iterations/neb0_image08_iter193_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 05:29:48
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 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.678- 7 1.65 5 1.65
4 0.377 0.568 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.576- 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 1.49 17 1.49 2 1.64 4 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 1.49
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)
0.471146280 0.227699510 0.493203740
0.589502960 0.457532520 0.413450640
0.313811170 0.348361870 0.678493830
0.377038250 0.568330840 0.537986390
0.330058780 0.220047490 0.576492600
0.612189560 0.299029160 0.449902650
0.300485500 0.512352450 0.671660160
0.512498870 0.597715260 0.449846190
0.331160120 0.097119260 0.659874750
0.218362900 0.220954210 0.478151960
0.663545900 0.231063450 0.328443800
0.708118710 0.290622700 0.563385020
0.156838620 0.550168260 0.661834220
0.363559960 0.568069430 0.794450260
0.314487710 0.898917870 0.469613890
0.471223080 0.660845050 0.321899730
0.604289200 0.685026460 0.528001200
0.271768680 0.838662070 0.454366740
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)
0.47114628 0.22769951 0.49320374
0.58950296 0.45753252 0.41345064
0.31381117 0.34836187 0.67849383
0.37703825 0.56833084 0.53798639
0.33005878 0.22004749 0.57649260
0.61218956 0.29902916 0.44990265
0.30048550 0.51235245 0.67166016
0.51249887 0.59771526 0.44984619
0.33116012 0.09711926 0.65987475
0.21836290 0.22095421 0.47815196
0.66354590 0.23106345 0.32844380
0.70811871 0.29062270 0.56338502
0.15683862 0.55016826 0.66183422
0.36355996 0.56806943 0.79445026
0.31448771 0.89891787 0.46961389
0.47122308 0.66084505 0.32189973
0.60428920 0.68502646 0.52800120
0.27176868 0.83866207 0.45436674
position of ions in cartesian coordinates (Angst):
4.71146280 2.27699510 4.93203740
5.89502960 4.57532520 4.13450640
3.13811170 3.48361870 6.78493830
3.77038250 5.68330840 5.37986390
3.30058780 2.20047490 5.76492600
6.12189560 2.99029160 4.49902650
3.00485500 5.12352450 6.71660160
5.12498870 5.97715260 4.49846190
3.31160120 0.97119260 6.59874750
2.18362900 2.20954210 4.78151960
6.63545900 2.31063450 3.28443800
7.08118710 2.90622700 5.63385020
1.56838620 5.50168260 6.61834220
3.63559960 5.68069430 7.94450260
3.14487710 8.98917870 4.69613890
4.71223080 6.60845050 3.21899730
6.04289200 6.85026460 5.28001200
2.71768680 8.38662070 4.54366740
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4054 (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) : 0.3742922E+03 (-0.1428268E+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 = 1075.46702822
-Hartree energ DENC = -2866.28231910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08521119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00921591
eigenvalues EBANDS = -267.71175977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.29219444 eV
energy without entropy = 374.28297853 energy(sigma->0) = 374.28912247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707133E+03 (-0.3583775E+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 = 1075.46702822
-Hartree energ DENC = -2866.28231910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08521119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168210
eigenvalues EBANDS = -638.41754647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.57887393 eV
energy without entropy = 3.57719183 energy(sigma->0) = 3.57831323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002662E+03 (-0.9996209E+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 = 1075.46702822
-Hartree energ DENC = -2866.28231910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08521119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446131
eigenvalues EBANDS = -738.69657206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68737245 eV
energy without entropy = -96.70183376 energy(sigma->0) = -96.69219289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4584202E+01 (-0.4572174E+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 = 1075.46702822
-Hartree energ DENC = -2866.28231910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08521119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794780
eigenvalues EBANDS = -743.28426038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27157429 eV
energy without entropy = -101.28952208 energy(sigma->0) = -101.27755689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8989296E-01 (-0.8983979E-01)
number of electron 50.0000061 magnetization
augmentation part 2.7052328 magnetization
Broyden mixing:
