iterations/neb0_image09_iter105_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:22:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.562 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.65 5 1.65
4 0.370 0.583 0.540- 8 1.64 7 1.64
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.881 0.415- 18 0.74
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.481- 15 0.74
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)
0.471887520 0.214199090 0.494541860
0.561558130 0.452213490 0.400985870
0.327563560 0.353584020 0.676181080
0.369546220 0.583307150 0.539503340
0.335416570 0.216098160 0.585763430
0.603238740 0.299467030 0.444805130
0.296790470 0.515081020 0.670272880
0.507179980 0.598940300 0.451052560
0.339237600 0.101427130 0.679862570
0.218167010 0.210221570 0.494225330
0.659024350 0.232131540 0.325028080
0.702028140 0.306529370 0.556213890
0.150377260 0.538155860 0.656863920
0.351416820 0.575139540 0.794961320
0.322956750 0.881176910 0.414955380
0.476664940 0.678625390 0.329681510
0.611776730 0.663836010 0.534814160
0.305255380 0.852384390 0.481345650
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)
0.47188752 0.21419909 0.49454186
0.56155813 0.45221349 0.40098587
0.32756356 0.35358402 0.67618108
0.36954622 0.58330715 0.53950334
0.33541657 0.21609816 0.58576343
0.60323874 0.29946703 0.44480513
0.29679047 0.51508102 0.67027288
0.50717998 0.59894030 0.45105256
0.33923760 0.10142713 0.67986257
0.21816701 0.21022157 0.49422533
0.65902435 0.23213154 0.32502808
0.70202814 0.30652937 0.55621389
0.15037726 0.53815586 0.65686392
0.35141682 0.57513954 0.79496132
0.32295675 0.88117691 0.41495538
0.47666494 0.67862539 0.32968151
0.61177673 0.66383601 0.53481416
0.30525538 0.85238439 0.48134565
position of ions in cartesian coordinates (Angst):
4.71887520 2.14199090 4.94541860
5.61558130 4.52213490 4.00985870
3.27563560 3.53584020 6.76181080
3.69546220 5.83307150 5.39503340
3.35416570 2.16098160 5.85763430
6.03238740 2.99467030 4.44805130
2.96790470 5.15081020 6.70272880
5.07179980 5.98940300 4.51052560
3.39237600 1.01427130 6.79862570
2.18167010 2.10221570 4.94225330
6.59024350 2.32131540 3.25028080
7.02028140 3.06529370 5.56213890
1.50377260 5.38155860 6.56863920
3.51416820 5.75139540 7.94961320
3.22956750 8.81176910 4.14955380
4.76664940 6.78625390 3.29681510
6.11776730 6.63836010 5.34814160
3.05255380 8.52384390 4.81345650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 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) : 0.3747306E+03 (-0.1428251E+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 = 1077.51011481
-Hartree energ DENC = -2868.65104026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09302730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854581
eigenvalues EBANDS = -266.96486541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.73060025 eV
energy without entropy = 374.71205444 energy(sigma->0) = 374.72441831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722536E+03 (-0.3599152E+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 = 1077.51011481
-Hartree energ DENC = -2868.65104026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09302730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00406366
eigenvalues EBANDS = -639.20395138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47703213 eV
energy without entropy = 2.47296847 energy(sigma->0) = 2.47567757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9930245E+02 (-0.9896677E+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 = 1077.51011481
-Hartree energ DENC = -2868.65104026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09302730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443856
eigenvalues EBANDS = -738.51677457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82541617 eV
energy without entropy = -96.83985473 energy(sigma->0) = -96.83022902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4431779E+01 (-0.4422642E+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 = 1077.51011481
-Hartree energ DENC = -2868.65104026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09302730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01847851
eigenvalues EBANDS = -742.95259362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25719526 eV
energy without entropy = -101.27567377 energy(sigma->0) = -101.26335476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8674228E-01 (-0.8670393E-01)
number of electron 50.0000021 magnetization
