0) = -91.26661848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7594414E-03 (-0.7996459E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0527533 magnetization
Broyden mixing:
rms(total) = 0.11801E-02 rms(broyden)= 0.11796E-02
rms(prec ) = 0.16461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
7.1403 3.5331 2.4921 2.2889 1.6457 1.0644 1.0644 1.1362 1.1362 0.9233
0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.20609199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79583555
PAW double counting = 5870.56211145 -5809.08284471
entropy T*S EENTRO = 0.01638424
eigenvalues EBANDS = -567.46818581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26191640 eV
energy without entropy = -91.27830064 energy(sigma->0) = -91.26737781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3216537E-03 (-0.3965862E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0526231 magnetization
Broyden mixing:
rms(total) = 0.54117E-03 rms(broyden)= 0.54067E-03
rms(prec ) = 0.73962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
7.3494 4.2130 2.6771 2.4784 1.8237 1.0391 1.0391 1.1547 1.1547 1.0673
1.0673 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.18001350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79480124
PAW double counting = 5870.60298857 -5809.12370901
entropy T*S EENTRO = 0.01641021
eigenvalues EBANDS = -567.49359043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26223805 eV
energy without entropy = -91.27864827 energy(sigma->0) = -91.26770812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8717565E-04 (-0.8542691E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0525693 magnetization
Broyden mixing:
rms(total) = 0.42212E-03 rms(broyden)= 0.42206E-03
rms(prec ) = 0.54491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0344
7.6964 4.3297 2.6897 2.3621 1.9262 1.0721 1.0721 1.1703 1.1703 1.0976
1.0976 0.9914 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.18021775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79509524
PAW double counting = 5870.81331563 -5809.33404221
entropy T*S EENTRO = 0.01640330
eigenvalues EBANDS = -567.49375429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26232523 eV
energy without entropy = -91.27872853 energy(sigma->0) = -91.26779300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2032879E-04 (-0.4591268E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0524665 magnetization
Broyden mixing:
rms(total) = 0.18507E-03 rms(broyden)= 0.18469E-03
rms(prec ) = 0.26540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.7443 4.4677 2.6831 2.3931 1.9674 1.0854 1.0854 1.1912 1.1912 1.1445
1.1445 1.0488 0.9106 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.19053910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79587753
PAW double counting = 5871.19740332 -5809.71831494
entropy T*S EENTRO = 0.01639362
eigenvalues EBANDS = -567.48404085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26234556 eV
energy without entropy = -91.27873918 energy(sigma->0) = -91.26781010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1711251E-04 (-0.2196874E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0524968 magnetization
Broyden mixing:
rms(total) = 0.13276E-03 rms(broyden)= 0.13270E-03
rms(prec ) = 0.18151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.9372 4.9188 2.7853 2.7308 1.9337 1.9337 1.0813 1.0813 1.2023 1.2023
1.1174 1.1174 0.9213 0.9340 0.9340 0.7571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.18173025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79542438
