iterations/neb0_image03_iter138_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 02:55:13
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 0.464 0.249 0.490- 5 1.64 6 1.65
2 0.525 0.489 0.382- 6 1.64 8 1.64
3 0.315 0.354 0.692- 7 1.64 5 1.64
4 0.326 0.605 0.598- 18 0.98 7 1.67
5 0.327 0.235 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.345 0.432- 12 1.49 11 1.49 2 1.64 1 1.65
7 0.267 0.508 0.720- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.547 0.651 0.374- 15 1.48 17 1.48 16 1.49 2 1.64
9 0.334 0.105 0.652- 5 1.49
10 0.209 0.240 0.489- 5 1.49
11 0.646 0.271 0.318- 6 1.49
12 0.682 0.370 0.541- 6 1.49
13 0.118 0.517 0.724- 7 1.49
14 0.327 0.548 0.851- 7 1.48
15 0.417 0.714 0.341- 8 1.48
16 0.645 0.679 0.266- 8 1.49
17 0.602 0.707 0.500- 8 1.48
18 0.276 0.688 0.582- 4 0.98
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)
0.463544570 0.248529780 0.489610790
0.525124580 0.488610820 0.381602880
0.315155190 0.353941810 0.691947390
0.325568490 0.605244620 0.597904390
0.327071440 0.234704170 0.579401550
0.584366720 0.344524960 0.431953320
0.266975010 0.508315690 0.720441160
0.547314070 0.651309820 0.374343140
0.333521670 0.104830560 0.652072210
0.208543750 0.239735150 0.488857610
0.645946820 0.271445290 0.317573530
0.682084230 0.369582560 0.541477490
0.118052810 0.517109930 0.724254020
0.326549350 0.547572200 0.850649860
0.417426350 0.713571550 0.341026510
0.645113540 0.678947000 0.265524960
0.601793020 0.706754440 0.500115790
0.275934560 0.687787670 0.582301270
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)
0.46354457 0.24852978 0.48961079
0.52512458 0.48861082 0.38160288
0.31515519 0.35394181 0.69194739
0.32556849 0.60524462 0.59790439
0.32707144 0.23470417 0.57940155
0.58436672 0.34452496 0.43195332
0.26697501 0.50831569 0.72044116
0.54731407 0.65130982 0.37434314
0.33352167 0.10483056 0.65207221
0.20854375 0.23973515 0.48885761
0.64594682 0.27144529 0.31757353
0.68208423 0.36958256 0.54147749
0.11805281 0.51710993 0.72425402
0.32654935 0.54757220 0.85064986
0.41742635 0.71357155 0.34102651
0.64511354 0.67894700 0.26552496
0.60179302 0.70675444 0.50011579
0.27593456 0.68778767 0.58230127
position of ions in cartesian coordinates (Angst):
4.63544570 2.48529780 4.89610790
5.25124580 4.88610820 3.81602880
3.15155190 3.53941810 6.91947390
3.25568490 6.05244620 5.97904390
3.27071440 2.34704170 5.79401550
5.84366720 3.44524960 4.31953320
2.66975010 5.08315690 7.20441160
5.47314070 6.51309820 3.74343140
3.33521670 1.04830560 6.52072210
2.08543750 2.39735150 4.88857610
6.45946820 2.71445290 3.17573530
6.82084230 3.69582560 5.41477490
1.18052810 5.17109930 7.24254020
3.26549350 5.47572200 8.50649860
4.17426350 7.13571550 3.41026510
6.45113540 6.78947000 2.65524960
6.01793020 7.06754440 5.00115790
2.75934560 6.87787670 5.82301270
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4066 (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 : 632
total energy-change (2. order) : 0.3655594E+03 (-0.1431794E+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 = 927.25564567
-Hartree energ DENC = -2722.02918490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87277168
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155433
eigenvalues EBANDS = -272.26624453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.55936023 eV
energy without entropy = 365.55780591 energy(sigma->0) = 365.55884212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3633491E+03 (-0.3510277E+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 = 927.25564567
-Hartree energ DENC = -2722.02918490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87277168
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00281094
eigenvalues EBANDS = -635.61662066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.21024072 eV
energy without entropy = 2.20742978 energy(sigma->0) = 2.20930374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9818101E+02 (-0.9785880E+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 = 927.25564567
-Hartree energ DENC = -2722.02918490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87277168
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02566815
eigenvalues EBANDS = -733.82048559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97076700 eV
energy without entropy = -95.99643515 energy(sigma->0) = -95.97932305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4227021E+01 (-0.4217392E+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 = 927.25564567
-Hartree energ DENC = -2722.02918490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87277168
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02962957
eigenvalues EBANDS = -738.05146788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19778787 eV