augmentation part 2.6998571 magnetization
Broyden mixing:
rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -2868.65104026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09302730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01815015
eigenvalues EBANDS = -743.03900753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34393754 eV
energy without entropy = -101.36208769 energy(sigma->0) = -101.34998759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8667691E+01 (-0.3088374E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1315041 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -2970.64261826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92936196
PAW double counting = 3157.27623171 -3095.66792457
entropy T*S EENTRO = 0.01701593
eigenvalues EBANDS = -637.73357894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67624617 eV
energy without entropy = -92.69326210 energy(sigma->0) = -92.68191814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8729702E+00 (-0.1712815E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0455775 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47965E+00
rms(prec ) = 0.58381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1118 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -2997.08881826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11337105
PAW double counting = 4876.68617080 -4815.20393053
entropy T*S EENTRO = 0.01511922
eigenvalues EBANDS = -612.47045425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80327597 eV
energy without entropy = -91.81839518 energy(sigma->0) = -91.80831571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778611E+00 (-0.5437043E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0641474 magnetization
Broyden mixing:
rms(total) = 0.16293E+00 rms(broyden)= 0.16291E+00
rms(prec ) = 0.22220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1948 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3012.81158967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42059681
PAW double counting = 5647.76374315 -5586.29371185
entropy T*S EENTRO = 0.01397488
eigenvalues EBANDS = -597.66369420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42541487 eV
energy without entropy = -91.43938975 energy(sigma->0) = -91.43007316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8208164E-01 (-0.1317630E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0666741 magnetization
Broyden mixing:
rms(total) = 0.42476E-01 rms(broyden)= 0.42455E-01
rms(prec ) = 0.85924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.4415 1.0979 1.0979 1.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3028.58164819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42207036
PAW double counting = 5949.27054188 -5887.85267358
entropy T*S EENTRO = 0.01392989
eigenvalues EBANDS = -582.76081958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34333322 eV
energy without entropy = -91.35726311 energy(sigma->0) = -91.34797652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8780306E-02 (-0.4645458E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0557989 magnetization
Broyden mixing:
rms(total) = 0.30578E-01 rms(broyden)= 0.30565E-01
rms(prec ) = 0.53581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
2.4796 2.4796 0.9507 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3038.63168177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81483447
PAW double counting = 5961.58584722 -5900.18368491
entropy T*S EENTRO = 0.01423526
eigenvalues EBANDS = -573.07936919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33455292 eV
energy without entropy = -91.34878818 energy(sigma->0) = -91.33929800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4367539E-02 (-0.1317069E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0631984 magnetization
Broyden mixing:
rms(total) = 0.14113E-01 rms(broyden)= 0.14104E-01
rms(prec ) = 0.29919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
2.8090 1.9362 1.9362 0.9515 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3039.76172426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71718384
PAW double counting = 5880.68120204 -5819.23116607
entropy T*S EENTRO = 0.01417283
eigenvalues EBANDS = -571.90385483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33892045 eV
energy without entropy = -91.35309329 energy(sigma->0) = -91.34364473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2962866E-02 (-0.2982941E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0636673 magnetization