PAW double counting = 5871.07491630 -5809.59574043
entropy T*S EENTRO = 0.01639395
eigenvalues EBANDS = -567.49250147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26236267 eV
energy without entropy = -91.27875662 energy(sigma->0) = -91.26782732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.9601534E-05 (-0.1435828E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0524968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.48572367
-Hartree energ DENC = -3075.17870304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79524948
PAW double counting = 5871.05446220 -5809.57529874
entropy T*S EENTRO = 0.01639540
eigenvalues EBANDS = -567.49535244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26237227 eV
energy without entropy = -91.27876767 energy(sigma->0) = -91.26783741
--------------------------------------------------------------------------------------------------------
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 -79.7193 2 -79.7079 3 -79.7201 4 -79.7737 5 -93.1436
6 -93.1828 7 -93.1981 8 -93.1326 9 -39.6724 10 -39.6247
11 -39.7042 12 -39.6809 13 -39.7893 14 -39.7822 15 -40.5316
16 -39.6857 17 -39.6318 18 -40.5316
E-fermi : -5.7372 XC(G=0): -2.5779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.022 -0.021 -0.003 0.028 0.026 0.004
-16.772 20.581 0.028 0.027 0.004 -0.036 -0.034 -0.005
-0.022 0.028 -10.242 0.012 -0.039 12.651 -0.016 0.053
-0.021 0.027 0.012 -10.254 0.063 -0.016 12.667 -0.084
-0.003 0.004 -0.039 0.063 -10.362 0.053 -0.084 12.811
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0.004 -0.005 0.053 -0.084 12.811 -0.071 0.113 -15.760
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.078 0.072 0.008 0.032 0.029 0.003
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0.008 0.010 0.080 -0.120 2.498 0.054 -0.085 0.431
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0.003 0.002 0.054 -0.085 0.431 0.015 -0.024 0.083
------------------------ 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 347.17559 1107.12818 -345.82019 -62.05720 -133.16497 -710.63500
Hartree 995.10536 1591.65688 488.42424 -47.36811 -87.68729 -460.71558
E(xc) -204.41536 -204.04082 -204.78879 0.06556 -0.16647 -0.63496
Local -1916.72833 -3260.88089 -732.42668 111.47704 214.65731 1147.27612
n-local 15.25544 15.00227 15.39139 -1.29731 0.63872 0.83097
augment 7.34013 7.03432 7.85459 0.10177 0.08800 0.76317
Kinetic 745.67700 734.46671 760.53392 -0.64961 5.60130 23.00356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0571165 -2.1002909 -3.2984543 0.2721367 -0.0333921 -0.1117181
in kB -4.8980427 -3.3650384 -5.2847088 0.4360112 -0.0535001 -0.1789922
external PRESSURE = -4.5159300 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.173E+03 0.619E+02 0.320E+02 -.182E+03 -.705E+02 0.139E+01 0.908E+01 0.858E+01 0.148E-03 -.106E-03 0.626E-05
-.189E+03 -.700E+02 0.110E+03 0.206E+03 0.766E+02 -.120E+03 -.166E+02 -.664E+01 0.974E+01 0.337E-03 0.245E-03 -.300E-03
0.991E+02 0.632E+02 -.214E+03 -.102E+03 -.710E+02 0.239E+03 0.255E+01 0.762E+01 -.245E+02 -.208E-03 0.198E-03 -.745E-04
0.128E+03 -.118E+03 0.802E+02 -.144E+03 0.116E+03 -.954E+02 0.156E+02 0.242E+01 0.155E+02 0.140E-04 0.222E-03 0.951E-04
0.103E+03 0.150E+03 -.137E+02 -.105E+03 -.154E+03 0.134E+02 0.214E+01 0.302E+01 0.224E+00 -.376E-03 -.334E-03 0.123E-03
-.166E+03 0.934E+02 0.362E+02 0.168E+03 -.953E+02 -.363E+02 -.302E+01 0.185E+01 0.782E-01 0.432E-03 0.590E-03 -.255E-03
