./iterations/neb0_image09_iter198_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:43:52
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 0.216 0.494- 5 1.64 6 1.65
2 0.569 0.452 0.402- 6 1.64 8 1.65
3 0.323 0.350 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.335 0.097 0.671- 5 1.49
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.318 0.909 0.428- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.285 0.856 0.472- 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)
0.471853440 0.215935750 0.494035130
0.569198350 0.451781080 0.402283460
0.322943950 0.349512370 0.676956900
0.375396270 0.578135920 0.543112150
0.333446000 0.215049310 0.581686880
0.605981830 0.297615290 0.444597550
0.299476710 0.511963710 0.673354360
0.511185730 0.597416810 0.452486680
0.335008850 0.096682600 0.671469730
0.218269400 0.212388890 0.486858860
0.659440210 0.229224440 0.324347710
0.704803380 0.300850200 0.555992180
0.154360680 0.541731620 0.659492170
0.356730890 0.568263920 0.798532570
0.318087100 0.908762870 0.428150970
0.474153950 0.674554920 0.331584930
0.615010400 0.666347510 0.534344120
0.284738970 0.856300730 0.471771310
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)
0.47185344 0.21593575 0.49403513
0.56919835 0.45178108 0.40228346
0.32294395 0.34951237 0.67695690
0.37539627 0.57813592 0.54311215
0.33344600 0.21504931 0.58168688
0.60598183 0.29761529 0.44459755
0.29947671 0.51196371 0.67335436
0.51118573 0.59741681 0.45248668
0.33500885 0.09668260 0.67146973
0.21826940 0.21238889 0.48685886
0.65944021 0.22922444 0.32434771
0.70480338 0.30085020 0.55599218
0.15436068 0.54173162 0.65949217
0.35673089 0.56826392 0.79853257
0.31808710 0.90876287 0.42815097
0.47415395 0.67455492 0.33158493
0.61501040 0.66634751 0.53434412
0.28473897 0.85630073 0.47177131
position of ions in cartesian coordinates (Angst):
4.71853440 2.15935750 4.94035130
5.69198350 4.51781080 4.02283460
3.22943950 3.49512370 6.76956900
3.75396270 5.78135920 5.43112150
3.33446000 2.15049310 5.81686880
6.05981830 2.97615290 4.44597550
2.99476710 5.11963710 6.73354360
5.11185730 5.97416810 4.52486680
3.35008850 0.96682600 6.71469730
2.18269400 2.12388890 4.86858860
6.59440210 2.29224440 3.24347710
7.04803380 3.00850200 5.55992180
1.54360680 5.41731620 6.59492170
3.56730890 5.68263920 7.98532570
3.18087100 9.08762870 4.28150970
4.74153950 6.74554920 3.31584930
6.15010400 6.66347510 5.34344120
2.84738970 8.56300730 4.71771310
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739728E+03 (-0.1427939E+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 = 1067.61636638
-Hartree energ DENC = -2859.37033679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03911874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01970671
eigenvalues EBANDS = -267.05690171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.97277133 eV
energy without entropy = 373.95306462 energy(sigma->0) = 373.96620242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707310E+03 (-0.3580639E+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 = 1067.61636638
-Hartree energ DENC = -2859.37033679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03911874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147128
eigenvalues EBANDS = -637.76964051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24179710 eV
energy without entropy = 3.24032582 energy(sigma->0) = 3.24130667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9976792E+02 (-0.9943515E+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 = 1067.61636638
-Hartree energ DENC = -2859.37033679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03911874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439291
eigenvalues EBANDS = -737.55048487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.52612563 eV
energy without entropy = -96.54051854 energy(sigma->0) = -96.53092327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4716734E+01 (-0.4705772E+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 = 1067.61636638
-Hartree energ DENC = -2859.37033679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03911874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01811807
eigenvalues EBANDS = -742.27094398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24285959 eV
energy without entropy = -101.26097766 energy(sigma->0) = -101.24889894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9392773E-01 (-0.9388493E-01)
number of electron 49.9999961 magnetization
augmentation part 2.7007302 magnetization
Broyden mixing:
rms(total) = 0.22677E+01 rms(broyden)= 0.22668E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -2859.37033679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03911874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777324
eigenvalues EBANDS = -742.36452688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33678732 eV
energy without entropy = -101.35456055 energy(sigma->0) = -101.34271173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8665472E+01 (-0.3096792E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1321988 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -2961.42735472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87605388
PAW double counting = 3154.55394950 -3092.94653545
entropy T*S EENTRO = 0.01784400
eigenvalues EBANDS = -636.99679054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67131574 eV
energy without entropy = -92.68915975 energy(sigma->0) = -92.67726374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635463E+00 (-0.1717909E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0461736 magnetization
Broyden mixing:
rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00
rms(prec ) = 0.58290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.1144 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -2987.76443920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05238732
PAW double counting = 4868.06076008 -4806.57832759
entropy T*S EENTRO = 0.01558322
eigenvalues EBANDS = -611.84525082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80776941 eV
energy without entropy = -91.82335263 energy(sigma->0) = -91.81296382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3746330E+00 (-0.5412939E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0650260 magnetization
Broyden mixing:
rms(total) = 0.16309E+00 rms(broyden)= 0.16308E+00
rms(prec ) = 0.22210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1951 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3003.36125696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35288080
PAW double counting = 5634.90935139 -5573.43865183
entropy T*S EENTRO = 0.01419940
eigenvalues EBANDS = -597.16117681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43313643 eV
energy without entropy = -91.44733583 energy(sigma->0) = -91.43786957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8187734E-01 (-0.1316252E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0671381 magnetization
Broyden mixing:
rms(total) = 0.42212E-01 rms(broyden)= 0.42191E-01
rms(prec ) = 0.85061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.4338 1.0957 1.0957 1.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3019.14440315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35930396
PAW double counting = 5936.38197192 -5874.96467163
entropy T*S EENTRO = 0.01417270
eigenvalues EBANDS = -582.24915046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35125909 eV
energy without entropy = -91.36543179 energy(sigma->0) = -91.35598332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8311588E-02 (-0.4392705E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0566412 magnetization
Broyden mixing:
rms(total) = 0.29904E-01 rms(broyden)= 0.29892E-01
rms(prec ) = 0.52850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
2.4848 2.4848 0.9500 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3028.92567194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74307198
PAW double counting = 5948.24442085 -5886.84181274
entropy T*S EENTRO = 0.01453711
eigenvalues EBANDS = -572.82901034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34294750 eV
energy without entropy = -91.35748462 energy(sigma->0) = -91.34779321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4530284E-02 (-0.1237235E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0637999 magnetization
Broyden mixing:
rms(total) = 0.14003E-01 rms(broyden)= 0.13995E-01
rms(prec ) = 0.29524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.7902 1.9360 1.9360 0.9514 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3030.20668256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65376544
PAW double counting = 5868.84293575 -5807.39366880
entropy T*S EENTRO = 0.01448792
eigenvalues EBANDS = -571.50983311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34747779 eV
energy without entropy = -91.36196571 energy(sigma->0) = -91.35230709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3075976E-02 (-0.2787102E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0638818 magnetization
Broyden mixing:
rms(total) = 0.10256E-01 rms(broyden)= 0.10255E-01
rms(prec ) = 0.18651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
3.6016 2.5156 2.0582 1.1470 1.1470 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3033.21085996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75523914
PAW double counting = 5887.05403063 -5825.60271146
entropy T*S EENTRO = 0.01445378
eigenvalues EBANDS = -568.61222347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35055376 eV
energy without entropy = -91.36500754 energy(sigma->0) = -91.35537169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3504413E-02 (-0.1322550E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0619080 magnetization
Broyden mixing:
rms(total) = 0.44674E-02 rms(broyden)= 0.44649E-02
rms(prec ) = 0.89887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
4.1120 2.4899 2.1968 1.5199 0.9462 1.0844 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3034.79407334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76903077
PAW double counting = 5885.66891993 -5824.21747930
entropy T*S EENTRO = 0.01449225
eigenvalues EBANDS = -567.04646607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35405818 eV
energy without entropy = -91.36855043 energy(sigma->0) = -91.35888893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3709222E-02 (-0.8582271E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0616906 magnetization
Broyden mixing:
rms(total) = 0.37213E-02 rms(broyden)= 0.37187E-02
rms(prec ) = 0.58778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
5.3590 2.6418 2.2940 1.5192 0.9172 1.0366 1.0366 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.37092453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77061190
PAW double counting = 5890.79779524 -5829.34751600
entropy T*S EENTRO = 0.01454349
eigenvalues EBANDS = -566.47379507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35776740 eV
energy without entropy = -91.37231089 energy(sigma->0) = -91.36261523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8733745E-03 (-0.1453185E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0611740 magnetization
Broyden mixing:
rms(total) = 0.33443E-02 rms(broyden)= 0.33438E-02
rms(prec ) = 0.48730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
5.9260 2.7434 2.2086 1.9034 1.1329 1.1329 0.9468 0.9468 1.1410 1.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.55854247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77644494
PAW double counting = 5892.97630273 -5831.52760396
entropy T*S EENTRO = 0.01452630
eigenvalues EBANDS = -566.29128588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35864077 eV
energy without entropy = -91.37316707 energy(sigma->0) = -91.36348287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1317977E-02 (-0.3744539E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0619382 magnetization
Broyden mixing:
rms(total) = 0.20130E-02 rms(broyden)= 0.20101E-02
rms(prec ) = 0.29567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
6.8356 3.1454 2.5348 1.9622 1.1578 1.1578 1.2093 0.9628 0.9628 0.9995
0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.47538447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76662234
PAW double counting = 5888.40586018 -5826.95529755
entropy T*S EENTRO = 0.01449325
eigenvalues EBANDS = -566.36777008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35995875 eV
energy without entropy = -91.37445200 energy(sigma->0) = -91.36478984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5126388E-03 (-0.6295253E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0619785 magnetization
Broyden mixing:
rms(total) = 0.13650E-02 rms(broyden)= 0.13648E-02
rms(prec ) = 0.18284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
6.9897 3.3754 2.5743 2.1248 1.6048 1.1443 1.1443 0.9178 0.9492 0.9492
1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.46820782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76542023
PAW double counting = 5888.96116492 -5827.51076840
entropy T*S EENTRO = 0.01450448
eigenvalues EBANDS = -566.37410239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36047139 eV
energy without entropy = -91.37497587 energy(sigma->0) = -91.36530622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2564335E-03 (-0.6113055E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0620638 magnetization
Broyden mixing:
rms(total) = 0.10829E-02 rms(broyden)= 0.10821E-02
rms(prec ) = 0.13504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.2250 3.8612 2.4218 2.4218 1.6496 1.1960 1.1960 1.1519 1.1519 0.9445
