iterations/neb0_image09_iter108_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 01:30:57
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 0.214 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.354 0.676- 7 1.64 5 1.65
4 0.370 0.583 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.75
16 0.477 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.481- 15 0.75
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)
0.471946980 0.214444350 0.494308700
0.561534940 0.452166030 0.401150720
0.327356710 0.353514590 0.676116620
0.370043020 0.582909850 0.539449180
0.335394620 0.216152430 0.585647290
0.603324090 0.299432350 0.444745590
0.296897060 0.514984040 0.670404880
0.507288840 0.598855160 0.451232760
0.339089910 0.101219650 0.679579360
0.218090440 0.210377320 0.494101640
0.658952600 0.231905110 0.325003040
0.702042320 0.306837410 0.556120940
0.150620430 0.538212320 0.656985920
0.351392250 0.574953840 0.795078310
0.322904540 0.881808120 0.415026060
0.476554920 0.678358440 0.329796590
0.611824350 0.664017210 0.534933400
0.304828130 0.852369770 0.481376960
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)
0.47194698 0.21444435 0.49430870
0.56153494 0.45216603 0.40115072
0.32735671 0.35351459 0.67611662
0.37004302 0.58290985 0.53944918
0.33539462 0.21615243 0.58564729
0.60332409 0.29943235 0.44474559
0.29689706 0.51498404 0.67040488
0.50728884 0.59885516 0.45123276
0.33908991 0.10121965 0.67957936
0.21809044 0.21037732 0.49410164
0.65895260 0.23190511 0.32500304
0.70204232 0.30683741 0.55612094
0.15062043 0.53821232 0.65698592
0.35139225 0.57495384 0.79507831
0.32290454 0.88180812 0.41502606
0.47655492 0.67835844 0.32979659
0.61182435 0.66401721 0.53493340
0.30482813 0.85236977 0.48137696
position of ions in cartesian coordinates (Angst):
4.71946980 2.14444350 4.94308700
5.61534940 4.52166030 4.01150720
3.27356710 3.53514590 6.76116620
3.70043020 5.82909850 5.39449180
3.35394620 2.16152430 5.85647290
6.03324090 2.99432350 4.44745590
2.96897060 5.14984040 6.70404880
5.07288840 5.98855160 4.51232760
3.39089910 1.01219650 6.79579360
2.18090440 2.10377320 4.94101640
6.58952600 2.31905110 3.25003040
7.02042320 3.06837410 5.56120940
1.50620430 5.38212320 6.56985920
3.51392250 5.74953840 7.95078310
3.22904540 8.81808120 4.15026060
4.76554920 6.78358440 3.29796590
6.11824350 6.64017210 5.34933400
3.04828130 8.52369770 4.81376960
--------------------------------------------------------------------------------------------------------
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 4068 (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) : 0.3748829E+03 (-0.1428307E+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 = 1079.32108087
-Hartree energ DENC = -2870.26493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10221715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01871784
eigenvalues EBANDS = -267.01902152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.88288027 eV
energy without entropy = 374.86416243 energy(sigma->0) = 374.87664099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723889E+03 (-0.3600458E+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 = 1079.32108087
-Hartree energ DENC = -2870.26493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10221715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00393752
eigenvalues EBANDS = -639.39317651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49394496 eV
energy without entropy = 2.49000745 energy(sigma->0) = 2.49263246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9932646E+02 (-0.9899184E+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 = 1079.32108087
-Hartree energ DENC = -2870.26493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10221715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443459
eigenvalues EBANDS = -738.73013289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83251435 eV
energy without entropy = -96.84694894 energy(sigma->0) = -96.83732588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4429881E+01 (-0.4420755E+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 = 1079.32108087
-Hartree energ DENC = -2870.26493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10221715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844926
eigenvalues EBANDS = -743.16402810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26239489 eV
energy without entropy = -101.28084415 energy(sigma->0) = -101.26854464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8667765E-01 (-0.8663937E-01)
number of electron 50.0000030 magnetization
augmentation part 2.7006555 magnetization
