./iterations/neb0_image09_iter77_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 00:04:07
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 0.213 0.495- 5 1.64 6 1.64
2 0.560 0.452 0.402- 6 1.64 8 1.64
3 0.329 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.585 0.538- 7 1.64 8 1.65
5 0.336 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 2 1.64 1 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472319630 0.213221860 0.494897110
0.559727210 0.451642520 0.401841910
0.328609350 0.355023200 0.675260940
0.368148230 0.584778880 0.538484490
0.336116810 0.216317160 0.586417970
0.603150040 0.299336530 0.444936990
0.296858050 0.516105620 0.669148930
0.507042480 0.599375430 0.450767010
0.339869740 0.102211920 0.681200940
0.218419400 0.209198140 0.495613380
0.658995160 0.232396580 0.324891950
0.701729950 0.305935970 0.556606790
0.150378260 0.538124290 0.655709800
0.351319700 0.576281870 0.793940670
0.323555970 0.878387090 0.413463280
0.475661250 0.678571180 0.329834980
0.611212240 0.663626400 0.535877130
0.306972680 0.851983300 0.482163690
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)
0.47231963 0.21322186 0.49489711
0.55972721 0.45164252 0.40184191
0.32860935 0.35502320 0.67526094
0.36814823 0.58477888 0.53848449
0.33611681 0.21631716 0.58641797
0.60315004 0.29933653 0.44493699
0.29685805 0.51610562 0.66914893
0.50704248 0.59937543 0.45076701
0.33986974 0.10221192 0.68120094
0.21841940 0.20919814 0.49561338
0.65899516 0.23239658 0.32489195
0.70172995 0.30593597 0.55660679
0.15037826 0.53812429 0.65570980
0.35131970 0.57628187 0.79394067
0.32355597 0.87838709 0.41346328
0.47566125 0.67857118 0.32983498
0.61121224 0.66362640 0.53587713
0.30697268 0.85198330 0.48216369
position of ions in cartesian coordinates (Angst):
4.72319630 2.13221860 4.94897110
5.59727210 4.51642520 4.01841910
3.28609350 3.55023200 6.75260940
3.68148230 5.84778880 5.38484490
3.36116810 2.16317160 5.86417970
6.03150040 2.99336530 4.44936990
2.96858050 5.16105620 6.69148930
5.07042480 5.99375430 4.50767010
3.39869740 1.02211920 6.81200940
2.18419400 2.09198140 4.95613380
6.58995160 2.32396580 3.24891950
7.01729950 3.05935970 5.56606790
1.50378260 5.38124290 6.55709800
3.51319700 5.76281870 7.93940670
3.23555970 8.78387090 4.13463280
4.75661250 6.78571180 3.29834980
6.11212240 6.63626400 5.35877130
3.06972680 8.51983300 4.82163690
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4064 (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) : 0.3748332E+03 (-0.1428154E+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 = 1080.65345753
-Hartree energ DENC = -2871.86256981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09820289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01748750
eigenvalues EBANDS = -266.79818386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.83321224 eV
energy without entropy = 374.81572474 energy(sigma->0) = 374.82738307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722627E+03 (-0.3598919E+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 = 1080.65345753
-Hartree energ DENC = -2871.86256981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09820289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00544574
eigenvalues EBANDS = -639.04887817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.57047616 eV
energy without entropy = 2.56503042 energy(sigma->0) = 2.56866091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9926603E+02 (-0.9892724E+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 = 1080.65345753
-Hartree energ DENC = -2871.86256981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09820289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454832
eigenvalues EBANDS = -738.32401069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69555378 eV
energy without entropy = -96.71010210 energy(sigma->0) = -96.70040322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4541438E+01 (-0.4532121E+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 = 1080.65345753
-Hartree energ DENC = -2871.86256981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09820289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01885252
eigenvalues EBANDS = -742.86975276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23699165 eV
energy without entropy = -101.25584417 energy(sigma->0) = -101.24327583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8959816E-01 (-0.8956069E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6990313 magnetization
Broyden mixing:
rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -2871.86256981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09820289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851491
eigenvalues EBANDS = -742.95901332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32658981 eV
energy without entropy = -101.34510473 energy(sigma->0) = -101.33276145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8659728E+01 (-0.3085482E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1313193 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13232E+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 = 1080.65345753
-Hartree energ DENC = -2973.88870589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92671826
PAW double counting = 3158.21660906 -3096.60858731
entropy T*S EENTRO = 0.01746088
eigenvalues EBANDS = -637.61896591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66686219 eV
energy without entropy = -92.68432307 energy(sigma->0) = -92.67268248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667276E+00 (-0.1724990E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0446732 magnetization
Broyden mixing:
rms(total) = 0.47986E+00 rms(broyden)= 0.47980E+00
rms(prec ) = 0.58391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1149 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3000.44874355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10991446
PAW double counting = 4879.75971248 -4818.27869927
entropy T*S EENTRO = 0.01560774
eigenvalues EBANDS = -612.24653522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80013462 eV
energy without entropy = -91.81574236 energy(sigma->0) = -91.80533720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3771386E+00 (-0.5444464E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0639578 magnetization
Broyden mixing:
rms(total) = 0.16301E+00 rms(broyden)= 0.16299E+00
rms(prec ) = 0.22254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1951 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3016.10184776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40856828
PAW double counting = 5650.57484832 -5589.10466761
entropy T*S EENTRO = 0.01441507
eigenvalues EBANDS = -597.50292108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42299606 eV
energy without entropy = -91.43741113 energy(sigma->0) = -91.42780108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8285411E-01 (-0.1310241E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0660502 magnetization
Broyden mixing:
rms(total) = 0.42347E-01 rms(broyden)= 0.42325E-01
rms(prec ) = 0.86006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.4471 1.0969 1.0969 1.6989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3031.95667589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41323847
PAW double counting = 5953.63093725 -5892.21398363
entropy T*S EENTRO = 0.01440733
eigenvalues EBANDS = -582.51667420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34014195 eV
energy without entropy = -91.35454928 energy(sigma->0) = -91.34494439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8963486E-02 (-0.4591816E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0553888 magnetization
Broyden mixing:
rms(total) = 0.30402E-01 rms(broyden)= 0.30390E-01
rms(prec ) = 0.53493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.4969 2.4969 0.9546 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3042.02708581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80594523
PAW double counting = 5966.77009210 -5905.36788137
entropy T*S EENTRO = 0.01476783
eigenvalues EBANDS = -572.81562517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33117846 eV
energy without entropy = -91.34594630 energy(sigma->0) = -91.33610107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4630250E-02 (-0.1353889E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0629768 magnetization
Broyden mixing:
rms(total) = 0.15020E-01 rms(broyden)= 0.15012E-01
rms(prec ) = 0.30294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
2.8108 1.9672 1.9672 0.9500 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3043.20256626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70440739
PAW double counting = 5882.09597315 -5820.64501908
entropy T*S EENTRO = 0.01469346
eigenvalues EBANDS = -571.59190610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33580871 eV
energy without entropy = -91.35050218 energy(sigma->0) = -91.34070653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2918858E-02 (-0.3019233E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0632108 magnetization
Broyden mixing:
rms(total) = 0.11437E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.19586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
3.6089 2.5387 2.0258 0.9900 0.9900 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3046.26077484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80758170
PAW double counting = 5902.19359186 -5840.74063151
entropy T*S EENTRO = 0.01464424
eigenvalues EBANDS = -568.64174775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33872757 eV
energy without entropy = -91.35337181 energy(sigma->0) = -91.34360898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3752412E-02 (-0.1617586E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0604587 magnetization
Broyden mixing:
rms(total) = 0.43704E-02 rms(broyden)= 0.43665E-02
rms(prec ) = 0.88674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
4.3741 2.5307 2.2161 1.4670 0.9553 1.0497 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3047.89908858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82578190
PAW double counting = 5903.90581826 -5842.45456404
entropy T*S EENTRO = 0.01469320
eigenvalues EBANDS = -567.02372946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34247998 eV
energy without entropy = -91.35717319 energy(sigma->0) = -91.34737772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3486901E-02 (-0.6249878E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0602715 magnetization
Broyden mixing:
rms(total) = 0.33740E-02 rms(broyden)= 0.33721E-02
rms(prec ) = 0.54789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
5.5033 2.6551 2.3548 1.5595 0.9189 1.0830 1.0830 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.49125668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83045340
PAW double counting = 5909.60039015 -5848.14959087
entropy T*S EENTRO = 0.01472771
eigenvalues EBANDS = -566.43929932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34596688 eV
energy without entropy = -91.36069459 energy(sigma->0) = -91.35087612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1365958E-02 (-0.1416407E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0597248 magnetization
Broyden mixing:
rms(total) = 0.35638E-02 rms(broyden)= 0.35634E-02
rms(prec ) = 0.49263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
6.0190 2.7267 2.2744 1.8904 1.2389 1.2389 0.9509 0.9509 1.1291 1.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.70354585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83585384
PAW double counting = 5911.05130234 -5849.60238268
entropy T*S EENTRO = 0.01470703
eigenvalues EBANDS = -566.23187625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34733284 eV
energy without entropy = -91.36203987 energy(sigma->0) = -91.35223519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1330394E-02 (-0.3626668E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0609181 magnetization
Broyden mixing:
rms(total) = 0.21076E-02 rms(broyden)= 0.21050E-02
rms(prec ) = 0.29141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9992
6.8722 3.1847 2.5192 1.9800 1.1477 1.1477 0.9463 0.9995 1.1180 1.0382
1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.53450394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82083867
PAW double counting = 5903.01327888 -5841.56144144
entropy T*S EENTRO = 0.01466803
eigenvalues EBANDS = -566.39011216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34866324 eV
energy without entropy = -91.36333127 energy(sigma->0) = -91.35355258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2974157E-03 (-0.5030081E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0608864 magnetization
Broyden mixing:
rms(total) = 0.13182E-02 rms(broyden)= 0.13180E-02
rms(prec ) = 0.17460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.0090 3.2757 2.5246 2.1482 1.0562 1.0562 1.3601 1.1337 1.1337 0.9254
0.9254 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.55109791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82133403
PAW double counting = 5904.80708832 -5843.35592712
entropy T*S EENTRO = 0.01468875
eigenvalues EBANDS = -566.37365545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34896065 eV
energy without entropy = -91.36364940 energy(sigma->0) = -91.35385690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2422384E-03 (-0.5090402E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0609640 magnetization
Broyden mixing:
rms(total) = 0.12781E-02 rms(broyden)= 0.12776E-02
rms(prec ) = 0.15963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0028
