iterations/neb0_image08_iter194_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:32:39
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.590 0.457 0.413- 6 1.64 8 1.64
3 0.314 0.348 0.678- 7 1.65 5 1.65
4 0.377 0.568 0.538- 8 1.64 7 1.64
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.364 0.568 0.794- 7 1.49
15 0.314 0.899 0.470- 18 0.75
16 0.471 0.661 0.322- 8 1.48
17 0.604 0.685 0.528- 8 1.49
18 0.272 0.839 0.454- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471130690 0.227686260 0.493230670
0.589557600 0.457475730 0.413484260
0.313850620 0.348430510 0.678443340
0.377112320 0.568449440 0.537834350
0.330086570 0.219998200 0.576500520
0.612220450 0.299052850 0.449896700
0.300440070 0.512289120 0.671753570
0.512416960 0.597768420 0.449808130
0.331134580 0.097049980 0.659868610
0.218363720 0.220909840 0.478145100
0.663543580 0.231022850 0.328445170
0.708118840 0.290570540 0.563393770
0.156816180 0.550206900 0.661743800
0.363644540 0.568090550 0.794455160
0.314457220 0.898934140 0.469900190
0.471142190 0.660806000 0.321886710
0.604253940 0.685046080 0.528075040
0.271796160 0.838730450 0.454192680
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)
0.47113069 0.22768626 0.49323067
0.58955760 0.45747573 0.41348426
0.31385062 0.34843051 0.67844334
0.37711232 0.56844944 0.53783435
0.33008657 0.21999820 0.57650052
0.61222045 0.29905285 0.44989670
0.30044007 0.51228912 0.67175357
0.51241696 0.59776842 0.44980813
0.33113458 0.09704998 0.65986861
0.21836372 0.22090984 0.47814510
0.66354358 0.23102285 0.32844517
0.70811884 0.29057054 0.56339377
0.15681618 0.55020690 0.66174380
0.36364454 0.56809055 0.79445516
0.31445722 0.89893414 0.46990019
0.47114219 0.66080600 0.32188671
0.60425394 0.68504608 0.52807504
0.27179616 0.83873045 0.45419268
position of ions in cartesian coordinates (Angst):
4.71130690 2.27686260 4.93230670
5.89557600 4.57475730 4.13484260
3.13850620 3.48430510 6.78443340
3.77112320 5.68449440 5.37834350
3.30086570 2.19998200 5.76500520
6.12220450 2.99052850 4.49896700
3.00440070 5.12289120 6.71753570
5.12416960 5.97768420 4.49808130
3.31134580 0.97049980 6.59868610
2.18363720 2.20909840 4.78145100
6.63543580 2.31022850 3.28445170
7.08118840 2.90570540 5.63393770
1.56816180 5.50206900 6.61743800
3.63644540 5.68090550 7.94455160
3.14457220 8.98934140 4.69900190
4.71142190 6.60806000 3.21886710
6.04253940 6.85046080 5.28075040
2.71796160 8.38730450 4.54192680
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4055 (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) : 0.3742433E+03 (-0.1428238E+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 = 1075.15475631
-Hartree energ DENC = -2866.04050549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08174998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00911757
eigenvalues EBANDS = -267.68664117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.24329520 eV
energy without entropy = 374.23417763 energy(sigma->0) = 374.24025601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706735E+03 (-0.3583411E+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 = 1075.15475631
-Hartree energ DENC = -2866.04050549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08174998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167500
eigenvalues EBANDS = -638.35266322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56983058 eV
energy without entropy = 3.56815558 energy(sigma->0) = 3.56927225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002553E+03 (-0.9995147E+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 = 1075.15475631
-Hartree energ DENC = -2866.04050549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08174998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443881
eigenvalues EBANDS = -738.62073803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68548042 eV
energy without entropy = -96.69991923 energy(sigma->0) = -96.69029336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4584558E+01 (-0.4572498E+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 = 1075.15475631
-Hartree energ DENC = -2866.04050549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08174998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01790223
eigenvalues EBANDS = -743.20875952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27003849 eV
energy without entropy = -101.28794072 energy(sigma->0) = -101.27600590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8994431E-01 (-0.8989063E-01)
number of electron 50.0000060 magnetization
augmentation part 2.7052104 magnetization