rms(total) = 0.22762E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.27792E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -2866.28231910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08521119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01760204
eigenvalues EBANDS = -743.37380759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36146724 eV
energy without entropy = -101.37906929 energy(sigma->0) = -101.36733459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8702766E+01 (-0.3098445E+01)
number of electron 50.0000055 magnetization
augmentation part 2.1375797 magnetization
Broyden mixing:
rms(total) = 0.11908E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
1.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -2968.51546159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93461546
PAW double counting = 3164.74136675 -3103.14240187
entropy T*S EENTRO = 0.02047901
eigenvalues EBANDS = -637.79947827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65870109 eV
energy without entropy = -92.67918010 energy(sigma->0) = -92.66552742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8681096E+00 (-0.1735079E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0506339 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1167 1.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -2995.22471059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13299273
PAW double counting = 4894.37293759 -4832.90670830
entropy T*S EENTRO = 0.01738851
eigenvalues EBANDS = -612.28467084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79059149 eV
energy without entropy = -91.80798000 energy(sigma->0) = -91.79638766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3746427E+00 (-0.5373859E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0692129 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22111E+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 = 1075.46702822
-Hartree energ DENC = -3010.80246380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43420367
PAW double counting = 5667.37428600 -5605.92102232
entropy T*S EENTRO = 0.01508734
eigenvalues EBANDS = -597.61821911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41594882 eV
energy without entropy = -91.43103615 energy(sigma->0) = -91.42097793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8073496E-01 (-0.1327257E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0719012 magnetization
Broyden mixing:
rms(total) = 0.41950E-01 rms(broyden)= 0.41929E-01
rms(prec ) = 0.84309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
2.4339 1.1000 1.1000 1.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3026.46617103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43537273
PAW double counting = 5969.58562704 -5908.18515096
entropy T*S EENTRO = 0.01493346
eigenvalues EBANDS = -582.82200450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33521386 eV
energy without entropy = -91.35014731 energy(sigma->0) = -91.34019167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7981968E-02 (-0.4471846E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0611663 magnetization
Broyden mixing:
rms(total) = 0.30230E-01 rms(broyden)= 0.30218E-01
rms(prec ) = 0.52566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
2.5031 2.5031 0.9556 1.1712 1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3036.31362246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82497243
PAW double counting = 5983.48822249 -5922.10334664
entropy T*S EENTRO = 0.01537689
eigenvalues EBANDS = -573.34101403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32723189 eV
energy without entropy = -91.34260878 energy(sigma->0) = -91.33235752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4783471E-02 (-0.1355773E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0686772 magnetization
Broyden mixing:
rms(total) = 0.14620E-01 rms(broyden)= 0.14612E-01
rms(prec ) = 0.29416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
2.8279 1.9589 1.9589 0.9486 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3037.46653072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72789059
PAW double counting = 5901.25081549 -5839.81752700
entropy T*S EENTRO = 0.01533108
eigenvalues EBANDS = -572.14417422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33201536 eV
energy without entropy = -91.34734644 energy(sigma->0) = -91.33712572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2883515E-02 (-0.2772150E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0685701 magnetization
Broyden mixing:
rms(total) = 0.10273E-01 rms(broyden)= 0.10273E-01
rms(prec ) = 0.18478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