7.2656 3.9761 2.5268 2.4385 1.8136 1.1222 1.1222 1.0456 1.0456 0.9056
0.9056 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.50202021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81872453
PAW double counting = 5904.17023112 -5842.71864334
entropy T*S EENTRO = 0.01469609
eigenvalues EBANDS = -566.42079981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34920289 eV
energy without entropy = -91.36389898 energy(sigma->0) = -91.35410159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1196456E-03 (-0.1391386E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0607440 magnetization
Broyden mixing:
rms(total) = 0.56547E-03 rms(broyden)= 0.56532E-03
rms(prec ) = 0.72789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
7.6046 4.2952 2.7213 2.3915 1.9031 0.9754 0.9754 1.1551 1.1551 1.0331
1.0331 0.9467 0.9467 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.51574423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82013937
PAW double counting = 5905.29305656 -5843.84201097
entropy T*S EENTRO = 0.01469507
eigenvalues EBANDS = -566.40806706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34932254 eV
energy without entropy = -91.36401761 energy(sigma->0) = -91.35422089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3789509E-04 (-0.9842142E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0605786 magnetization
Broyden mixing:
rms(total) = 0.17679E-03 rms(broyden)= 0.17604E-03
rms(prec ) = 0.26454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0521
7.8185 4.6902 2.7411 2.7411 1.9090 1.9090 0.9823 0.9823 1.1222 1.1222
1.0336 1.0336 0.9136 0.9136 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.52803497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82108321
PAW double counting = 5905.76878582 -5844.31796375
entropy T*S EENTRO = 0.01469071
eigenvalues EBANDS = -566.39653016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34936043 eV
energy without entropy = -91.36405114 energy(sigma->0) = -91.35425733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.2758789E-04 (-0.4884727E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0605953 magnetization
Broyden mixing:
rms(total) = 0.21754E-03 rms(broyden)= 0.21745E-03
rms(prec ) = 0.26849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0305
7.8975 4.9147 2.8013 2.8013 2.2156 1.8359 0.9823 0.9823 1.1561 1.1561
1.0430 1.0430 0.9494 0.9494 0.9413 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.51861660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82056028
PAW double counting = 5905.68205760 -5844.23115073
entropy T*S EENTRO = 0.01468853
eigenvalues EBANDS = -566.40553581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34938802 eV
energy without entropy = -91.36407655 energy(sigma->0) = -91.35428420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3415806E-05 (-0.9215129E-07)
number of electron 49.9999980 magnetization
augmentation part 2.0605953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.65345753
-Hartree energ DENC = -3048.52244343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82079836
PAW double counting = 5905.68442517 -5844.23351969
entropy T*S EENTRO = 0.01468946
eigenvalues EBANDS = -566.40195003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34939143 eV
energy without entropy = -91.36408090 energy(sigma->0) = -91.35428792
--------------------------------------------------------------------------------------------------------
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 -79.6811 2 -79.7241 3 -79.7155 4 -79.7149 5 -93.1354
6 -93.1345 7 -93.1285 8 -93.1578 9 -39.6913 10 -39.6578
11 -39.6975 12 -39.6410 13 -39.6723 14 -39.6665 15 -40.3669
16 -39.7310 17 -39.6892 18 -40.3764
E-fermi : -5.7277 XC(G=0): -2.5952 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7962 2.00000
3 -23.7870 2.00000
4 -23.2396 2.00000
5 -14.2767 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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-16.760 20.565 0.054 0.026 -0.004 -0.068 -0.033 0.005
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-0.020 0.026 0.013 -10.253 0.066 -0.017 12.666 -0.088
0.003 -0.004 -0.036 0.066 -10.341 0.049 -0.088 12.782
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total augmentation occupancy for first ion, spin component: 1
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0.148 0.137 2.265 -0.029 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 79.09391 1258.29857 -256.74114 -78.76535 -64.37819 -726.88174
Hartree 789.05152 1705.87412 553.59104 -58.16655 -42.01413 -470.85848
