iterations/neb0_image02_iter175_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 04:39:04
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 0.253 0.490- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.691- 5 1.64 7 1.65
4 0.267 0.616 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.551 0.649 0.362- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.337 0.111 0.656- 5 1.49
10 0.210 0.242 0.491- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.539- 6 1.49
13 0.105 0.491 0.742- 7 1.48
14 0.318 0.557 0.850- 7 1.49
15 0.423 0.714 0.320- 8 1.50
16 0.659 0.681 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.679 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463974890 0.253289230 0.490372570
0.529060000 0.485697580 0.369969540
0.319160050 0.361550660 0.691387810
0.267497030 0.615656390 0.601907500
0.328414930 0.239591460 0.581825660
0.586389200 0.343945590 0.429952840
0.251248350 0.507813330 0.726045410
0.550754000 0.648761150 0.362215900
0.337492540 0.110869630 0.656372710
0.209573450 0.241857890 0.491307780
0.647276570 0.266338550 0.318883240
0.684474260 0.372798380 0.538630490
0.104521510 0.491346990 0.741685510
0.318308460 0.557008040 0.849685470
0.423064600 0.713960370 0.319562050
0.658719940 0.681350860 0.265015580
0.589741650 0.701687020 0.496742570
0.340414660 0.678994810 0.599495520
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)
0.46397489 0.25328923 0.49037257
0.52906000 0.48569758 0.36996954
0.31916005 0.36155066 0.69138781
0.26749703 0.61565639 0.60190750
0.32841493 0.23959146 0.58182566
0.58638920 0.34394559 0.42995284
0.25124835 0.50781333 0.72604541
0.55075400 0.64876115 0.36221590
0.33749254 0.11086963 0.65637271
0.20957345 0.24185789 0.49130778
0.64727657 0.26633855 0.31888324
0.68447426 0.37279838 0.53863049
0.10452151 0.49134699 0.74168551
0.31830846 0.55700804 0.84968547
0.42306460 0.71396037 0.31956205
0.65871994 0.68135086 0.26501558
0.58974165 0.70168702 0.49674257
0.34041466 0.67899481 0.59949552
position of ions in cartesian coordinates (Angst):
4.63974890 2.53289230 4.90372570
5.29060000 4.85697580 3.69969540
3.19160050 3.61550660 6.91387810
2.67497030 6.15656390 6.01907500
3.28414930 2.39591460 5.81825660
5.86389200 3.43945590 4.29952840
2.51248350 5.07813330 7.26045410
5.50754000 6.48761150 3.62215900
3.37492540 1.10869630 6.56372710
2.09573450 2.41857890 4.91307780
6.47276570 2.66338550 3.18883240
6.84474260 3.72798380 5.38630490
1.04521510 4.91346990 7.41685510
3.18308460 5.57008040 8.49685470
4.23064600 7.13960370 3.19562050
6.58719940 6.81350860 2.65015580
5.89741650 7.01687020 4.96742570
3.40414660 6.78994810 5.99495520
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4064 (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) : 0.3635975E+03 (-0.1432817E+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 = 859.04891524
-Hartree energ DENC = -2653.78720031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81994550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01087170
eigenvalues EBANDS = -274.21984716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.59750295 eV
energy without entropy = 363.58663125 energy(sigma->0) = 363.59387905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3625203E+03 (-0.3513744E+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 = 859.04891524
-Hartree energ DENC = -2653.78720031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81994550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00751221
eigenvalues EBANDS = -636.73680958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.07718105 eV
energy without entropy = 1.06966884 energy(sigma->0) = 1.07467698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9685534E+02 (-0.9653264E+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 = 859.04891524
-Hartree energ DENC = -2653.78720031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81994550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02010749
eigenvalues EBANDS = -733.60474398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77815808 eV
energy without entropy = -95.79826557 energy(sigma->0) = -95.78486058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4444742E+01 (-0.4434935E+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 = 859.04891524
-Hartree energ DENC = -2653.78720031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81994550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02675782
eigenvalues EBANDS = -738.05613654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22290030 eV
energy without entropy = -100.24965813 energy(sigma->0) = -100.23181958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8690221E-01 (-0.8687410E-01)
number of electron 50.0000117 magnetization
augmentation part 2.6735415 magnetization
Broyden mixing:
rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2653.78720031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81994550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635084