Broyden mixing:
rms(total) = 0.22729E+01 rms(broyden)= 0.22720E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -2870.26493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10221715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01811915
eigenvalues EBANDS = -743.25037564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34907255 eV
energy without entropy = -101.36719169 energy(sigma->0) = -101.35511226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8672907E+01 (-0.3089382E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1326520 magnetization
Broyden mixing:
rms(total) = 0.11928E+01 rms(broyden)= 0.11924E+01
rms(prec ) = 0.13253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -2972.33283845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93944416
PAW double counting = 3160.35511688 -3098.74930270
entropy T*S EENTRO = 0.01692571
eigenvalues EBANDS = -637.86174275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67616508 eV
energy without entropy = -92.69309079 energy(sigma->0) = -92.68180698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8725717E+00 (-0.1715874E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0463190 magnetization
Broyden mixing:
rms(total) = 0.47983E+00 rms(broyden)= 0.47976E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1123 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -2998.85931294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12677018
PAW double counting = 4885.70726571 -4824.22923210
entropy T*S EENTRO = 0.01501381
eigenvalues EBANDS = -612.52033008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80359337 eV
energy without entropy = -91.81860718 energy(sigma->0) = -91.80859797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774308E+00 (-0.5431892E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0651053 magnetization
Broyden mixing:
rms(total) = 0.16322E+00 rms(broyden)= 0.16320E+00
rms(prec ) = 0.22255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1952 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3014.56418372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43116297
PAW double counting = 5657.63722323 -5596.17143710
entropy T*S EENTRO = 0.01387546
eigenvalues EBANDS = -597.72903548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42616257 eV
energy without entropy = -91.44003803 energy(sigma->0) = -91.43078772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8245568E-01 (-0.1313460E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0674138 magnetization
Broyden mixing:
rms(total) = 0.42476E-01 rms(broyden)= 0.42454E-01
rms(prec ) = 0.85944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
2.4433 1.0968 1.0968 1.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3030.37200754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43502919
PAW double counting = 5961.24524872 -5899.83223581
entropy T*S EENTRO = 0.01382755
eigenvalues EBANDS = -582.78980105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34370689 eV
energy without entropy = -91.35753444 energy(sigma->0) = -91.34831608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8819470E-02 (-0.4604022E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0567185 magnetization
Broyden mixing:
rms(total) = 0.30386E-01 rms(broyden)= 0.30374E-01
rms(prec ) = 0.53408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.4789 2.4789 0.9507 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3040.42574422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82701527
PAW double counting = 5973.24526110 -5911.84742990
entropy T*S EENTRO = 0.01411513
eigenvalues EBANDS = -573.10433687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33488742 eV
energy without entropy = -91.34900256 energy(sigma->0) = -91.33959247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4402032E-02 (-0.1294528E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0640156 magnetization
Broyden mixing:
rms(total) = 0.14065E-01 rms(broyden)= 0.14057E-01
rms(prec ) = 0.29859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
2.8159 1.9439 1.9439 0.9506 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3041.56719761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72967331
PAW double counting = 5892.25603303 -5830.81050624
entropy T*S EENTRO = 0.01405459
eigenvalues EBANDS = -571.91757859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33928945 eV
energy without entropy = -91.35334404 energy(sigma->0) = -91.34397432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2981032E-02 (-0.2972514E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0645952 magnetization