Broyden mixing:
rms(total) = 0.22757E+01 rms(broyden)= 0.22748E+01
rms(prec ) = 0.27787E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -2866.04050549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08174998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01755802
eigenvalues EBANDS = -743.29835962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35998280 eV
energy without entropy = -101.37754082 energy(sigma->0) = -101.36583548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8701543E+01 (-0.3099214E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1374992 magnetization
Broyden mixing:
rms(total) = 0.11906E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -2968.27767391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93047716
PAW double counting = 3164.01705935 -3102.41777833
entropy T*S EENTRO = 0.02027451
eigenvalues EBANDS = -637.72070651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65844021 eV
energy without entropy = -92.67871473 energy(sigma->0) = -92.66519839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8675371E+00 (-0.1734140E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0506095 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.58278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1167 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -2994.96582802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12723996
PAW double counting = 4892.31567472 -4830.84883083
entropy T*S EENTRO = 0.01718484
eigenvalues EBANDS = -612.22625130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79090311 eV
energy without entropy = -91.80808796 energy(sigma->0) = -91.79663139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3746379E+00 (-0.5372080E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0691629 magnetization
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16256E+00
rms(prec ) = 0.22116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1946 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3010.55077632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42849995
PAW double counting = 5664.77481865 -5603.32088546
entropy T*S EENTRO = 0.01492367
eigenvalues EBANDS = -597.55275322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41626522 eV
energy without entropy = -91.43118890 energy(sigma->0) = -91.42123978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8082597E-01 (-0.1327465E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0718377 magnetization
Broyden mixing:
rms(total) = 0.41947E-01 rms(broyden)= 0.41926E-01
rms(prec ) = 0.84332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
2.4337 1.0998 1.0998 1.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3026.22392626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42986923
PAW double counting = 5966.60039020 -5905.19923724
entropy T*S EENTRO = 0.01475384
eigenvalues EBANDS = -582.74719653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33543925 eV
energy without entropy = -91.35019309 energy(sigma->0) = -91.34035720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7998182E-02 (-0.4473519E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0611148 magnetization
Broyden mixing:
rms(total) = 0.30223E-01 rms(broyden)= 0.30211E-01
rms(prec ) = 0.52578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
2.5037 2.5037 0.9558 1.1713 1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3036.07097241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81928123
PAW double counting = 5980.20309859 -5918.81750548
entropy T*S EENTRO = 0.01517128
eigenvalues EBANDS = -573.26642180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32744107 eV
energy without entropy = -91.34261235 energy(sigma->0) = -91.33249816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4794343E-02 (-0.1361072E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0686532 magnetization
Broyden mixing:
rms(total) = 0.14690E-01 rms(broyden)= 0.14681E-01
rms(prec ) = 0.29463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
2.8284 1.9607 1.9607 0.9485 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3037.22667459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72200996
PAW double counting = 5897.80810682 -5836.37400526
entropy T*S EENTRO = 0.01512960
eigenvalues EBANDS = -572.06670945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33223541 eV
energy without entropy = -91.34736501 energy(sigma->0) = -91.33727861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2867024E-02 (-0.2768248E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0685224 magnetization
