./iterations/neb0_image02_iter204_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 06:00:41
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 0.462 0.257 0.491- 6 1.63 5 1.64
2 0.529 0.488 0.369- 6 1.64 8 1.65
3 0.317 0.360 0.695- 5 1.64 7 1.65
4 0.265 0.612 0.603- 18 0.97 7 1.65
5 0.328 0.240 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.585 0.346 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.249 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.555 0.650 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.111 0.656- 5 1.49
10 0.209 0.241 0.494- 5 1.49
11 0.645 0.268 0.319- 6 1.48
12 0.684 0.375 0.537- 6 1.49
13 0.102 0.490 0.744- 7 1.48
14 0.316 0.555 0.852- 7 1.49
15 0.429 0.716 0.316- 8 1.49
16 0.664 0.681 0.263- 8 1.49
17 0.592 0.704 0.495- 8 1.50
18 0.340 0.674 0.598- 4 0.97
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)
0.462139790 0.256769780 0.490934400
0.529107040 0.487917960 0.368752310
0.316615580 0.359786750 0.694738130
0.265496630 0.611845720 0.602531240
0.328005370 0.239596800 0.583421140
0.584698420 0.345851950 0.429508280
0.248904320 0.506147980 0.727762100
0.554972800 0.650325710 0.360233400
0.339962580 0.110507910 0.655881060
0.208981780 0.241398740 0.494218370
0.644571250 0.267629870 0.318752610
0.683635710 0.375269300 0.536942140
0.102223260 0.490167870 0.743519600
0.315575340 0.555059670 0.851518990
0.428674380 0.715705990 0.316140380
0.664094040 0.681101920 0.263094750
0.591983350 0.703767440 0.495364690
0.340444510 0.673666600 0.597744500
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)
0.46213979 0.25676978 0.49093440
0.52910704 0.48791796 0.36875231
0.31661558 0.35978675 0.69473813
0.26549663 0.61184572 0.60253124
0.32800537 0.23959680 0.58342114
0.58469842 0.34585195 0.42950828
0.24890432 0.50614798 0.72776210
0.55497280 0.65032571 0.36023340
0.33996258 0.11050791 0.65588106
0.20898178 0.24139874 0.49421837
0.64457125 0.26762987 0.31875261
0.68363571 0.37526930 0.53694214
0.10222326 0.49016787 0.74351960
0.31557534 0.55505967 0.85151899
0.42867438 0.71570599 0.31614038
0.66409404 0.68110192 0.26309475
0.59198335 0.70376744 0.49536469
0.34044451 0.67366660 0.59774450
position of ions in cartesian coordinates (Angst):
4.62139790 2.56769780 4.90934400
5.29107040 4.87917960 3.68752310
3.16615580 3.59786750 6.94738130
2.65496630 6.11845720 6.02531240
3.28005370 2.39596800 5.83421140
5.84698420 3.45851950 4.29508280
2.48904320 5.06147980 7.27762100
5.54972800 6.50325710 3.60233400
3.39962580 1.10507910 6.55881060
2.08981780 2.41398740 4.94218370
6.44571250 2.67629870 3.18752610
6.83635710 3.75269300 5.36942140
1.02223260 4.90167870 7.43519600
3.15575340 5.55059670 8.51518990
4.28674380 7.15705990 3.16140380
6.64094040 6.81101920 2.63094750
5.91983350 7.03767440 4.95364690
3.40444510 6.73666600 5.97744500
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4067 (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) : 0.3669789E+03 (-0.1429800E+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 = 856.65786957
-Hartree energ DENC = -2650.75746415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84908985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370348
eigenvalues EBANDS = -271.49907309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.97894365 eV
energy without entropy = 366.97524017 energy(sigma->0) = 366.97770915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3648412E+03 (-0.3528419E+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 = 856.65786957
-Hartree energ DENC = -2650.75746415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84908985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00261859
eigenvalues EBANDS = -636.33921262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.13771923 eV
energy without entropy = 2.13510064 energy(sigma->0) = 2.13684636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9778296E+02 (-0.9745262E+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 = 856.65786957
-Hartree energ DENC = -2650.75746415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84908985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02086313
eigenvalues EBANDS = -734.14041791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64524153 eV
energy without entropy = -95.66610465 energy(sigma->0) = -95.65219590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4603348E+01 (-0.4592771E+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 = 856.65786957
-Hartree energ DENC = -2650.75746415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84908985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02841944