energy without entropy = -100.22741744 energy(sigma->0) = -100.20766439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8195662E-01 (-0.8192619E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6659690 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22179E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2722.02918490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87277168
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02930023
eigenvalues EBANDS = -738.13309516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27974449 eV
energy without entropy = -100.30904473 energy(sigma->0) = -100.28951124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8579903E+01 (-0.3065644E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1035224 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2825.13080433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58804379
PAW double counting = 3100.51676288 -3038.92260734
entropy T*S EENTRO = 0.02596324
eigenvalues EBANDS = -631.66799642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69984131 eV
energy without entropy = -91.72580455 energy(sigma->0) = -91.70849572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8473510E+00 (-0.1820763E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0184604 magnetization
Broyden mixing:
rms(total) = 0.48362E+00 rms(broyden)= 0.48355E+00
rms(prec ) = 0.59404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
1.1372 1.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2851.76663426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68445965
PAW double counting = 4712.45511111 -4650.96853768
entropy T*S EENTRO = 0.02613629
eigenvalues EBANDS = -606.17382223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85249027 eV
energy without entropy = -90.87862655 energy(sigma->0) = -90.86120236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4046052E+00 (-0.5820230E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0429336 magnetization
Broyden mixing:
rms(total) = 0.16903E+00 rms(broyden)= 0.16900E+00
rms(prec ) = 0.23601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
2.1660 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2867.35889341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94296417
PAW double counting = 5428.41354746 -5366.93167960
entropy T*S EENTRO = 0.02640368
eigenvalues EBANDS = -591.43102422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44788505 eV
energy without entropy = -90.47428873 energy(sigma->0) = -90.45668628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9482526E-01 (-0.1295911E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0465732 magnetization
Broyden mixing:
rms(total) = 0.48111E-01 rms(broyden)= 0.48084E-01
rms(prec ) = 0.97053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.2834 1.1454 1.1454 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2882.97464310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92562195
PAW double counting = 5730.92371682 -5669.49916632
entropy T*S EENTRO = 0.02539377
eigenvalues EBANDS = -576.64477978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35305980 eV
energy without entropy = -90.37845356 energy(sigma->0) = -90.36152438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9602204E-02 (-0.4077114E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0379652 magnetization
Broyden mixing:
rms(total) = 0.34991E-01 rms(broyden)= 0.34976E-01
rms(prec ) = 0.68085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
2.1982 1.6765 0.8771 1.0558 1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2889.63314314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22207584
PAW double counting = 5766.89720957 -5705.48687566
entropy T*S EENTRO = 0.02574576
eigenvalues EBANDS = -570.25926683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34345759 eV
energy without entropy = -90.36920335 energy(sigma->0) = -90.35203951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1836711E-02 (-0.6367554E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0384507 magnetization
Broyden mixing:
rms(total) = 0.15805E-01 rms(broyden)= 0.15790E-01
rms(prec ) = 0.43436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.4597 2.4597 1.0734 1.0734 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2892.66881798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27044157
PAW double counting = 5732.87559044 -5671.43821723
entropy T*S EENTRO = 0.02649636
eigenvalues EBANDS = -567.30158434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34529430 eV
energy without entropy = -90.37179067 energy(sigma->0) = -90.35412642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2299648E-02 (-0.4334463E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0390842 magnetization