Broyden mixing:
rms(total) = 0.11458E-01 rms(broyden)= 0.11457E-01
rms(prec ) = 0.19667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
3.6240 2.5564 1.9989 0.9785 1.0191 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3042.82343010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81735027
PAW double counting = 5897.06474751 -5835.61187983
entropy T*S EENTRO = 0.01413697
eigenvalues EBANDS = -568.94807414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34188332 eV
energy without entropy = -91.35602029 energy(sigma->0) = -91.34659564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3843301E-02 (-0.1587503E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0610381 magnetization
Broyden mixing:
rms(total) = 0.43448E-02 rms(broyden)= 0.43411E-02
rms(prec ) = 0.87886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
4.4603 2.5675 2.1503 1.4503 0.9548 1.0224 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3044.47240915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83405062
PAW double counting = 5898.87108553 -5837.41961306
entropy T*S EENTRO = 0.01417979
eigenvalues EBANDS = -567.31828635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34572662 eV
energy without entropy = -91.35990641 energy(sigma->0) = -91.35045322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3287376E-02 (-0.5679450E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0606557 magnetization
Broyden mixing:
rms(total) = 0.34586E-02 rms(broyden)= 0.34567E-02
rms(prec ) = 0.55884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
5.4672 2.6601 2.3509 1.5088 0.9192 1.0918 1.0918 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.07604126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84051631
PAW double counting = 5904.94685228 -5843.49620516
entropy T*S EENTRO = 0.01421263
eigenvalues EBANDS = -566.72361480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34901400 eV
energy without entropy = -91.36322662 energy(sigma->0) = -91.35375154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1550455E-02 (-0.1472981E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0602150 magnetization
Broyden mixing:
rms(total) = 0.34091E-02 rms(broyden)= 0.34087E-02
rms(prec ) = 0.47718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0066
6.3118 2.8286 2.3795 1.9990 1.2007 1.2007 0.9551 0.9551 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.29500622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84555991
PAW double counting = 5906.16710709 -5844.71812102
entropy T*S EENTRO = 0.01419636
eigenvalues EBANDS = -566.50956658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35056445 eV
energy without entropy = -91.36476081 energy(sigma->0) = -91.35529657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1335741E-02 (-0.3460173E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0614933 magnetization
Broyden mixing:
rms(total) = 0.19149E-02 rms(broyden)= 0.19125E-02
rms(prec ) = 0.26338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
6.8943 3.2647 2.5436 1.9681 1.1573 1.1573 1.2564 0.9532 0.9532 1.0796
1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.10274032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82927323
PAW double counting = 5898.49352137 -5837.04146592
entropy T*S EENTRO = 0.01417269
eigenvalues EBANDS = -566.68992724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35190019 eV
energy without entropy = -91.36607288 energy(sigma->0) = -91.35662442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3099253E-03 (-0.5812663E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0613642 magnetization
Broyden mixing:
rms(total) = 0.11410E-02 rms(broyden)= 0.11407E-02
rms(prec ) = 0.15100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.0551 3.5056 2.6180 2.2112 1.6176 1.1312 1.1312 1.1175 1.1175 0.8984
0.8984 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.13706778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83111129
PAW double counting = 5900.21671269 -5838.76545146
entropy T*S EENTRO = 0.01419192
eigenvalues EBANDS = -566.65697279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35221012 eV
energy without entropy = -91.36640204 energy(sigma->0) = -91.35694076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2408375E-03 (-0.4030925E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0613224 magnetization
Broyden mixing:
rms(total) = 0.10710E-02 rms(broyden)= 0.10706E-02