3.6371 2.4866 2.1315 1.1613 1.1613 1.0070 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3040.45725703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83395523
PAW double counting = 5922.82966566 -5861.39599202
entropy T*S EENTRO = 0.01533724
eigenvalues EBANDS = -569.26278737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33489887 eV
energy without entropy = -91.35023611 energy(sigma->0) = -91.34001129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3545817E-02 (-0.1790014E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0658819 magnetization
Broyden mixing:
rms(total) = 0.46180E-02 rms(broyden)= 0.46140E-02
rms(prec ) = 0.88834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
4.0168 2.3446 2.3446 1.5008 0.9512 1.0966 1.1711 1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.15510549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85407583
PAW double counting = 5923.14649944 -5861.71426074
entropy T*S EENTRO = 0.01539799
eigenvalues EBANDS = -567.58723113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33844469 eV
energy without entropy = -91.35384268 energy(sigma->0) = -91.34357736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3591341E-02 (-0.9458969E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0671327 magnetization
Broyden mixing:
rms(total) = 0.38143E-02 rms(broyden)= 0.38118E-02
rms(prec ) = 0.59340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
5.4640 2.6628 2.3348 1.6267 1.0973 1.0973 0.9177 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.48117924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84325917
PAW double counting = 5923.92341844 -5862.48946518
entropy T*S EENTRO = 0.01541681
eigenvalues EBANDS = -567.25566545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34203603 eV
energy without entropy = -91.35745285 energy(sigma->0) = -91.34717497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8689140E-03 (-0.2207900E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0662137 magnetization
Broyden mixing:
rms(total) = 0.29642E-02 rms(broyden)= 0.29634E-02
rms(prec ) = 0.44281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
5.7522 2.7114 2.2203 1.8780 1.1388 1.1388 0.9505 0.9505 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.74600224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85256303
PAW double counting = 5927.54327770 -5866.11226919
entropy T*S EENTRO = 0.01542393
eigenvalues EBANDS = -566.99807760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34290495 eV
energy without entropy = -91.35832888 energy(sigma->0) = -91.34804626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8433782E-03 (-0.1798818E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0664435 magnetization
Broyden mixing:
rms(total) = 0.10829E-02 rms(broyden)= 0.10805E-02
rms(prec ) = 0.22277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9876
6.7497 3.1644 2.5273 1.9675 1.1658 1.1658 1.2256 0.9537 0.9537 0.9950
0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.68478407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84538637
PAW double counting = 5924.17947820 -5862.74681125
entropy T*S EENTRO = 0.01540403
eigenvalues EBANDS = -567.05460101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34374832 eV
energy without entropy = -91.35915235 energy(sigma->0) = -91.34888300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8170007E-03 (-0.7938892E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0665184 magnetization
Broyden mixing:
rms(total) = 0.13430E-02 rms(broyden)= 0.13428E-02
rms(prec ) = 0.17882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
6.9974 3.4532 2.5449 2.1521 1.7385 1.1468 1.1468 0.9522 0.9522 0.9079
0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.67833153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84374081
PAW double counting = 5924.17694379 -5862.74415499
entropy T*S EENTRO = 0.01539922
eigenvalues EBANDS = -567.06034204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34456533 eV
energy without entropy = -91.35996454 energy(sigma->0) = -91.34969840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2506313E-03 (-0.2413011E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0666185 magnetization
Broyden mixing:
rms(total) = 0.92621E-03 rms(broyden)= 0.92609E-03
rms(prec ) = 0.11892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0880
7.3592 4.2350 2.6211 2.6211 1.7825 1.0243 1.0243 1.1742 1.1742 1.2613
1.0131 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.63099517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84127785