eigenvalues EBANDS = -738.75132229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24858959 eV
energy without entropy = -100.27700903 energy(sigma->0) = -100.25806274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8997285E-01 (-0.8993431E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6720633 magnetization
Broyden mixing:
rms(total) = 0.22261E+01 rms(broyden)= 0.22251E+01
rms(prec ) = 0.27371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2650.75746415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84908985
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02805422
eigenvalues EBANDS = -738.84092993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33856244 eV
energy without entropy = -100.36661667 energy(sigma->0) = -100.34791385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8657451E+01 (-0.3092084E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1101370 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2753.97142932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62522800
PAW double counting = 3111.06188064 -3049.48106986
entropy T*S EENTRO = 0.02382259
eigenvalues EBANDS = -632.23256427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68111147 eV
energy without entropy = -91.70493406 energy(sigma->0) = -91.68905233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8237688E+00 (-0.1833643E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0219982 magnetization
Broyden mixing:
rms(total) = 0.48441E+00 rms(broyden)= 0.48434E+00
rms(prec ) = 0.59074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1430 1.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2780.38097979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72988236
PAW double counting = 4751.34894582 -4689.88215050
entropy T*S EENTRO = 0.02258316
eigenvalues EBANDS = -606.98864447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85734265 eV
energy without entropy = -90.87992581 energy(sigma->0) = -90.86487037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3814905E+00 (-0.5550642E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0455622 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16927E+00
rms(prec ) = 0.23009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2032 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2795.21529084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95993187
PAW double counting = 5463.40151423 -5401.93584396
entropy T*S EENTRO = 0.02188757
eigenvalues EBANDS = -593.00107183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47585219 eV
energy without entropy = -90.49773976 energy(sigma->0) = -90.48314805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8584909E-01 (-0.1368565E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0490801 magnetization
Broyden mixing:
rms(total) = 0.42999E-01 rms(broyden)= 0.42975E-01
rms(prec ) = 0.85296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.3885 1.1075 1.1075 1.5182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2811.23952860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99693507
PAW double counting = 5778.07291427 -5716.66323800
entropy T*S EENTRO = 0.02160085
eigenvalues EBANDS = -577.87170743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39000309 eV
energy without entropy = -90.41160394 energy(sigma->0) = -90.39720338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5198902E-02 (-0.4936702E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0380838 magnetization
Broyden mixing:
rms(total) = 0.33081E-01 rms(broyden)= 0.33066E-01
rms(prec ) = 0.55099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.2417 2.2417 0.9160 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2820.06104578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37161567
PAW double counting = 5816.66809919 -5755.27351855
entropy T*S EENTRO = 0.02132225
eigenvalues EBANDS = -569.40429772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38480419 eV
energy without entropy = -90.40612644 energy(sigma->0) = -90.39191161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3469321E-02 (-0.7522425E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0408940 magnetization
Broyden mixing:
rms(total) = 0.12599E-01 rms(broyden)= 0.12598E-01
rms(prec ) = 0.32018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.6588 2.0287 1.0762 1.0762 1.2052 1.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2820.62946135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30183157
PAW double counting = 5762.11227755 -5700.68361242
entropy T*S EENTRO = 0.02126726
eigenvalues EBANDS = -568.80359689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38827351 eV