Broyden mixing:
rms(total) = 0.11686E-01 rms(broyden)= 0.11685E-01
rms(prec ) = 0.19795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
3.6545 2.5653 2.0059 0.9778 1.0220 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3044.61893000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82809267
PAW double counting = 5908.24911103 -5846.80025280
entropy T*S EENTRO = 0.01401962
eigenvalues EBANDS = -568.97054307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34227048 eV
energy without entropy = -91.35629011 energy(sigma->0) = -91.34694369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3882825E-02 (-0.1734599E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0616949 magnetization
Broyden mixing:
rms(total) = 0.43318E-02 rms(broyden)= 0.43275E-02
rms(prec ) = 0.87078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
4.5304 2.5645 2.1737 1.4476 0.9713 0.9989 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.30328534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84751589
PAW double counting = 5911.41043213 -5849.96368686
entropy T*S EENTRO = 0.01406390
eigenvalues EBANDS = -567.30742508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34615331 eV
energy without entropy = -91.36021721 energy(sigma->0) = -91.35084128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3254701E-02 (-0.5174700E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0614563 magnetization
Broyden mixing:
rms(total) = 0.33947E-02 rms(broyden)= 0.33931E-02
rms(prec ) = 0.54849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
5.5625 2.6828 2.3585 1.5667 0.9238 1.0905 1.0905 1.0904 1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.88276856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85334643
PAW double counting = 5917.15321090 -5855.70707515
entropy T*S EENTRO = 0.01409381
eigenvalues EBANDS = -566.73644751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34940801 eV
energy without entropy = -91.36350182 energy(sigma->0) = -91.35410595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1667415E-02 (-0.1402394E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0611057 magnetization
Broyden mixing:
rms(total) = 0.32212E-02 rms(broyden)= 0.32209E-02
rms(prec ) = 0.45062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0193
6.3282 2.8212 2.3872 2.0549 1.1981 1.1981 0.9642 0.9642 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3047.08300486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85668624
PAW double counting = 5917.55985221 -5856.11525926
entropy T*S EENTRO = 0.01408017
eigenvalues EBANDS = -566.53966198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35107542 eV
energy without entropy = -91.36515559 energy(sigma->0) = -91.35576881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1270866E-02 (-0.3400337E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0624059 magnetization
Broyden mixing:
rms(total) = 0.20817E-02 rms(broyden)= 0.20795E-02
rms(prec ) = 0.27773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
6.8864 3.2392 2.5330 1.9859 1.1549 1.1549 1.2037 0.9522 0.9522 1.0674
1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.88856514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84054808
PAW double counting = 5909.67542813 -5848.22768734
entropy T*S EENTRO = 0.01405722
eigenvalues EBANDS = -566.72235931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35234629 eV
energy without entropy = -91.36640351 energy(sigma->0) = -91.35703203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2313654E-03 (-0.4850997E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0622154 magnetization
Broyden mixing:
rms(total) = 0.11555E-02 rms(broyden)= 0.11552E-02
rms(prec ) = 0.15363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
7.1287 3.5046 2.6041 2.2312 1.6204 1.1647 1.1647 1.1186 1.1186 0.9150
0.9150 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.92887033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84302624
PAW double counting = 5911.87905060 -5850.43224681
entropy T*S EENTRO = 0.01407607
eigenvalues EBANDS = -566.68384549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35257766 eV
energy without entropy = -91.36665373 energy(sigma->0) = -91.35726968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.2604611E-03 (-0.4914053E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0621136 magnetization
Broyden mixing:
rms(total) = 0.10384E-02 rms(broyden)= 0.10379E-02
rms(prec ) = 0.13027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.3414 4.1389 2.6310 2.4040 1.8416 1.1508 1.1508 1.0697 1.0697 0.9099