PAW double counting = 5922.65813406 -5861.22478565
entropy T*S EENTRO = 0.01540362
eigenvalues EBANDS = -567.10603009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34481596 eV
energy without entropy = -91.36021958 energy(sigma->0) = -91.34995050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1200179E-03 (-0.3521916E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0663864 magnetization
Broyden mixing:
rms(total) = 0.61499E-03 rms(broyden)= 0.61417E-03
rms(prec ) = 0.79135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.5601 4.4224 2.5779 2.5779 1.6738 1.6738 1.0421 1.0421 1.1692 1.1692
0.9809 0.9809 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.63475996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84185163
PAW double counting = 5923.30859570 -5861.87579580
entropy T*S EENTRO = 0.01541002
eigenvalues EBANDS = -567.10241698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34493597 eV
energy without entropy = -91.36034600 energy(sigma->0) = -91.35007265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1563759E-04 (-0.3557868E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0664112 magnetization
Broyden mixing:
rms(total) = 0.36456E-03 rms(broyden)= 0.36453E-03
rms(prec ) = 0.46247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.7560 4.5815 2.6274 2.6274 1.8931 1.4899 1.0880 1.0880 1.1436 1.1436
1.0258 1.0258 0.9272 0.9272 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.63932043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84220176
PAW double counting = 5923.61417238 -5862.18132387
entropy T*S EENTRO = 0.01540531
eigenvalues EBANDS = -567.09826617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34495161 eV
energy without entropy = -91.36035692 energy(sigma->0) = -91.35008672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1135041E-04 (-0.4047473E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0663963 magnetization
Broyden mixing:
rms(total) = 0.13148E-03 rms(broyden)= 0.13105E-03
rms(prec ) = 0.17304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.8423 4.7032 2.7970 2.5092 1.9143 1.2841 1.2841 1.1216 1.1216 1.1849
1.1849 1.2542 0.9453 0.9453 0.9277 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.64361339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84253858
PAW double counting = 5923.69076072 -5862.25797159
entropy T*S EENTRO = 0.01540435
eigenvalues EBANDS = -567.09426104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34496296 eV
energy without entropy = -91.36036731 energy(sigma->0) = -91.35009775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5815142E-05 (-0.7330513E-07)
number of electron 50.0000055 magnetization
augmentation part 2.0663963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.46702822
-Hartree energ DENC = -3042.64512773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84260704
PAW double counting = 5923.56546181 -5862.13272215
entropy T*S EENTRO = 0.01540573
eigenvalues EBANDS = -567.09277289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34496878 eV
energy without entropy = -91.36037450 energy(sigma->0) = -91.35010402
--------------------------------------------------------------------------------------------------------
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 -79.7255 2 -79.6958 3 -79.6850 4 -79.7745 5 -93.1459
6 -93.1386 7 -93.1628 8 -93.1569 9 -39.7018 10 -39.6664
11 -39.6934 12 -39.6314 13 -39.6892 14 -39.6960 15 -40.4397
16 -39.6653 17 -39.6869 18 -40.4410
E-fermi : -5.7111 XC(G=0): -2.6019 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3385 2.00000
2 -23.8121 2.00000
3 -23.7896 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
13.688 -16.772 -0.031 -0.019 -0.000 0.039 0.024 0.000
-16.772 20.581 0.039 0.025 0.000 -0.049 -0.031 -0.000
-0.031 0.039 -10.247 0.012 -0.038 12.658 -0.015 0.051
-0.019 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 12.812
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0.000 -0.000 0.051 -0.082 12.812 -0.068 0.111 -15.762
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.108 0.067 0.000 0.044 0.027 0.000
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0.108 0.100 2.256 -0.028 0.076 0.270 -0.017 0.052
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0.000 0.001 0.076 -0.120 2.494 0.052 -0.084 0.429
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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 238.49936 1167.89679 -330.93116 -19.83468 -43.03890 -731.34316
Hartree 910.56958 1631.22552 500.84154 -23.98174 -33.05360 -475.04556
E(xc) -204.51458 -204.04457 -204.90882 0.10641 -0.00329 -0.60692