energy without entropy = -90.40954077 energy(sigma->0) = -90.39536260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3063243E-02 (-0.7031277E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0448954 magnetization
Broyden mixing:
rms(total) = 0.13409E-01 rms(broyden)= 0.13400E-01
rms(prec ) = 0.23999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
2.6412 2.6412 0.9720 1.1438 1.1438 1.0424 1.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2823.12244951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37635107
PAW double counting = 5761.86518369 -5700.42414134
entropy T*S EENTRO = 0.02101267
eigenvalues EBANDS = -566.40031409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39133676 eV
energy without entropy = -90.41234942 energy(sigma->0) = -90.39834098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2682393E-02 (-0.1882785E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0430534 magnetization
Broyden mixing:
rms(total) = 0.82219E-02 rms(broyden)= 0.82198E-02
rms(prec ) = 0.15261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
3.3927 2.5376 2.0261 0.9246 1.0797 1.0797 1.0599 1.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2824.15735029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37139767
PAW double counting = 5744.30022806 -5682.85664449
entropy T*S EENTRO = 0.02100841
eigenvalues EBANDS = -565.36567927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39401915 eV
energy without entropy = -90.41502756 energy(sigma->0) = -90.40102195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3135911E-02 (-0.1339079E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0417224 magnetization
Broyden mixing:
rms(total) = 0.68510E-02 rms(broyden)= 0.68486E-02
rms(prec ) = 0.10175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
4.2439 2.4366 2.4366 1.1533 1.1533 1.0457 0.8851 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2825.67064209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41295885
PAW double counting = 5755.81196734 -5694.36869124
entropy T*S EENTRO = 0.02090084
eigenvalues EBANDS = -563.89666952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39715506 eV
energy without entropy = -90.41805590 energy(sigma->0) = -90.40412201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1935586E-02 (-0.3440278E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0409287 magnetization
Broyden mixing:
rms(total) = 0.49834E-02 rms(broyden)= 0.49825E-02
rms(prec ) = 0.72441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
5.1980 2.6732 2.3882 1.4854 1.0496 1.0496 1.0779 1.0779 0.9410 0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.16860494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42520875
PAW double counting = 5758.19710443 -5696.75594775
entropy T*S EENTRO = 0.02084313
eigenvalues EBANDS = -563.41071502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39909064 eV
energy without entropy = -90.41993377 energy(sigma->0) = -90.40603835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1481729E-02 (-0.9347017E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0431625 magnetization
Broyden mixing:
rms(total) = 0.38595E-02 rms(broyden)= 0.38544E-02
rms(prec ) = 0.52910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
5.8635 2.7948 2.5959 1.7542 1.0168 1.0168 1.1312 1.1312 1.0260 0.9729
0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.03170214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40557435
PAW double counting = 5751.09260694 -5689.64667530
entropy T*S EENTRO = 0.02083878
eigenvalues EBANDS = -563.53423576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40057237 eV
energy without entropy = -90.42141115 energy(sigma->0) = -90.40751863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6822464E-03 (-0.1488686E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0428198 magnetization
Broyden mixing:
rms(total) = 0.23244E-02 rms(broyden)= 0.23241E-02
rms(prec ) = 0.29365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
6.1845 2.8918 2.2403 2.2403 1.0422 1.0422 1.1687 1.1687 1.0561 1.0561
0.9307 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.12156948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40746348
PAW double counting = 5753.84705736 -5692.40265004
entropy T*S EENTRO = 0.02086189
eigenvalues EBANDS = -563.44543860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40125462 eV
energy without entropy = -90.42211651 energy(sigma->0) = -90.40820858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2979010E-03 (-0.7959311E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0426273 magnetization
Broyden mixing:
rms(total) = 0.72862E-03 rms(broyden)= 0.72712E-03