E(xc) -204.63397 -204.04468 -204.71558 -0.04920 -0.09019 -0.63602
Local -1448.99220 -3524.23111 -881.93314 135.97605 102.64031 1173.14809
n-local 15.23382 14.52723 14.98327 -0.06735 0.05137 0.75077
augment 7.62499 6.96354 7.88914 0.04846 0.08319 0.78119
Kinetic 752.15298 732.62109 756.37322 0.88796 3.51873 23.53892
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9358914 -2.4581846 -3.0201350 -0.1359740 -0.1889118 -0.1572787
in kB -4.7038187 -3.9384476 -4.8387918 -0.2178545 -0.3026703 -0.2519884
external PRESSURE = -4.4936860 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.189E+03 0.583E+02 0.371E+02 -.206E+03 -.666E+02 -.115E+01 0.172E+02 0.828E+01 0.773E-04 0.250E-03 0.253E-03
-.118E+03 -.409E+02 0.167E+03 0.119E+03 0.418E+02 -.186E+03 -.162E+01 -.851E+00 0.184E+02 0.181E-03 0.197E-03 -.497E-03
0.719E+02 0.542E+02 -.190E+03 -.671E+02 -.590E+02 0.209E+03 -.478E+01 0.468E+01 -.185E+02 -.168E-04 -.117E-03 0.721E-03
0.957E+02 -.157E+03 0.216E+02 -.109E+03 0.168E+03 -.307E+02 0.131E+02 -.106E+02 0.893E+01 0.475E-04 0.164E-03 0.552E-04
0.113E+03 0.140E+03 -.263E+02 -.116E+03 -.143E+03 0.262E+02 0.249E+01 0.237E+01 0.115E+00 -.604E-03 0.549E-03 0.874E-03
-.169E+03 0.772E+02 0.413E+02 0.172E+03 -.783E+02 -.411E+02 -.333E+01 0.954E+00 -.130E+00 0.382E-03 0.934E-03 -.373E-03
0.111E+03 -.888E+02 -.131E+03 -.113E+03 0.904E+02 0.133E+03 0.164E+01 -.162E+01 -.195E+01 0.146E-03 -.643E-03 0.180E-03
-.810E+02 -.152E+03 0.584E+02 0.827E+02 0.155E+03 -.590E+02 -.182E+01 -.300E+01 0.693E+00 0.181E-03 -.478E-03 -.222E-03
0.832E+01 0.402E+02 -.326E+02 -.823E+01 -.427E+02 0.347E+02 -.838E-01 0.247E+01 -.205E+01 -.504E-04 -.592E-05 0.585E-04
0.459E+02 0.168E+02 0.249E+02 -.485E+02 -.170E+02 -.269E+02 0.250E+01 0.162E+00 0.194E+01 -.488E-04 0.121E-04 0.480E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.261E+01 0.358E-04 0.273E-04 -.573E-04
-.459E+02 0.728E+01 -.283E+02 0.480E+02 -.715E+01 0.306E+02 -.208E+01 -.129E+00 -.235E+01 0.434E-04 0.501E-04 0.216E-04
0.515E+02 -.144E+02 -.866E+01 -.547E+02 0.149E+02 0.837E+01 0.314E+01 -.473E+00 0.293E+00 -.430E-05 -.333E-04 0.524E-04
-.506E+01 -.248E+02 -.485E+02 0.621E+01 0.261E+02 0.511E+02 -.116E+01 -.128E+01 -.267E+01 0.251E-05 -.190E-04 0.327E-04
0.528E+01 -.127E+02 0.287E+02 -.423E+01 0.144E+02 -.331E+02 -.109E+01 -.174E+01 0.456E+01 0.199E-04 -.150E-04 0.515E-04
0.856E+00 -.321E+02 0.430E+02 -.154E+01 0.339E+02 -.457E+02 0.703E+00 -.174E+01 0.266E+01 0.285E-04 -.219E-05 -.245E-04
-.399E+02 -.319E+02 -.194E+02 0.421E+02 0.332E+02 0.212E+02 -.220E+01 -.136E+01 -.180E+01 -.151E-04 -.144E-04 -.133E-04
0.161E+02 -.408E+01 -.128E+02 -.172E+02 0.238E+01 0.172E+02 0.112E+01 0.178E+01 -.455E+01 0.398E-04 0.232E-04 -.218E-04
-----------------------------------------------------------------------------------------------
-.417E+01 -.837E+01 -.144E+02 -.462E-13 -.768E-13 -.249E-13 0.415E+01 0.834E+01 0.144E+02 0.447E-03 0.879E-03 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72320 2.13222 4.94897 0.049648 -0.002668 -0.033519
5.59727 4.51643 4.01842 0.029078 0.070272 -0.036654
3.28609 3.55023 6.75261 0.014330 -0.121754 -0.010239
3.68148 5.84779 5.38484 0.155767 0.057781 -0.139062
3.36117 2.16317 5.86418 -0.035183 0.047092 0.041366
6.03150 2.99337 4.44937 -0.020357 -0.073299 0.031048
2.96858 5.16106 6.69149 -0.079778 0.012663 0.108198
5.07042 5.99375 4.50767 -0.110004 -0.072089 0.115811
3.39870 1.02212 6.81201 0.010962 -0.006956 0.018142
2.18419 2.09198 4.95613 -0.019316 -0.008019 -0.014798
6.58995 2.32397 3.24892 -0.006508 -0.011475 0.003693
7.01730 3.05936 5.56607 0.016863 0.010273 -0.011705
1.50378 5.38124 6.55710 0.000752 0.003243 0.006743
3.51320 5.76282 7.93941 -0.010179 -0.010014 -0.011604
3.23556 8.78387 4.13463 -0.037468 0.015365 0.109812
4.75661 6.78571 3.29835 0.022766 0.013299 -0.050953
6.11212 6.63626 5.35877 0.014098 0.002910 -0.016609
3.06973 8.51983 4.82164 0.004530 0.073376 -0.109670
-----------------------------------------------------------------------------------
total drift: -0.019900 -0.024164 -0.010639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3493914347 eV
energy without entropy= -91.3640808990 energy(sigma->0) = -91.35428792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.957 0.307 1.936
7 0.673 0.959 0.309 1.941
8 0.673 0.955 0.304 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.592
User time (sec): 157.212
System time (sec): 1.380
Elapsed time (sec): 158.938
Maximum memory used (kb): 887488.
Average memory used (kb): N/A
Minor page faults: 171235
Major page faults: 0
Voluntary context switches: 4104