0.9445 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.41722792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76255947
PAW double counting = 5887.47524683 -5826.02426357
entropy T*S EENTRO = 0.01451027
eigenvalues EBANDS = -566.42307047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36072782 eV
energy without entropy = -91.37523809 energy(sigma->0) = -91.36556458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1077367E-03 (-0.1428360E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0618624 magnetization
Broyden mixing:
rms(total) = 0.47689E-03 rms(broyden)= 0.47666E-03
rms(prec ) = 0.63166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.5821 4.2784 2.6968 2.3333 1.8390 0.9969 0.9969 1.1995 1.1995 1.1889
1.1889 0.9583 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.43437339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76390268
PAW double counting = 5888.54446278 -5827.09397705
entropy T*S EENTRO = 0.01451380
eigenvalues EBANDS = -566.40688196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083556 eV
energy without entropy = -91.37534936 energy(sigma->0) = -91.36567349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3666018E-04 (-0.6206515E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0617530 magnetization
Broyden mixing:
rms(total) = 0.30362E-03 rms(broyden)= 0.30347E-03
rms(prec ) = 0.40592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
7.6574 4.5250 2.6409 2.4796 1.9896 1.0207 1.0207 1.2744 1.2744 1.1749
1.1749 1.0819 0.9338 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.44244002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76460697
PAW double counting = 5888.86661351 -5827.41622584
entropy T*S EENTRO = 0.01451177
eigenvalues EBANDS = -566.39945618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36087222 eV
energy without entropy = -91.37538399 energy(sigma->0) = -91.36570948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2109237E-04 (-0.5115331E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0617837 magnetization
Broyden mixing:
rms(total) = 0.19158E-03 rms(broyden)= 0.19128E-03
rms(prec ) = 0.25445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0226
7.8953 4.8020 2.7317 2.7317 2.1109 1.7397 1.0132 1.0132 1.2030 1.2030
1.1013 1.1013 0.9223 0.9223 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.43055127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76407865
PAW double counting = 5888.48634524 -5827.03582772
entropy T*S EENTRO = 0.01450713
eigenvalues EBANDS = -566.41096293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36089331 eV
energy without entropy = -91.37540045 energy(sigma->0) = -91.36572902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7290964E-05 (-0.1541861E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0617837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.61636638
-Hartree energ DENC = -3035.43034832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76405051
PAW double counting = 5888.45365727 -5827.00312657
entropy T*S EENTRO = 0.01450761
eigenvalues EBANDS = -566.41115868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36090060 eV
energy without entropy = -91.37540821 energy(sigma->0) = -91.36573647
--------------------------------------------------------------------------------------------------------
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 -79.7028 2 -79.7074 3 -79.7130 4 -79.7257 5 -93.1442
6 -93.1415 7 -93.1626 8 -93.1499 9 -39.6730 10 -39.6453
11 -39.7022 12 -39.6475 13 -39.7015 14 -39.7026 15 -40.3714
16 -39.6912 17 -39.6709 18 -40.3746
E-fermi : -5.7184 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3105 2.00000
2 -23.7912 2.00000
3 -23.7798 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.049 0.024 -0.004 -0.061 -0.031 0.005
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-0.019 0.024 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.004 -0.037 0.065 -10.349 0.050 -0.087 12.794
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0.024 -0.031 -0.017 12.668 -0.087 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.124 2.260 -0.029 0.073 0.276 -0.018 0.051
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-0.005 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 116.73333 1223.40015 -272.51921 -37.87467 -40.88376 -737.50812
Hartree 816.80677 1674.32521 544.29926 -33.20248 -25.74604 -476.09293
E(xc) -204.52302 -203.94301 -204.73926 0.05038 -0.09977 -0.67559
Local -1512.63770 -3455.94834 -860.30130 72.97007 62.83224 1187.74260
n-local 14.94048 14.23504 15.17658 -0.43684 0.35539 1.03233