rms(prec ) = 0.13284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0335
7.2920 4.1534 2.6437 2.4130 1.8304 1.1592 1.1592 1.0778 1.0778 0.9072
0.9072 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.09574249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82918311
PAW double counting = 5899.56086765 -5838.10935785
entropy T*S EENTRO = 0.01419494
eigenvalues EBANDS = -566.69686232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35245096 eV
energy without entropy = -91.36664590 energy(sigma->0) = -91.35718260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6215531E-04 (-0.8035702E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0611561 magnetization
Broyden mixing:
rms(total) = 0.49009E-03 rms(broyden)= 0.48994E-03
rms(prec ) = 0.63727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0235
7.5421 4.2634 2.7297 2.3544 1.8748 1.0688 1.0688 1.1596 1.1596 1.1225
1.1225 0.9492 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.10407582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83007652
PAW double counting = 5900.44040547 -5838.98928556
entropy T*S EENTRO = 0.01419123
eigenvalues EBANDS = -566.68909096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35251311 eV
energy without entropy = -91.36670434 energy(sigma->0) = -91.35724352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3325733E-04 (-0.1410497E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0611190 magnetization
Broyden mixing:
rms(total) = 0.40318E-03 rms(broyden)= 0.40258E-03
rms(prec ) = 0.52527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
7.7748 4.5415 2.6539 2.6539 1.7967 1.5329 0.9891 0.9891 1.1322 1.1322
1.1288 1.1288 0.9307 0.9307 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.10878582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83045457
PAW double counting = 5900.59604204 -5839.14497501
entropy T*S EENTRO = 0.01418440
eigenvalues EBANDS = -566.68473253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35254637 eV
energy without entropy = -91.36673076 energy(sigma->0) = -91.35727450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1540002E-04 (-0.2907474E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0611097 magnetization
Broyden mixing:
rms(total) = 0.32965E-03 rms(broyden)= 0.32962E-03
rms(prec ) = 0.41863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9984
7.8995 4.6669 2.7299 2.6181 1.8531 1.8531 1.0474 1.0474 1.1730 1.1730
1.1000 1.1000 0.9342 0.9342 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.10630310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83033957
PAW double counting = 5900.84360300 -5839.39260905
entropy T*S EENTRO = 0.01418699
eigenvalues EBANDS = -566.68704518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35256177 eV
energy without entropy = -91.36674876 energy(sigma->0) = -91.35729077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5929217E-05 (-0.2128006E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0611097 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.51011481
-Hartree energ DENC = -3045.10832297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83046005
PAW double counting = 5900.98995968 -5839.53900959
entropy T*S EENTRO = 0.01418936
eigenvalues EBANDS = -566.68511023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35256770 eV
energy without entropy = -91.36675706 energy(sigma->0) = -91.35729749
--------------------------------------------------------------------------------------------------------
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 -79.6925 2 -79.6995 3 -79.7302 4 -79.7433 5 -93.1434
6 -93.1265 7 -93.1743 8 -93.1324 9 -39.6990 10 -39.6677
11 -39.6884 12 -39.6357 13 -39.7098 14 -39.7006 15 -40.4367
16 -39.6775 17 -39.6507 18 -40.4455
E-fermi : -5.7236 XC(G=0): -2.5950 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8014 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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-16.763 20.569 0.053 0.026 -0.003 -0.066 -0.033 0.004
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0.025 -0.033 -0.018 12.669 -0.088 0.024 -15.569 0.118
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 83.31573 1246.64231 -252.45004 -70.94205 -60.80343 -731.47868
Hartree 791.73036 1697.11872 556.25092 -53.28461 -39.72657 -473.00479
E(xc) -204.64555 -204.06007 -204.72381 -0.03902 -0.10121 -0.64340
Local -1455.68709 -3504.00706 -888.76940 123.65804 96.60277 1179.46687
n-local 15.20465 14.40282 14.83435 -0.04632 0.21842 0.69804