Local -1724.76237 -3357.91770 -761.13086 47.85700 76.00968 1182.98976
n-local 14.49777 14.17520 15.36297 -0.67415 0.17496 0.73959
augment 7.59327 7.05394 8.01147 -0.02287 -0.00368 0.77451
Kinetic 747.57481 731.63283 762.23036 -3.56434 -0.16767 22.39251
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0091028 -2.4449388 -2.9914384 -0.1143730 -0.0825058 -0.0992756
in kB -4.8211164 -3.9172256 -4.7928149 -0.1832459 -0.1321888 -0.1590572
external PRESSURE = -4.5103856 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.177E+03 0.631E+02 0.294E+02 -.190E+03 -.711E+02 0.990E-01 0.125E+02 0.794E+01 -.639E-04 -.350E-03 -.332E-05
-.159E+03 -.521E+02 0.139E+03 0.169E+03 0.554E+02 -.153E+03 -.105E+02 -.335E+01 0.145E+02 0.171E-03 0.109E-03 -.368E-03
0.950E+02 0.641E+02 -.194E+03 -.953E+02 -.711E+02 0.215E+03 0.338E+00 0.702E+01 -.209E+02 -.590E-04 -.180E-03 0.515E-03
0.895E+02 -.147E+03 0.257E+02 -.101E+03 0.153E+03 -.350E+02 0.116E+02 -.529E+01 0.926E+01 -.157E-03 0.231E-03 0.278E-04
0.113E+03 0.143E+03 -.772E+01 -.115E+03 -.145E+03 0.746E+01 0.260E+01 0.223E+01 0.302E+00 0.105E-03 0.117E-03 0.235E-03
-.163E+03 0.900E+02 0.376E+02 0.166E+03 -.914E+02 -.375E+02 -.320E+01 0.144E+01 -.144E+00 -.201E-03 0.195E-03 -.669E-04
0.102E+03 -.989E+02 -.133E+03 -.103E+03 0.101E+03 0.135E+03 0.139E+01 -.172E+01 -.212E+01 0.164E-03 -.122E-03 -.160E-04
-.646E+02 -.160E+03 0.655E+02 0.659E+02 0.163E+03 -.665E+02 -.126E+01 -.302E+01 0.933E+00 -.113E-03 -.188E-03 0.494E-04
0.926E+01 0.422E+02 -.284E+02 -.925E+01 -.449E+02 0.302E+02 -.270E-01 0.265E+01 -.181E+01 -.424E-05 -.694E-04 0.455E-04
0.443E+02 0.150E+02 0.292E+02 -.467E+02 -.150E+02 -.313E+02 0.238E+01 -.184E-01 0.210E+01 -.220E-04 -.853E-05 0.232E-05
-.283E+02 0.266E+02 0.398E+02 0.294E+02 -.281E+02 -.424E+02 -.111E+01 0.147E+01 0.264E+01 0.729E-05 -.396E-04 -.853E-04
-.438E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.320E+02 -.204E+01 0.172E+00 -.241E+01 0.277E-04 0.211E-04 0.672E-04
0.495E+02 -.191E+02 -.989E+01 -.526E+02 0.199E+02 0.966E+01 0.307E+01 -.805E+00 0.204E+00 -.229E-04 0.865E-05 0.579E-04
-.811E+01 -.243E+02 -.483E+02 0.946E+01 0.255E+02 0.510E+02 -.134E+01 -.119E+01 -.263E+01 0.240E-04 0.405E-04 0.560E-04
-.202E+01 -.166E+02 0.236E+01 0.479E+01 0.205E+02 -.138E+01 -.283E+01 -.399E+01 -.101E+01 0.552E-04 -.982E-05 0.355E-04
0.530E+01 -.296E+02 0.452E+02 -.619E+01 0.310E+02 -.480E+02 0.891E+00 -.136E+01 0.277E+01 0.787E-05 0.455E-04 -.571E-04
-.349E+02 -.371E+02 -.168E+02 0.369E+02 0.390E+02 0.185E+02 -.195E+01 -.186E+01 -.166E+01 -.379E-04 0.344E-04 0.231E-04
0.243E+02 0.613E+01 0.117E+02 -.271E+02 -.100E+02 -.127E+02 0.284E+01 0.400E+01 0.101E+01 0.815E-04 0.203E-04 0.402E-04
-----------------------------------------------------------------------------------------------
-.953E+00 -.888E+01 -.895E+01 -.853E-13 -.187E-12 0.711E-13 0.970E+00 0.890E+01 0.895E+01 -.371E-04 -.144E-03 0.558E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71146 2.27700 4.93204 -0.014839 -0.068264 -0.023446
5.89503 4.57533 4.13451 0.007287 -0.012865 -0.011389
3.13811 3.48362 6.78494 0.006610 0.004571 0.008895
3.77038 5.68331 5.37986 -0.001069 0.113883 -0.064487
3.30059 2.20047 5.76493 0.023282 0.014587 0.044908
6.12190 2.99029 4.49903 0.022930 0.042455 0.025445
3.00486 5.12352 6.71660 -0.046079 -0.024990 0.092480
5.12499 5.97715 4.49846 -0.019531 0.006909 -0.051685
3.31160 0.97119 6.59875 -0.014568 0.004888 -0.008300
2.18363 2.20954 4.78152 -0.011821 -0.036353 -0.017150
6.63546 2.31063 3.28444 -0.009596 -0.016579 -0.010692
7.08119 2.90623 5.63385 0.023748 -0.041142 0.022572
1.56839 5.50168 6.61834 0.035103 -0.000017 -0.027654
3.63560 5.68069 7.94450 0.003134 -0.013650 -0.015633
3.14488 8.98918 4.69614 -0.064721 -0.073634 -0.023093
4.71223 6.60845 3.21900 -0.008302 0.012027 0.024433
6.04289 6.85026 5.28001 0.013662 0.000329 0.018322
2.71769 8.38662 4.54367 0.054771 0.087846 0.016474
-----------------------------------------------------------------------------------
total drift: 0.016579 0.014827 0.004389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3449687778 eV
energy without entropy= -91.3603745046 energy(sigma->0) = -91.35010402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.211
4 1.234 2.981 0.005 4.219
5 0.672 0.956 0.306 1.935
6 0.671 0.957 0.310 1.938
7 0.673 0.957 0.306 1.936
8 0.672 0.956 0.308 1.936
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): 159.425
User time (sec): 158.561
System time (sec): 0.864
Elapsed time (sec): 159.914
Maximum memory used (kb): 888432.
Average memory used (kb): N/A
Minor page faults: 120509
Major page faults: 0
Voluntary context switches: 4230