Broyden mixing:
rms(total) = 0.11745E-01 rms(broyden)= 0.11743E-01
rms(prec ) = 0.26290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
2.8987 2.6111 1.1739 1.0905 1.0905 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2896.48850236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37316900
PAW double counting = 5719.68903525 -5658.23464200
entropy T*S EENTRO = 0.02638248
eigenvalues EBANDS = -563.60383318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34759395 eV
energy without entropy = -90.37397643 energy(sigma->0) = -90.35638811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4750073E-02 (-0.3054061E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0393255 magnetization
Broyden mixing:
rms(total) = 0.84347E-02 rms(broyden)= 0.84287E-02
rms(prec ) = 0.15372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6924
3.5374 2.4992 2.4992 1.1101 1.1101 0.9330 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2898.53622986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39127391
PAW double counting = 5703.73694649 -5642.27236492
entropy T*S EENTRO = 0.02624587
eigenvalues EBANDS = -561.58901239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35234402 eV
energy without entropy = -90.37858990 energy(sigma->0) = -90.36109265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5049246E-02 (-0.1245228E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0373904 magnetization
Broyden mixing:
rms(total) = 0.55897E-02 rms(broyden)= 0.55880E-02
rms(prec ) = 0.84362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
4.5780 2.6023 2.2935 1.2363 1.0702 1.0702 0.9328 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.93387762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42633451
PAW double counting = 5714.39815738 -5652.93633819
entropy T*S EENTRO = 0.02629232
eigenvalues EBANDS = -560.22875853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35739327 eV
energy without entropy = -90.38368559 energy(sigma->0) = -90.36615738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1319678E-02 (-0.2743022E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0381717 magnetization
Broyden mixing:
rms(total) = 0.23825E-02 rms(broyden)= 0.23808E-02
rms(prec ) = 0.48446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7925
5.3633 2.6053 2.3903 1.2704 1.2704 0.9390 1.0796 1.0796 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.96949994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41281448
PAW double counting = 5705.88048067 -5644.41580103
entropy T*S EENTRO = 0.02631296
eigenvalues EBANDS = -560.18381695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35871295 eV
energy without entropy = -90.38502591 energy(sigma->0) = -90.36748393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1761266E-02 (-0.1654399E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0385419 magnetization
Broyden mixing:
rms(total) = 0.12257E-02 rms(broyden)= 0.12250E-02
rms(prec ) = 0.26878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
5.9861 2.8841 2.4562 1.9904 0.9705 0.9705 1.1648 1.1648 0.9189 1.0467
1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.98565071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40490382
PAW double counting = 5705.28282964 -5643.81820181
entropy T*S EENTRO = 0.02630857
eigenvalues EBANDS = -560.16146061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36047421 eV
energy without entropy = -90.38678279 energy(sigma->0) = -90.36924374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9748061E-03 (-0.8327572E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0385064 magnetization
Broyden mixing:
rms(total) = 0.91610E-03 rms(broyden)= 0.91596E-03
rms(prec ) = 0.14711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
6.7777 3.2894 2.4192 2.4192 1.3705 1.3705 0.9617 0.9617 1.0910 1.0910
0.9396 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2900.01717958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40187444
PAW double counting = 5706.08470815 -5644.62041609
entropy T*S EENTRO = 0.02632171
eigenvalues EBANDS = -560.12755452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36144902 eV
energy without entropy = -90.38777073 energy(sigma->0) = -90.37022292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3474684E-03 (-0.4847229E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0384251 magnetization
Broyden mixing:
rms(total) = 0.68940E-03 rms(broyden)= 0.68900E-03
rms(prec ) = 0.96157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9529
7.1398 3.6663 2.5046 2.2528 1.5619 1.1901 1.1901 0.9653 0.9653 1.0652