augment 7.62746 6.97885 7.88853 0.03569 0.07604 0.79764
Kinetic 752.03011 732.87019 756.45299 0.47288 3.69981 24.05016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8912816 -2.5211875 -2.9833939 -0.1454006 -0.0341656 -0.1141590
in kB -4.6323459 -4.0393894 -4.7799262 -0.2329576 -0.0547393 -0.1829029
external PRESSURE = -4.4838872 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.188E+03 0.587E+02 0.365E+02 -.205E+03 -.670E+02 -.103E+01 0.169E+02 0.827E+01 -.436E-04 -.323E-03 -.534E-04
-.119E+03 -.415E+02 0.168E+03 0.122E+03 0.426E+02 -.186E+03 -.247E+01 -.117E+01 0.187E+02 0.128E-03 0.185E-03 -.589E-03
0.729E+02 0.547E+02 -.191E+03 -.684E+02 -.596E+02 0.209E+03 -.455E+01 0.495E+01 -.188E+02 -.639E-04 0.565E-06 0.430E-03
0.946E+02 -.156E+03 0.193E+02 -.107E+03 0.166E+03 -.276E+02 0.128E+02 -.102E+02 0.838E+01 -.151E-03 0.211E-03 0.917E-06
0.113E+03 0.141E+03 -.243E+02 -.116E+03 -.143E+03 0.243E+02 0.250E+01 0.226E+01 0.478E-01 0.645E-04 0.105E-03 0.141E-03
-.168E+03 0.779E+02 0.406E+02 0.171E+03 -.789E+02 -.405E+02 -.338E+01 0.960E+00 -.979E-01 -.169E-03 0.293E-03 -.141E-03
0.111E+03 -.894E+02 -.130E+03 -.112E+03 0.910E+02 0.132E+03 0.175E+01 -.160E+01 -.225E+01 0.160E-03 -.238E-04 -.113E-03
-.790E+02 -.153E+03 0.585E+02 0.810E+02 0.156E+03 -.590E+02 -.191E+01 -.294E+01 0.520E+00 -.146E-03 -.301E-03 0.515E-05
0.830E+01 0.404E+02 -.323E+02 -.821E+01 -.429E+02 0.344E+02 -.869E-01 0.248E+01 -.204E+01 -.310E-04 -.539E-04 0.416E-04
0.459E+02 0.165E+02 0.253E+02 -.484E+02 -.167E+02 -.272E+02 0.249E+01 0.132E+00 0.195E+01 -.406E-04 -.273E-05 0.121E-04
-.300E+02 0.255E+02 0.394E+02 0.312E+02 -.270E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.337E-04 -.140E-04 -.771E-04
-.459E+02 0.730E+01 -.283E+02 0.480E+02 -.717E+01 0.306E+02 -.209E+01 -.145E+00 -.235E+01 0.510E-04 0.289E-04 0.439E-04
0.513E+02 -.147E+02 -.864E+01 -.544E+02 0.152E+02 0.835E+01 0.313E+01 -.494E+00 0.287E+00 -.341E-04 -.336E-05 0.446E-04
-.511E+01 -.247E+02 -.484E+02 0.628E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.114E-04 0.333E-04 0.493E-04
0.482E+01 -.128E+02 0.283E+02 -.357E+01 0.149E+02 -.331E+02 -.121E+01 -.197E+01 0.459E+01 0.456E-04 -.315E-06 0.257E-04
0.867E+00 -.322E+02 0.427E+02 -.155E+01 0.339E+02 -.454E+02 0.661E+00 -.173E+01 0.264E+01 0.125E-04 0.378E-04 -.487E-04
-.399E+02 -.321E+02 -.191E+02 0.421E+02 0.335E+02 0.209E+02 -.222E+01 -.138E+01 -.177E+01 -.401E-05 0.168E-04 0.187E-04
0.166E+02 -.284E+01 -.125E+02 -.179E+02 0.784E+00 0.173E+02 0.123E+01 0.201E+01 -.457E+01 0.501E-04 0.579E-05 0.234E-04
-----------------------------------------------------------------------------------------------
-.327E+01 -.829E+01 -.135E+02 -.711E-14 -.988E-14 -.391E-13 0.325E+01 0.825E+01 0.135E+02 -.126E-03 0.195E-03 -.185E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71888 2.14199 4.94542 0.038522 -0.005969 -0.018666
5.61558 4.52213 4.00986 -0.021105 -0.007445 -0.009263
3.27564 3.53584 6.76181 -0.008287 0.009995 0.011190
3.69546 5.83307 5.39503 -0.043209 -0.013206 0.018238
3.35417 2.16098 5.85763 -0.014347 0.022420 0.022603
6.03239 2.99467 4.44805 0.009165 -0.011650 -0.003638
2.96790 5.15081 6.70273 0.006939 0.008413 -0.010710
5.07180 5.98940 4.51053 0.051528 0.014085 -0.044402
3.39238 1.01427 6.79863 0.003498 -0.016802 -0.000546
2.18167 2.10222 4.94225 -0.015335 -0.020103 -0.004262
6.59024 2.32132 3.25028 -0.005655 -0.024961 -0.003020
7.02028 3.06529 5.56214 0.008410 -0.012084 0.007723
1.50377 5.38156 6.56864 0.024105 0.001689 -0.010658
3.51417 5.75140 7.94961 -0.004611 -0.012913 -0.005905
3.22957 8.81177 4.14955 0.039135 0.129360 -0.182863
4.76665 6.78625 3.29682 -0.022206 -0.026016 0.018163
6.11777 6.63836 5.34814 0.022965 0.015115 0.032500
3.05255 8.52384 4.81346 -0.069511 -0.049928 0.183517
-----------------------------------------------------------------------------------
total drift: -0.022489 -0.034883 -0.005205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3525676983 eV
energy without entropy= -91.3667570586 energy(sigma->0) = -91.35729749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.236 2.975 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.672 0.957 0.307 1.936
7 0.673 0.955 0.305 1.933
8 0.673 0.957 0.306 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.514
User time (sec): 157.706
System time (sec): 0.808
Elapsed time (sec): 158.696
Maximum memory used (kb): 891960.
Average memory used (kb): N/A
Minor page faults: 151637
Major page faults: 0
Voluntary context switches: 2164