rms(prec ) = 0.11079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.0494 3.5262 2.5346 2.2706 1.4890 1.0487 1.0487 1.1673 1.1673 1.0539
1.0539 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.06849057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40384095
PAW double counting = 5754.41770123 -5692.97299147
entropy T*S EENTRO = 0.02084164
eigenvalues EBANDS = -563.49547506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40155252 eV
energy without entropy = -90.42239416 energy(sigma->0) = -90.40849973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.1736572E-03 (-0.2718768E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0423489 magnetization
Broyden mixing:
rms(total) = 0.56959E-03 rms(broyden)= 0.56892E-03
rms(prec ) = 0.76918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
7.2978 3.9436 2.6113 2.2055 1.5939 1.0593 1.0593 1.1378 1.1378 1.1133
1.1133 0.9621 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.10463635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40600773
PAW double counting = 5756.50054408 -5695.05635444
entropy T*S EENTRO = 0.02083299
eigenvalues EBANDS = -563.46114095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40172618 eV
energy without entropy = -90.42255917 energy(sigma->0) = -90.40867051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3682832E-04 (-0.3168989E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0423407 magnetization
Broyden mixing:
rms(total) = 0.47072E-03 rms(broyden)= 0.47068E-03
rms(prec ) = 0.61367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.4939 4.2134 2.6045 2.6045 2.0888 1.0573 1.0573 1.4508 1.1889 1.1889
1.1121 1.1121 0.9243 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.09608994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40562172
PAW double counting = 5756.09627741 -5694.65197498
entropy T*S EENTRO = 0.02084437
eigenvalues EBANDS = -563.46946235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40176301 eV
energy without entropy = -90.42260738 energy(sigma->0) = -90.40871113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5592553E-04 (-0.1217736E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0423763 magnetization
Broyden mixing:
rms(total) = 0.30219E-03 rms(broyden)= 0.30194E-03
rms(prec ) = 0.38758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.7220 4.5253 2.7791 2.7791 2.0925 1.5949 1.0578 1.0578 1.0554 1.0554
1.1042 1.1042 0.9276 0.9276 0.9012 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.07678148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40502158
PAW double counting = 5754.95843423 -5693.51394395
entropy T*S EENTRO = 0.02085381
eigenvalues EBANDS = -563.48842388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40181893 eV
energy without entropy = -90.42267274 energy(sigma->0) = -90.40877020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2939163E-05 (-0.2768030E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0423763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.65786957
-Hartree energ DENC = -2826.07693896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40501558
PAW double counting = 5755.04884601 -5693.60431176
entropy T*S EENTRO = 0.02084318
eigenvalues EBANDS = -563.48829669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40182187 eV
energy without entropy = -90.42266505 energy(sigma->0) = -90.40876960
--------------------------------------------------------------------------------------------------------
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 -79.7162 2 -79.6919 3 -79.6168 4 -79.6559 5 -93.0978
6 -93.1039 7 -92.9424 8 -92.8394 9 -39.6763 10 -39.6414
11 -39.6348 12 -39.6456 13 -39.5338 14 -39.6165 15 -39.7756
16 -39.7928 17 -39.8394 18 -43.9698
E-fermi : -5.8014 XC(G=0): -2.6673 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.769 20.577 0.045 0.019 -0.006 -0.057 -0.024 0.008
-0.035 0.045 -10.254 0.025 -0.046 12.667 -0.033 0.061
-0.015 0.019 0.025 -10.266 0.068 -0.033 12.682 -0.092
0.005 -0.006 -0.046 0.068 -10.338 0.061 -0.092 12.779
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0.019 -0.024 -0.033 12.682 -0.092 0.044 -15.588 0.123
-0.006 0.008 0.061 -0.092 12.779 -0.082 0.123 -15.718
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.123 0.051 -0.017 0.049 0.021 -0.007
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0.123 0.114 2.280 -0.048 0.092 0.284 -0.033 0.062
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-0.007 -0.003 0.062 -0.094 0.398 0.018 -0.026 0.073
------------------------ 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 -25.44888 901.00811 -18.90348 -1.19189 -155.50298 -601.38972
Hartree 727.21587 1335.07991 763.79138 -36.04897 -90.73163 -430.57120