0.9099 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.89033798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84145897
PAW double counting = 5911.64512807 -5850.19813573
entropy T*S EENTRO = 0.01408171
eigenvalues EBANDS = -566.72126522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35283812 eV
energy without entropy = -91.36691983 energy(sigma->0) = -91.35753202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5260474E-04 (-0.5766335E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0619997 magnetization
Broyden mixing:
rms(total) = 0.54982E-03 rms(broyden)= 0.54974E-03
rms(prec ) = 0.71227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.5919 4.2584 2.6956 2.3857 1.8892 1.1127 1.1127 1.1523 1.1523 1.1045
1.1045 0.9428 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.89486315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84203469
PAW double counting = 5912.24140061 -5850.79469714
entropy T*S EENTRO = 0.01407662
eigenvalues EBANDS = -566.71707442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35289072 eV
energy without entropy = -91.36696734 energy(sigma->0) = -91.35758293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3769126E-04 (-0.2201884E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0619117 magnetization
Broyden mixing:
rms(total) = 0.60160E-03 rms(broyden)= 0.60086E-03
rms(prec ) = 0.77965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0008
7.7511 4.5169 2.6432 2.6432 1.7382 1.6078 0.9761 0.9761 1.1410 1.1410
1.1078 1.1078 0.9265 0.9265 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.90222833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84253909
PAW double counting = 5912.35465122 -5850.90807868
entropy T*S EENTRO = 0.01406828
eigenvalues EBANDS = -566.71011205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35292841 eV
energy without entropy = -91.36699669 energy(sigma->0) = -91.35761784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1345143E-04 (-0.2907067E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0619269 magnetization
Broyden mixing:
rms(total) = 0.38645E-03 rms(broyden)= 0.38642E-03
rms(prec ) = 0.49019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.9049 4.7542 2.7407 2.6427 1.9191 1.9191 1.0027 1.0027 1.1892 1.1892
1.1091 1.1091 0.9337 0.9337 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.89680059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84224414
PAW double counting = 5912.58807742 -5851.14148119
entropy T*S EENTRO = 0.01407259
eigenvalues EBANDS = -566.71528630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35294187 eV
energy without entropy = -91.36701445 energy(sigma->0) = -91.35763273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.6397546E-05 (-0.3274483E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0619269 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.32108087
-Hartree energ DENC = -3046.89976414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84244083
PAW double counting = 5912.73437213 -5851.28783380
entropy T*S EENTRO = 0.01407459
eigenvalues EBANDS = -566.71246993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35294826 eV
energy without entropy = -91.36702285 energy(sigma->0) = -91.35763979
--------------------------------------------------------------------------------------------------------
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 -79.6918 2 -79.6872 3 -79.7387 4 -79.7455 5 -93.1497
6 -93.1168 7 -93.1828 8 -93.1146 9 -39.6997 10 -39.6649
11 -39.6861 12 -39.6338 13 -39.7219 14 -39.7160 15 -40.4172
16 -39.6607 17 -39.6404 18 -40.4262
E-fermi : -5.7223 XC(G=0): -2.5949 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8051 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.569 0.052 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.255 0.065 -0.018 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.343 0.050 -0.087 12.786
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0.025 -0.033 -0.018 12.669 -0.087 0.024 -15.569 0.118
-0.003 0.004 0.050 -0.087 12.786 -0.067 0.118 -15.728
total augmentation occupancy for first ion, spin component: 1
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0.145 0.134 2.265 -0.029 0.074 0.279 -0.019 0.051
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-0.003 -0.002 0.051 -0.089 0.410 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 85.12543 1246.77097 -252.57745 -69.67990 -59.35633 -732.72412
Hartree 793.03604 1697.22907 556.62686 -52.55514 -39.07122 -473.69320
E(xc) -204.66183 -204.07537 -204.73753 -0.03720 -0.10306 -0.64369
Local -1458.71959 -3504.24031 -889.13804 121.73081 94.55758 1181.35769