Broyden mixing:
rms(total) = 0.10281E-01 rms(broyden)= 0.10281E-01
rms(prec ) = 0.18493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
3.6479 2.4883 2.1321 1.1613 1.1613 1.0079 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3040.21700680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82818522
PAW double counting = 5919.51598038 -5858.08156952
entropy T*S EENTRO = 0.01512823
eigenvalues EBANDS = -569.18572746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33510243 eV
energy without entropy = -91.35023066 energy(sigma->0) = -91.34014518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3559791E-02 (-0.1827137E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0657892 magnetization
Broyden mixing:
rms(total) = 0.46551E-02 rms(broyden)= 0.46509E-02
rms(prec ) = 0.89008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
4.0087 2.3463 2.3463 1.4705 0.9521 1.1011 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3041.92638285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84880564
PAW double counting = 5919.98837051 -5858.55547125
entropy T*S EENTRO = 0.01518678
eigenvalues EBANDS = -567.49907857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33866223 eV
energy without entropy = -91.35384901 energy(sigma->0) = -91.34372449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3572327E-02 (-0.9369301E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0670810 magnetization
Broyden mixing:
rms(total) = 0.37415E-02 rms(broyden)= 0.37389E-02
rms(prec ) = 0.58715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
5.4880 2.6662 2.3397 1.6350 1.0957 1.0957 0.9178 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.24127165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83784573
PAW double counting = 5920.71930029 -5859.28461382
entropy T*S EENTRO = 0.01521563
eigenvalues EBANDS = -567.17861824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34223455 eV
energy without entropy = -91.35745018 energy(sigma->0) = -91.34730643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9090443E-03 (-0.2194106E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0661717 magnetization
Broyden mixing:
rms(total) = 0.29298E-02 rms(broyden)= 0.29290E-02
rms(prec ) = 0.43841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
5.7701 2.7141 2.2249 1.8811 1.1380 1.1380 0.9497 0.9497 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.50858357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84687616
PAW double counting = 5924.32346769 -5862.89174200
entropy T*S EENTRO = 0.01521961
eigenvalues EBANDS = -566.91828900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34314360 eV
energy without entropy = -91.35836321 energy(sigma->0) = -91.34821680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8324606E-03 (-0.1732567E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0663966 magnetization
Broyden mixing:
rms(total) = 0.10515E-02 rms(broyden)= 0.10491E-02
rms(prec ) = 0.21972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9904
6.7567 3.1715 2.5296 1.9681 1.1663 1.1663 1.2397 0.9524 0.9524 0.9956
0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.44544595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83965181
PAW double counting = 5920.96603855 -5859.53263858
entropy T*S EENTRO = 0.01519774
eigenvalues EBANDS = -566.97668714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34397606 eV
energy without entropy = -91.35917380 energy(sigma->0) = -91.34904197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8160864E-03 (-0.8065194E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0664689 magnetization
Broyden mixing:
rms(total) = 0.13515E-02 rms(broyden)= 0.13513E-02
rms(prec ) = 0.17948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
6.9926 3.4635 2.5478 2.1546 1.7409 1.1460 1.1460 0.9510 0.9510 0.9090
0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.43865289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83803139
PAW double counting = 5920.94029545 -5859.50675909
entropy T*S EENTRO = 0.01519344
eigenvalues EBANDS = -566.98280794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34479214 eV
energy without entropy = -91.35998559 energy(sigma->0) = -91.34985662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2453434E-03 (-0.2301963E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0665562 magnetization
Broyden mixing:
rms(total) = 0.91294E-03 rms(broyden)= 0.91283E-03
rms(prec ) = 0.11729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0969