1.0652 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2900.00273645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40056537
PAW double counting = 5706.62552407 -5645.16102752
entropy T*S EENTRO = 0.02631585
eigenvalues EBANDS = -560.14123468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36179649 eV
energy without entropy = -90.38811234 energy(sigma->0) = -90.37056844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6395227E-04 (-0.6911576E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0384185 magnetization
Broyden mixing:
rms(total) = 0.35722E-03 rms(broyden)= 0.35696E-03
rms(prec ) = 0.55497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9759
7.3962 3.9838 2.5076 2.4396 1.4180 1.4180 0.9638 0.9638 1.0969 1.0969
0.9168 1.0589 1.2011 1.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.99484938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40070830
PAW double counting = 5707.16978395 -5645.70543187
entropy T*S EENTRO = 0.02630917
eigenvalues EBANDS = -560.14917747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36186044 eV
energy without entropy = -90.38816961 energy(sigma->0) = -90.37063016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.6769281E-04 (-0.1267538E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0384098 magnetization
Broyden mixing:
rms(total) = 0.43570E-03 rms(broyden)= 0.43543E-03
rms(prec ) = 0.57940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.6423 4.6075 2.6114 2.6114 2.0072 1.4129 1.0908 1.0908 1.0740 0.9347
0.9934 0.9624 0.9624 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.99214068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40064378
PAW double counting = 5706.90487029 -5645.44036807
entropy T*S EENTRO = 0.02631046
eigenvalues EBANDS = -560.15204078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36192813 eV
energy without entropy = -90.38823860 energy(sigma->0) = -90.37069829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3801133E-04 (-0.5318207E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0384166 magnetization
Broyden mixing:
rms(total) = 0.24502E-03 rms(broyden)= 0.24495E-03
rms(prec ) = 0.32387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
7.7737 4.7378 2.7947 2.5921 2.2095 1.1995 1.1995 0.9654 0.9654 1.1174
1.1174 1.1780 1.1023 1.1023 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.98724162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40076216
PAW double counting = 5706.80752816 -5645.34292777
entropy T*S EENTRO = 0.02631344
eigenvalues EBANDS = -560.15719739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36196614 eV
energy without entropy = -90.38827959 energy(sigma->0) = -90.37073729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8869252E-05 (-0.4164732E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0384166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 927.25564567
-Hartree energ DENC = -2899.99184927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40110479
PAW double counting = 5706.86239857 -5645.39785818
entropy T*S EENTRO = 0.02631435
eigenvalues EBANDS = -560.15288213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36197501 eV
energy without entropy = -90.38828936 energy(sigma->0) = -90.37074646
--------------------------------------------------------------------------------------------------------
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 -79.6587 2 -79.5390 3 -79.6818 4 -79.6288 5 -93.1250
6 -93.0623 7 -93.0017 8 -92.5442 9 -39.6723 10 -39.6545
11 -39.6159 12 -39.6003 13 -39.5631 14 -39.4807 15 -39.6139
16 -39.4466 17 -39.6107 18 -43.9577
E-fermi : -5.7304 XC(G=0): -2.6503 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -23.9325 2.00000
3 -23.6245 2.00000
4 -23.3028 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
13.676 -16.757 -0.039 -0.016 0.009 0.049 0.020 -0.011
-16.757 20.561 0.050 0.020 -0.011 -0.063 -0.026 0.014
-0.039 0.050 -10.247 0.023 -0.045 12.658 -0.030 0.060
-0.016 0.020 0.023 -10.252 0.065 -0.030 12.664 -0.087
0.009 -0.011 -0.045 0.065 -10.327 0.060 -0.087 12.765
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0.020 -0.026 -0.030 12.664 -0.087 0.041 -15.563 0.117
-0.011 0.014 0.060 -0.087 12.765 -0.081 0.117 -15.698
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.134 0.056 -0.031 0.054 0.023 -0.012
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0.134 0.127 2.279 -0.044 0.090 0.287 -0.031 0.062
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-0.012 -0.006 0.062 -0.090 0.396 0.018 -0.025 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -91.18468 1048.21969 -29.78145 -21.71497 -128.94772 -655.87135
Hartree 683.12153 1446.14376 770.72902 -8.97431 -71.99554 -473.87798