n-local 15.26238 14.43976 14.82707 -0.03450 0.28473 0.67665
augment 7.62805 6.98372 7.89754 0.03288 0.06795 0.79861
Kinetic 752.06755 732.93163 756.53830 0.38976 3.62238 24.09236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7289221 -2.4274777 -3.0301933 -0.1532906 0.0020320 -0.1357177
in kB -4.3722172 -3.8892498 -4.8549071 -0.2455987 0.0032557 -0.2174439
external PRESSURE = -4.3721247 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.188E+03 0.587E+02 0.359E+02 -.205E+03 -.669E+02 -.929E+00 0.168E+02 0.832E+01 -.194E-04 0.127E-03 0.102E-03
-.120E+03 -.415E+02 0.168E+03 0.122E+03 0.427E+02 -.187E+03 -.236E+01 -.116E+01 0.187E+02 0.165E-03 0.135E-03 -.488E-03
0.734E+02 0.550E+02 -.191E+03 -.690E+02 -.600E+02 0.209E+03 -.444E+01 0.499E+01 -.188E+02 -.395E-04 -.823E-04 0.480E-03
0.950E+02 -.156E+03 0.186E+02 -.108E+03 0.166E+03 -.268E+02 0.128E+02 -.997E+01 0.834E+01 -.484E-04 0.199E-03 0.513E-04
0.113E+03 0.141E+03 -.241E+02 -.116E+03 -.143E+03 0.241E+02 0.257E+01 0.222E+01 0.228E-01 -.859E-04 0.270E-03 0.336E-03
-.168E+03 0.781E+02 0.408E+02 0.172E+03 -.790E+02 -.406E+02 -.329E+01 0.962E+00 -.141E+00 -.521E-04 0.446E-03 -.191E-03
0.111E+03 -.900E+02 -.130E+03 -.112E+03 0.916E+02 0.132E+03 0.182E+01 -.152E+01 -.235E+01 0.170E-03 -.199E-03 -.332E-04
-.798E+02 -.153E+03 0.587E+02 0.816E+02 0.156E+03 -.593E+02 -.172E+01 -.286E+01 0.437E+00 -.688E-04 -.326E-03 -.364E-04
0.832E+01 0.404E+02 -.322E+02 -.823E+01 -.429E+02 0.343E+02 -.825E-01 0.248E+01 -.203E+01 -.361E-04 -.396E-04 0.467E-04
0.459E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.130E+00 0.195E+01 -.420E-04 0.611E-05 0.222E-04
-.299E+02 0.255E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.325E-04 0.115E-05 -.721E-04
-.459E+02 0.726E+01 -.283E+02 0.480E+02 -.713E+01 0.307E+02 -.209E+01 -.155E+00 -.235E+01 0.391E-04 0.406E-04 0.351E-04
0.513E+02 -.148E+02 -.865E+01 -.544E+02 0.153E+02 0.834E+01 0.314E+01 -.498E+00 0.288E+00 -.244E-04 -.103E-04 0.482E-04
-.509E+01 -.247E+02 -.484E+02 0.626E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.268E+01 0.107E-04 0.198E-04 0.438E-04
0.474E+01 -.128E+02 0.281E+02 -.351E+01 0.149E+02 -.328E+02 -.122E+01 -.199E+01 0.453E+01 0.412E-04 -.555E-05 0.275E-04
0.936E+00 -.322E+02 0.428E+02 -.162E+01 0.340E+02 -.454E+02 0.667E+00 -.173E+01 0.264E+01 0.199E-04 0.285E-04 -.451E-04
-.399E+02 -.322E+02 -.191E+02 0.421E+02 0.336E+02 0.209E+02 -.222E+01 -.139E+01 -.176E+01 -.974E-05 0.675E-05 0.102E-04
0.167E+02 -.267E+01 -.124E+02 -.180E+02 0.629E+00 0.170E+02 0.124E+01 0.203E+01 -.451E+01 0.487E-04 0.718E-05 0.164E-04
-----------------------------------------------------------------------------------------------
-.405E+01 -.856E+01 -.132E+02 -.249E-13 0.460E-13 -.249E-13 0.402E+01 0.853E+01 0.132E+02 0.101E-03 0.624E-03 0.354E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71947 2.14444 4.94309 -0.033053 -0.042713 0.028237
5.61535 4.52166 4.01151 0.004565 -0.012951 -0.030182
3.27357 3.53515 6.76117 0.001741 -0.002557 0.028286
3.70043 5.82910 5.39449 -0.175470 -0.031716 0.139516
3.35395 2.16152 5.85647 0.001800 -0.003264 -0.006323
6.03324 2.99432 4.44746 0.026161 0.017195 -0.016962
2.96897 5.14984 6.70405 0.033483 0.032684 -0.066712
5.07289 5.98855 4.51233 0.123645 0.036433 -0.105728
3.39090 1.01220 6.79579 0.009564 -0.001165 -0.009383
2.18090 2.10377 4.94102 -0.005928 -0.021304 -0.002480
6.58953 2.31905 3.25003 0.001045 -0.020524 -0.003520
7.02042 3.06837 5.56121 0.018835 -0.022205 0.014316
1.50620 5.38212 6.56986 0.007970 0.008940 -0.017290
3.51392 5.74954 7.95078 0.006822 -0.005697 0.003568
3.22905 8.81808 4.15026 0.014837 0.087309 -0.087102
4.76555 6.78358 3.29797 -0.016401 -0.019311 0.016971
6.11824 6.64017 5.34933 0.024302 0.010467 0.027076
3.04828 8.52370 4.81377 -0.043916 -0.009621 0.087713
-----------------------------------------------------------------------------------
total drift: -0.030691 -0.034968 -0.003530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3529482627 eV
energy without entropy= -91.3670228545 energy(sigma->0) = -91.35763979
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.672 0.958 0.308 1.938
7 0.673 0.955 0.304 1.933
8 0.673 0.960 0.309 1.941
9 0.152 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 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
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): 158.842
User time (sec): 157.994
System time (sec): 0.848
Elapsed time (sec): 159.053
Maximum memory used (kb): 888416.
Average memory used (kb): N/A
Minor page faults: 168161
Major page faults: 0
Voluntary context switches: 3322