7.3863 4.2715 2.6349 2.6349 1.7850 1.0274 1.0274 1.1737 1.1737 1.2878
1.0033 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.39338910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83568356
PAW double counting = 5919.46781638 -5858.03376378
entropy T*S EENTRO = 0.01519896
eigenvalues EBANDS = -567.02649101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34503749 eV
energy without entropy = -91.36023644 energy(sigma->0) = -91.35010381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1205436E-03 (-0.3707757E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0663243 magnetization
Broyden mixing:
rms(total) = 0.65209E-03 rms(broyden)= 0.65122E-03
rms(prec ) = 0.83757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0422
7.5280 4.4078 2.5893 2.5893 1.6765 1.6765 1.0475 1.0475 1.1682 1.1682
0.9692 0.9692 0.8974 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.39603471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83622553
PAW double counting = 5920.09598719 -5858.66246963
entropy T*S EENTRO = 0.01520696
eigenvalues EBANDS = -567.02398088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34515803 eV
energy without entropy = -91.36036499 energy(sigma->0) = -91.35022702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1412894E-04 (-0.3713532E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0663559 magnetization
Broyden mixing:
rms(total) = 0.36069E-03 rms(broyden)= 0.36067E-03
rms(prec ) = 0.45644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
7.7533 4.5709 2.6197 2.6197 1.8794 1.5027 1.0922 1.0922 1.1431 1.1431
1.0023 1.0023 0.9254 0.9254 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.40002448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83651733
PAW double counting = 5920.36512299 -5858.93154339
entropy T*S EENTRO = 0.01520110
eigenvalues EBANDS = -567.02035322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34517216 eV
energy without entropy = -91.36037326 energy(sigma->0) = -91.35023919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1011113E-04 (-0.4312039E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0663411 magnetization
Broyden mixing:
rms(total) = 0.13479E-03 rms(broyden)= 0.13430E-03
rms(prec ) = 0.17806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.8287 4.6778 2.7733 2.5092 1.9116 1.1677 1.1677 1.1694 1.1694 1.1808
1.1808 1.2467 0.9443 0.9443 0.9203 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.40500835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83689163
PAW double counting = 5920.46125489 -5859.02773928
entropy T*S EENTRO = 0.01519982
eigenvalues EBANDS = -567.01568848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34518227 eV
energy without entropy = -91.36038209 energy(sigma->0) = -91.35024888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5344746E-05 (-0.6543010E-07)
number of electron 50.0000054 magnetization
augmentation part 2.0663411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.15475631
-Hartree energ DENC = -3042.40659441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83697423
PAW double counting = 5920.34528210 -5858.91181534
entropy T*S EENTRO = 0.01520150
eigenvalues EBANDS = -567.01414321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34518762 eV
energy without entropy = -91.36038912 energy(sigma->0) = -91.35025478
--------------------------------------------------------------------------------------------------------
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 -79.7230 2 -79.6895 3 -79.6931 4 -79.7673 5 -93.1491
6 -93.1348 7 -93.1714 8 -93.1502 9 -39.7051 10 -39.6651
11 -39.6901 12 -39.6282 13 -39.6965 14 -39.7036 15 -40.4376
16 -39.6657 17 -39.6768 18 -40.4389
E-fermi : -5.7087 XC(G=0): -2.6015 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3354 2.00000
2 -23.8062 2.00000
3 -23.7901 2.00000
4 -23.2459 2.00000
5 -14.3215 2.00000
6 -13.1764 2.00000
7 -12.9932 2.00000
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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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-0.020 0.025 0.012 -10.254 0.062 -0.015 12.667 -0.082
-0.000 0.000 -0.038 0.062 -10.362 0.051 -0.082 12.811
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 238.52257 1168.16219 -331.53206 -20.11261 -43.01703 -730.90974
Hartree 910.54285 1631.35440 500.50155 -24.10334 -33.06862 -474.85974
E(xc) -204.50811 -204.03824 -204.89977 0.10635 -0.00155 -0.60665
Local -1724.75725 -3358.28901 -760.20329 48.23207 76.04177 1182.41222
n-local 14.49814 14.18497 15.31930 -0.68222 0.15640 0.75530