augment 7.63290 6.97603 7.94552 0.00696 0.04794 0.79954
Kinetic 750.30882 730.55106 759.33494 -1.79282 3.47837 24.70550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2053552 -2.8707987 -3.2704284 -0.2793849 -0.0156199 0.0033300
in kB -5.1355475 -4.5995287 -5.2398062 -0.4476241 -0.0250258 0.0053353
external PRESSURE = -4.9916275 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.183E+03 0.582E+02 0.369E+02 -.198E+03 -.660E+02 -.113E+01 0.156E+02 0.774E+01 0.705E-04 0.121E-03 0.196E-03
-.126E+03 -.452E+02 0.164E+03 0.130E+03 0.472E+02 -.182E+03 -.394E+01 -.186E+01 0.184E+02 0.223E-03 0.223E-03 -.478E-03
0.815E+02 0.589E+02 -.189E+03 -.788E+02 -.651E+02 0.208E+03 -.272E+01 0.601E+01 -.191E+02 -.932E-04 -.822E-04 0.761E-03
0.881E+02 -.157E+03 0.152E+02 -.100E+03 0.166E+03 -.230E+02 0.120E+02 -.908E+01 0.787E+01 -.960E-04 0.336E-03 0.854E-04
0.114E+03 0.139E+03 -.185E+02 -.117E+03 -.141E+03 0.182E+02 0.232E+01 0.246E+01 0.342E+00 -.956E-03 0.407E-03 0.106E-02
-.165E+03 0.816E+02 0.403E+02 0.169E+03 -.826E+02 -.402E+02 -.352E+01 0.852E+00 -.289E-02 0.779E-03 0.932E-03 -.446E-03
0.107E+03 -.925E+02 -.131E+03 -.109E+03 0.941E+02 0.133E+03 0.170E+01 -.142E+01 -.234E+01 0.141E-03 -.458E-03 0.115E-03
-.764E+02 -.155E+03 0.584E+02 0.779E+02 0.158E+03 -.591E+02 -.151E+01 -.314E+01 0.709E+00 0.303E-04 -.263E-03 -.993E-04
0.903E+01 0.410E+02 -.308E+02 -.900E+01 -.435E+02 0.327E+02 -.383E-01 0.256E+01 -.194E+01 -.629E-04 -.459E-04 0.790E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.242E+01 0.635E-01 0.201E+01 -.823E-04 -.596E-06 0.363E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.637E-04 0.432E-05 -.867E-04
-.454E+02 0.851E+01 -.283E+02 0.476E+02 -.847E+01 0.307E+02 -.210E+01 -.686E-01 -.235E+01 0.743E-04 0.497E-04 0.383E-04
0.507E+02 -.166E+02 -.869E+01 -.537E+02 0.172E+02 0.840E+01 0.311E+01 -.637E+00 0.301E+00 -.402E-05 -.147E-04 0.601E-04
-.618E+01 -.239E+02 -.486E+02 0.740E+01 0.251E+02 0.513E+02 -.123E+01 -.120E+01 -.269E+01 0.501E-05 0.432E-05 0.372E-04
0.645E+00 -.129E+02 0.210E+02 0.139E+01 0.162E+02 -.237E+02 -.216E+01 -.339E+01 0.285E+01 0.236E-04 -.342E-04 0.332E-04
0.311E+01 -.323E+02 0.427E+02 -.392E+01 0.340E+02 -.454E+02 0.822E+00 -.169E+01 0.265E+01 0.226E-04 0.244E-04 -.340E-04
-.390E+02 -.329E+02 -.185E+02 0.412E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.173E+01 -.274E-04 0.650E-05 0.129E-05
0.212E+02 0.595E+01 -.518E+01 -.232E+02 -.918E+01 0.785E+01 0.217E+01 0.342E+01 -.283E+01 0.521E-04 0.881E-05 0.239E-04
-----------------------------------------------------------------------------------------------
-.282E+01 -.856E+01 -.125E+02 0.213E-13 0.853E-13 -.364E-13 0.280E+01 0.855E+01 0.125E+02 0.164E-03 0.122E-02 0.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71853 2.15936 4.94035 0.177273 0.037054 -0.090048
5.69198 4.51781 4.02283 -0.049024 0.126753 -0.002657
3.22944 3.49512 6.76957 0.006368 -0.157220 -0.038719
3.75396 5.78136 5.43112 -0.042602 0.003511 0.050486
3.33446 2.15049 5.81687 -0.103643 0.070836 0.107970
6.05982 2.97615 4.44598 -0.077371 -0.102249 0.050548
2.99477 5.11964 6.73354 0.051529 0.098844 -0.105400
5.11186 5.97417 4.52487 -0.012048 -0.076175 0.026653
3.35009 0.96683 6.71470 -0.004915 0.031788 -0.008233
2.18269 2.12389 4.86859 0.027252 -0.012822 0.033645
6.59440 2.29224 3.24348 -0.004516 -0.019293 -0.005384
7.04803 3.00850 5.55992 0.017876 -0.027755 0.019110
1.54361 5.41732 6.59492 0.014380 0.002292 0.004892
3.56731 5.68264 7.98533 -0.009956 -0.007744 0.007920
3.18087 9.08763 4.28151 -0.122960 -0.175011 0.146083
4.74154 6.74555 3.31585 0.013567 0.022674 -0.026729
6.15010 6.66348 5.34344 0.002832 -0.010891 -0.012599
2.84739 8.56301 4.71771 0.115957 0.195409 -0.157538
-----------------------------------------------------------------------------------
total drift: -0.022150 -0.010586 0.012861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3609006036 eV
energy without entropy= -91.3754082139 energy(sigma->0) = -91.36573647
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.672 0.954 0.305 1.931
6 0.672 0.956 0.306 1.934
7 0.673 0.956 0.306 1.934
8 0.672 0.955 0.305 1.932
9 0.152 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 0.155 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
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): 157.482
User time (sec): 156.606
System time (sec): 0.876
Elapsed time (sec): 157.662
Maximum memory used (kb): 890416.
Average memory used (kb): N/A
Minor page faults: 175976
Major page faults: 0
Voluntary context switches: 2757