E(xc) -204.25591 -203.54332 -204.41601 0.18872 -0.15767 -0.30680
Local -1281.75671 -2789.16080 -1337.82949 50.12408 238.89765 1018.75593
n-local 16.84413 16.79557 16.24990 0.27972 -0.40734 -0.35705
augment 7.24072 6.41250 8.08918 -0.79499 0.36798 0.48643
Kinetic 749.74788 723.15397 762.63279 -12.70357 7.49207 13.24640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8798387 -2.7209988 -2.8526869 -0.1469004 -0.0419316 -0.1360214
in kB -4.6140123 -4.3595225 -4.5705103 -0.2353604 -0.0671818 -0.2179304
external PRESSURE = -4.5146817 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.165E+03 0.510E+02 0.438E+02 -.179E+03 -.571E+02 -.206E+01 0.145E+02 0.611E+01 0.103E-03 -.262E-03 0.439E-03
-.137E+02 -.408E+02 0.127E+03 -.243E+01 0.363E+02 -.137E+03 0.161E+02 0.444E+01 0.105E+02 0.608E-03 0.394E-03 0.270E-04
0.167E+02 0.678E+02 -.161E+03 -.583E+01 -.725E+02 0.177E+03 -.109E+02 0.457E+01 -.156E+02 0.197E-03 -.555E-03 0.658E-03
0.104E+03 -.144E+03 0.528E+02 -.133E+03 0.140E+03 -.757E+02 0.288E+02 0.452E+01 0.227E+02 -.738E-03 0.685E-03 -.291E-03
0.974E+02 0.144E+03 -.248E+01 -.100E+03 -.146E+03 0.216E+01 0.273E+01 0.242E+01 0.348E+00 -.918E-03 -.645E-05 0.124E-02
-.157E+03 0.609E+02 0.316E+02 0.161E+03 -.617E+02 -.317E+02 -.391E+01 0.783E+00 0.678E-01 0.124E-02 -.216E-03 0.591E-04
0.868E+02 -.483E+02 -.142E+03 -.885E+02 0.500E+02 0.144E+03 0.170E+01 -.177E+01 -.225E+01 0.136E-03 0.478E-04 -.513E-03
-.475E+02 -.142E+03 0.467E+02 0.478E+02 0.145E+03 -.469E+02 -.318E+00 -.312E+01 0.203E+00 0.543E-04 0.978E-03 0.321E-04
0.458E+01 0.451E+02 -.229E+02 -.432E+01 -.479E+02 0.245E+02 -.256E+00 0.277E+01 -.156E+01 -.742E-04 -.109E-03 0.108E-03
0.442E+02 0.166E+02 0.266E+02 -.467E+02 -.165E+02 -.286E+02 0.253E+01 -.373E-01 0.191E+01 -.112E-03 -.540E-04 0.858E-04
-.300E+02 0.280E+02 0.355E+02 0.314E+02 -.298E+02 -.380E+02 -.129E+01 0.170E+01 0.241E+01 0.949E-04 -.101E-03 -.352E-04
-.442E+02 -.245E+00 -.272E+02 0.463E+02 0.844E+00 0.295E+02 -.209E+01 -.609E+00 -.227E+01 0.112E-03 -.303E-04 0.725E-04
0.489E+02 -.514E+00 -.182E+02 -.521E+02 0.145E+00 0.185E+02 0.317E+01 0.320E+00 -.332E+00 -.699E-04 -.360E-05 0.248E-05
-.939E+01 -.190E+02 -.452E+02 0.108E+02 0.200E+02 0.479E+02 -.141E+01 -.101E+01 -.264E+01 0.188E-04 0.455E-04 0.493E-04
0.239E+02 -.291E+02 0.221E+02 -.266E+02 0.305E+02 -.231E+02 0.267E+01 -.137E+01 0.939E+00 0.255E-04 0.990E-04 0.266E-04
-.304E+02 -.193E+02 0.281E+02 0.327E+02 0.200E+02 -.301E+02 -.226E+01 -.646E+00 0.203E+01 -.516E-05 0.968E-04 -.204E-04
-.209E+02 -.285E+02 -.249E+02 0.217E+02 0.296E+02 0.276E+02 -.787E+00 -.109E+01 -.271E+01 -.326E-04 0.979E-04 0.324E-04
-.580E+02 -.759E+02 0.174E+01 0.641E+02 0.810E+02 -.228E+01 -.622E+01 -.535E+01 0.610E+00 -.485E-03 -.268E-03 0.444E-04
-----------------------------------------------------------------------------------------------
-.263E+02 -.210E+02 -.205E+02 -.114E-12 -.426E-13 0.444E-13 0.263E+02 0.210E+02 0.205E+02 0.156E-03 0.836E-03 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62140 2.56770 4.90934 -0.004807 -0.008598 -0.016291
5.29107 4.87918 3.68752 0.018030 -0.012612 -0.011260
3.16616 3.59787 6.94738 0.039816 -0.073074 -0.033593
2.65497 6.11846 6.02531 0.122813 0.293616 -0.137813
3.28005 2.39597 5.83421 -0.006663 0.041124 0.027580
5.84698 3.45852 4.29508 0.039820 0.021167 -0.025368
2.48904 5.06148 7.27762 -0.059299 -0.037590 0.100457
5.54973 6.50326 3.60233 -0.045947 0.034272 -0.011669
3.39963 1.10508 6.55881 0.007781 -0.013604 0.026084
2.08982 2.41399 4.94218 -0.042454 -0.002844 -0.026460
6.44571 2.67630 3.18753 0.027495 -0.044183 -0.031335
6.83636 3.75269 5.36942 0.016745 -0.010250 0.039977
1.02223 4.90168 7.43520 -0.022801 -0.048533 0.027561
3.15575 5.55060 8.51519 0.005061 0.046001 -0.006866
4.28674 7.15706 3.16140 -0.014130 0.000385 -0.015269
6.64094 6.81102 2.63095 -0.001150 -0.001387 0.039082
5.91983 7.03767 4.95365 0.004593 -0.013452 -0.016123
3.40445 6.73667 5.97744 -0.084904 -0.170439 0.071307
-----------------------------------------------------------------------------------
total drift: 0.012474 -0.000106 0.002642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4018218717 eV
energy without entropy= -90.4226650542 energy(sigma->0) = -90.40876960
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.243 2.949 0.010 4.203
5 0.671 0.959 0.309 1.939
6 0.670 0.961 0.311 1.943
7 0.675 0.965 0.303 1.942
8 0.687 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.337
User time (sec): 158.609
System time (sec): 0.728
Elapsed time (sec): 159.393
Maximum memory used (kb): 886868.
Average memory used (kb): N/A
Minor page faults: 176399
Major page faults: 0
Voluntary context switches: 2430