augment 7.59366 7.05251 8.01514 -0.02175 -0.00271 0.77305
Kinetic 747.55863 731.57848 762.19953 -3.53910 -0.19919 22.34505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0164588 -2.4616477 -3.0665529 -0.1206017 -0.0909249 -0.0905182
in kB -4.8329019 -3.9439961 -4.9131615 -0.1932253 -0.1456778 -0.1450262
external PRESSURE = -4.5633532 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.177E+03 0.631E+02 0.295E+02 -.189E+03 -.711E+02 0.563E-01 0.125E+02 0.796E+01 -.945E-04 -.291E-03 0.305E-04
-.159E+03 -.523E+02 0.139E+03 0.169E+03 0.557E+02 -.153E+03 -.105E+02 -.343E+01 0.145E+02 0.165E-03 0.472E-04 -.365E-03
0.949E+02 0.641E+02 -.194E+03 -.952E+02 -.712E+02 0.215E+03 0.301E+00 0.706E+01 -.209E+02 -.920E-05 -.226E-03 0.459E-03
0.899E+02 -.147E+03 0.253E+02 -.102E+03 0.152E+03 -.344E+02 0.117E+02 -.528E+01 0.916E+01 -.163E-03 0.219E-03 0.409E-04
0.113E+03 0.142E+03 -.792E+01 -.116E+03 -.145E+03 0.762E+01 0.257E+01 0.226E+01 0.341E+00 0.138E-03 0.879E-04 0.204E-03
-.163E+03 0.902E+02 0.376E+02 0.166E+03 -.916E+02 -.374E+02 -.321E+01 0.138E+01 -.131E+00 -.232E-03 0.165E-03 -.572E-04
0.102E+03 -.993E+02 -.133E+03 -.103E+03 0.101E+03 0.135E+03 0.145E+01 -.162E+01 -.223E+01 0.165E-03 -.810E-04 -.507E-05
-.650E+02 -.159E+03 0.658E+02 0.662E+02 0.162E+03 -.667E+02 -.111E+01 -.306E+01 0.874E+00 -.122E-03 -.160E-03 0.587E-04
0.927E+01 0.422E+02 -.283E+02 -.926E+01 -.448E+02 0.302E+02 -.259E-01 0.265E+01 -.181E+01 -.334E-05 -.738E-04 0.425E-04
0.443E+02 0.150E+02 0.291E+02 -.467E+02 -.150E+02 -.313E+02 0.238E+01 -.183E-01 0.210E+01 -.177E-04 -.101E-04 0.425E-05
-.283E+02 0.266E+02 0.398E+02 0.294E+02 -.281E+02 -.424E+02 -.111E+01 0.147E+01 0.264E+01 0.841E-05 -.449E-04 -.922E-04
-.438E+02 0.121E+02 -.296E+02 0.458E+02 -.123E+02 0.320E+02 -.204E+01 0.173E+00 -.241E+01 0.232E-04 0.223E-04 0.706E-04
0.495E+02 -.191E+02 -.985E+01 -.526E+02 0.199E+02 0.962E+01 0.307E+01 -.807E+00 0.209E+00 -.265E-04 0.128E-04 0.641E-04
-.814E+01 -.243E+02 -.483E+02 0.948E+01 0.255E+02 0.509E+02 -.134E+01 -.119E+01 -.263E+01 0.261E-04 0.484E-04 0.599E-04
-.200E+01 -.165E+02 0.222E+01 0.475E+01 0.204E+02 -.121E+01 -.282E+01 -.398E+01 -.104E+01 0.628E-04 -.894E-05 0.388E-04
0.530E+01 -.296E+02 0.452E+02 -.620E+01 0.310E+02 -.480E+02 0.893E+00 -.136E+01 0.278E+01 0.879E-05 0.553E-04 -.642E-04
-.349E+02 -.371E+02 -.169E+02 0.369E+02 0.389E+02 0.185E+02 -.195E+01 -.186E+01 -.166E+01 -.424E-04 0.406E-04 0.261E-04
0.243E+02 0.612E+01 0.118E+02 -.271E+02 -.100E+02 -.128E+02 0.284E+01 0.400E+01 0.104E+01 0.903E-04 0.223E-04 0.436E-04
-----------------------------------------------------------------------------------------------
-.113E+01 -.888E+01 -.880E+01 -.355E-14 -.107E-13 -.124E-13 0.115E+01 0.890E+01 0.881E+01 -.223E-04 -.174E-03 0.560E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71131 2.27686 4.93231 0.001893 -0.064029 -0.028748
5.89558 4.57476 4.13484 -0.009520 0.032816 -0.012206
3.13851 3.48431 6.78443 0.007059 -0.029893 0.008324
3.77112 5.68449 5.37834 -0.083729 0.074091 0.029789
3.30087 2.19998 5.76501 0.014615 0.021600 0.041243
6.12220 2.99053 4.49897 0.013312 0.021688 0.031509
3.00440 5.12289 6.71754 -0.005418 0.030137 0.021734
5.12417 5.97768 4.49808 0.039410 -0.012972 -0.058881
3.31135 0.97050 6.59869 -0.014297 0.008776 -0.006300
2.18364 2.20910 4.78145 -0.009153 -0.035575 -0.011960
6.63544 2.31023 3.28445 -0.010295 -0.016084 -0.009323
7.08119 2.90571 5.63394 0.024720 -0.041598 0.023193
1.56816 5.50207 6.61744 0.038881 -0.001350 -0.024285
3.63645 5.68091 7.94455 -0.000957 -0.014895 -0.018003
3.14457 8.98934 4.69900 -0.068550 -0.078591 -0.025261
4.71142 6.60806 3.21887 -0.006295 0.016521 0.013286
6.04254 6.85046 5.28075 0.009963 -0.003957 0.007477
2.71796 8.38730 4.54193 0.058361 0.093315 0.018412
-----------------------------------------------------------------------------------
total drift: 0.018301 0.011026 0.005307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3451876156 eV
energy without entropy= -91.3603891157 energy(sigma->0) = -91.35025478
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.235 2.977 0.005 4.217
3 1.238 2.968 0.005 4.212
4 1.234 2.980 0.005 4.218
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.310 1.938
7 0.673 0.956 0.305 1.934
8 0.672 0.956 0.309 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.632
User time (sec): 158.860
System time (sec): 0.772
Elapsed time (sec): 159.748
Maximum memory used (kb): 892720.
Average memory used (kb): N/A
Minor page faults: 175850
Major page faults: 0
Voluntary context switches: 2470