E(xc) -204.31257 -203.38155 -204.43300 -0.08825 -0.18916 -0.39434
Local -1179.81257 -3037.59601 -1335.93589 22.12796 192.51607 1117.38780
n-local 16.21219 16.97441 16.59257 -0.49732 0.15927 0.66059
augment 7.77065 5.85810 8.03952 0.62191 0.42209 0.39122
Kinetic 757.62715 713.05773 764.58989 8.34264 8.16006 11.86307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0452505 -3.1908245 -2.6662877 -0.1823433 0.1250721 0.1590042
in kB -4.8790313 -5.1122666 -4.2718658 -0.2921463 0.2003876 0.2547530
external PRESSURE = -4.7543879 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.176E+03 0.565E+02 0.498E+02 -.192E+03 -.631E+02 -.359E+01 0.160E+02 0.653E+01 0.150E-03 -.493E-03 0.249E-03
-.232E+02 -.386E+02 0.132E+03 0.684E+01 0.351E+02 -.140E+03 0.164E+02 0.317E+01 0.853E+01 0.155E-03 0.331E-03 0.937E-04
0.452E+02 0.783E+02 -.167E+03 -.378E+02 -.856E+02 0.184E+03 -.738E+01 0.729E+01 -.168E+02 -.537E-04 -.516E-03 0.429E-03
0.140E+02 -.138E+03 0.163E+02 0.166E+02 0.123E+03 -.327E+02 -.308E+02 0.151E+02 0.165E+02 0.600E-03 0.270E-03 -.309E-03
0.104E+03 0.143E+03 0.721E-01 -.106E+03 -.146E+03 -.547E+00 0.259E+01 0.231E+01 0.480E+00 -.101E-02 0.442E-04 0.107E-02
-.161E+03 0.635E+02 0.385E+02 0.165E+03 -.636E+02 -.384E+02 -.405E+01 0.973E-01 -.704E-01 0.114E-02 0.301E-03 -.266E-03
0.988E+02 -.617E+02 -.138E+03 -.101E+03 0.637E+02 0.141E+03 0.210E+01 -.185E+01 -.265E+01 0.339E-03 -.237E-03 -.315E-03
-.504E+02 -.146E+03 0.517E+02 0.515E+02 0.149E+03 -.524E+02 -.999E+00 -.346E+01 0.444E+00 -.502E-06 0.488E-03 0.115E-03
0.685E+01 0.447E+02 -.227E+02 -.669E+01 -.474E+02 0.242E+02 -.145E+00 0.275E+01 -.155E+01 -.606E-04 -.109E-03 0.341E-04
0.448E+02 0.153E+02 0.271E+02 -.473E+02 -.152E+02 -.290E+02 0.249E+01 -.103E+00 0.191E+01 -.119E-03 -.558E-04 0.191E-04
-.307E+02 0.260E+02 0.368E+02 0.319E+02 -.275E+02 -.392E+02 -.130E+01 0.156E+01 0.243E+01 0.122E-03 -.949E-04 -.184E-04
-.455E+02 0.122E+01 -.274E+02 0.477E+02 -.722E+00 0.298E+02 -.205E+01 -.532E+00 -.232E+01 0.108E-03 -.249E-04 -.705E-05
0.495E+02 -.816E+01 -.143E+02 -.526E+02 0.831E+01 0.144E+02 0.312E+01 -.168E+00 -.931E-01 -.890E-04 -.630E-05 0.118E-04
-.721E+01 -.171E+02 -.472E+02 0.851E+01 0.180E+02 0.500E+02 -.130E+01 -.841E+00 -.280E+01 0.326E-04 0.350E-04 0.556E-04
0.252E+02 -.305E+02 0.231E+02 -.281E+02 0.320E+02 -.238E+02 0.279E+01 -.131E+01 0.725E+00 0.590E-04 0.875E-04 0.605E-04
-.290E+02 -.195E+02 0.318E+02 0.311E+02 0.202E+02 -.342E+02 -.203E+01 -.566E+00 0.227E+01 -.629E-05 0.106E-03 0.133E-04
-.265E+02 -.294E+02 -.233E+02 0.277E+02 0.307E+02 0.262E+02 -.115E+01 -.120E+01 -.271E+01 -.669E-04 0.736E-04 -.449E-04
0.532E+02 -.912E+02 0.147E+02 -.570E+02 0.979E+02 -.162E+02 0.397E+01 -.693E+01 0.149E+01 0.238E-03 -.252E-03 0.609E-04
-----------------------------------------------------------------------------------------------
0.213E+02 -.314E+02 -.123E+02 0.711E-13 -.142E-13 0.817E-13 -.213E+02 0.314E+02 0.123E+02 0.154E-02 -.540E-04 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63545 2.48530 4.89611 0.059150 0.107975 -0.052524
5.25125 4.88611 3.81603 0.063800 -0.341032 -0.021196
3.15155 3.53942 6.91947 0.024737 0.048225 -0.094826
3.25568 6.05245 5.97904 -0.236805 0.089267 0.167650
3.27071 2.34704 5.79402 -0.008540 -0.023501 0.007072
5.84367 3.44525 4.31953 -0.136897 -0.046355 0.060070
2.66975 5.08316 7.20441 0.047191 0.096280 -0.019966
5.47314 6.51310 3.74343 0.005784 -0.042876 -0.199607
3.33522 1.04831 6.52072 0.015807 0.048712 -0.018643
2.08544 2.39735 4.88858 0.029952 0.007018 -0.005810
6.45947 2.71445 3.17574 -0.035879 0.056797 0.042118
6.82084 3.69583 5.41477 0.063589 -0.037099 0.030799
1.18053 5.17110 7.24254 -0.002731 -0.010954 -0.015718
3.26549 5.47572 8.50650 0.005000 -0.015451 0.044265
4.17426 7.13572 3.41027 -0.140798 0.140211 -0.037118
6.45114 6.78947 2.65525 0.055940 0.078545 -0.093382
6.01793 7.06754 5.00116 0.060337 0.050636 0.233793
2.75935 6.87788 5.82301 0.130364 -0.206397 -0.026976
-----------------------------------------------------------------------------------
total drift: -0.001189 0.010274 -0.014124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3619750136 eV
energy without entropy= -90.3882893602 energy(sigma->0) = -90.37074646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.214
2 1.234 2.977 0.005 4.216
3 1.236 2.973 0.005 4.214
4 1.245 2.940 0.010 4.196
5 0.670 0.955 0.307 1.933
6 0.670 0.956 0.307 1.932
7 0.674 0.958 0.295 1.927
8 0.689 0.986 0.208 1.883
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.154
User time (sec): 156.298
System time (sec): 0.856
Elapsed time (sec): 157.317
Maximum memory used (kb): 891140.
Average memory used (kb): N/A
Minor page faults: 173483
Major page faults: 0
Voluntary context switches: 2913