0.993E+02 -.113E+03 -.126E+03 -.100E+03 0.115E+03 0.128E+03 0.869E+00 -.182E+01 -.210E+01 -.121E-03 0.322E-03 0.235E-03
-.515E+02 -.163E+03 0.735E+02 0.517E+02 0.166E+03 -.739E+02 -.693E-02 -.338E+01 0.242E+00 0.486E-03 -.145E-03 -.173E-03
0.514E+01 0.424E+02 -.294E+02 -.491E+01 -.451E+02 0.313E+02 -.298E+00 0.265E+01 -.182E+01 -.283E-04 -.973E-04 0.338E-04
0.435E+02 0.194E+02 0.291E+02 -.458E+02 -.196E+02 -.311E+02 0.231E+01 0.194E+00 0.212E+01 -.587E-04 -.246E-04 -.608E-05
-.276E+02 0.268E+02 0.402E+02 0.286E+02 -.283E+02 -.429E+02 -.105E+01 0.144E+01 0.267E+01 0.458E-04 -.290E-06 -.553E-04
-.427E+02 0.146E+02 -.290E+02 0.448E+02 -.150E+02 0.314E+02 -.204E+01 0.456E+00 -.237E+01 0.571E-04 0.259E-04 0.169E-04
0.489E+02 -.203E+02 -.124E+02 -.520E+02 0.211E+02 0.124E+02 0.310E+01 -.842E+00 -.513E-01 -.146E-04 0.216E-04 0.427E-04
-.117E+02 -.301E+02 -.452E+02 0.134E+02 0.316E+02 0.475E+02 -.167E+01 -.160E+01 -.219E+01 -.180E-05 0.624E-04 0.479E-04
-.138E+01 -.152E+02 0.132E+02 0.324E+01 0.189E+02 -.155E+02 -.194E+01 -.392E+01 0.236E+01 0.190E-04 -.174E-04 0.319E-04
0.482E+01 -.285E+02 0.473E+02 -.550E+01 0.297E+02 -.502E+02 0.759E+00 -.120E+01 0.288E+01 0.438E-04 0.281E-04 -.390E-04
-.280E+02 -.410E+02 -.187E+02 0.294E+02 0.431E+02 0.205E+02 -.136E+01 -.214E+01 -.188E+01 -.106E-04 0.224E-04 -.108E-04
0.170E+02 0.450E+01 -.980E+01 -.189E+02 -.825E+01 0.121E+02 0.195E+01 0.390E+01 -.237E+01 0.379E-04 0.293E-04 0.223E-04
-----------------------------------------------------------------------------------------------
-.270E+01 -.111E+02 -.707E+01 -.391E-13 0.108E-12 0.817E-13 0.268E+01 0.111E+02 0.706E+01 0.802E-03 0.104E-02 -.260E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71469 2.39825 4.94023 0.136093 -0.049996 -0.031102
5.99419 4.64226 4.19442 -0.046583 -0.038690 0.062517
3.04159 3.48299 6.82235 0.088379 -0.139222 -0.129887
3.53351 5.43147 5.05149 -0.289005 -0.018424 0.270718
3.32552 2.21931 5.79082 -0.027834 -0.070416 -0.010685
6.16552 3.03538 4.51218 -0.145992 0.008629 0.017279
2.90723 5.09840 6.54749 0.043241 0.170614 -0.130386
4.95133 5.90395 4.37315 0.218999 0.167692 -0.109710
3.45541 1.00322 6.62778 -0.062045 -0.002897 0.048286
2.22041 2.12658 4.78986 0.028806 -0.023010 0.102965
6.64845 2.36406 3.27816 -0.047504 -0.005543 -0.015716
7.12650 2.83004 5.63264 0.003121 0.092322 -0.002184
1.47485 5.49033 6.56709 -0.010700 0.000505 -0.050861
3.68906 5.84091 7.57143 0.014816 -0.028188 0.077460
3.47068 9.04099 4.97582 -0.073585 -0.169682 0.076349
4.61073 6.45923 3.03854 0.079299 -0.022898 -0.024165
5.59573 6.91297 5.26161 0.038698 -0.022237 -0.041625
3.17545 8.44482 5.33552 0.051795 0.151442 -0.109255
-----------------------------------------------------------------------------------
total drift: -0.014876 0.019330 -0.010824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2623722709 eV
energy without entropy= -91.2787676734 energy(sigma->0) = -91.26783741
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.237 2.970 0.005 4.212
3 1.242 2.959 0.006 4.207
4 1.239 2.967 0.005 4.211
5 0.673 0.953 0.303 1.929
6 0.671 0.952 0.306 1.929
7 0.676 0.960 0.300 1.936
8 0.674 0.958 0.306 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.100
User time (sec): 158.272
System time (sec): 0.828
Elapsed time (sec): 159.245
Maximum memory used (kb): 892528.
Average memory used (kb): N/A
Minor page faults: 164389
Major page faults: 0
Voluntary context switches: 2599