eigenvalues EBANDS = -738.14263177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30980251 eV
energy without entropy = -100.33615335 energy(sigma->0) = -100.31858613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8639764E+01 (-0.3108377E+01)
number of electron 50.0000105 magnetization
augmentation part 2.1100902 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2756.94228298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59108621
PAW double counting = 3100.65686766 -3039.07275276
entropy T*S EENTRO = 0.02270459
eigenvalues EBANDS = -631.60972727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67003811 eV
energy without entropy = -91.69274270 energy(sigma->0) = -91.67760631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8099655E+00 (-0.1842095E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0218780 magnetization
Broyden mixing:
rms(total) = 0.48441E+00 rms(broyden)= 0.48434E+00
rms(prec ) = 0.59087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
1.1468 1.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2783.06213640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67498440
PAW double counting = 4722.32358167 -4660.84753314
entropy T*S EENTRO = 0.02135103
eigenvalues EBANDS = -606.65438657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86007257 eV
energy without entropy = -90.88142360 energy(sigma->0) = -90.86718958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3800869E+00 (-0.5528330E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0457967 magnetization
Broyden mixing:
rms(total) = 0.17007E+00 rms(broyden)= 0.17006E+00
rms(prec ) = 0.23123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2026 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2797.77438311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89584147
PAW double counting = 5422.73983401 -5361.26290344
entropy T*S EENTRO = 0.02053842
eigenvalues EBANDS = -592.78297943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47998566 eV
energy without entropy = -90.50052407 energy(sigma->0) = -90.48683179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8728004E-01 (-0.1375935E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0489934 magnetization
Broyden mixing:
rms(total) = 0.43020E-01 rms(broyden)= 0.42997E-01
rms(prec ) = 0.85426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3946 1.1043 1.1043 1.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2813.92029799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94066372
PAW double counting = 5735.51429225 -5674.09415908
entropy T*S EENTRO = 0.02017559
eigenvalues EBANDS = -577.53744654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39270562 eV
energy without entropy = -90.41288121 energy(sigma->0) = -90.39943081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5532769E-02 (-0.4997173E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0379737 magnetization
Broyden mixing:
rms(total) = 0.33028E-01 rms(broyden)= 0.33014E-01
rms(prec ) = 0.54856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.2604 2.2604 0.9192 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2822.86950890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31976360
PAW double counting = 5772.87180290 -5711.46666816
entropy T*S EENTRO = 0.01982508
eigenvalues EBANDS = -568.94645380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38717285 eV
energy without entropy = -90.40699793 energy(sigma->0) = -90.39378121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3503545E-02 (-0.7664211E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0407495 magnetization
Broyden mixing:
rms(total) = 0.13036E-01 rms(broyden)= 0.13035E-01
rms(prec ) = 0.32047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6671 1.9592 1.0445 1.1508 1.2275 1.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2823.42011812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24789703
PAW double counting = 5717.53213306 -5656.09275909
entropy T*S EENTRO = 0.01979387
eigenvalues EBANDS = -568.36168958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39067639 eV
energy without entropy = -90.41047026 energy(sigma->0) = -90.39727435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3212821E-02 (-0.7562319E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0450825 magnetization
Broyden mixing:
rms(total) = 0.13915E-01 rms(broyden)= 0.13904E-01
rms(prec ) = 0.24246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
2.6254 2.6254 0.9649 1.1349 1.1349 1.0515 1.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2825.89548448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32204779
PAW double counting = 5717.52304926 -5656.07072932
entropy T*S EENTRO = 0.01956512
eigenvalues EBANDS = -565.97640401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39388921 eV
energy without entropy = -90.41345433 energy(sigma->0) = -90.40041092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2423723E-02 (-0.2007304E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0431790 magnetization
Broyden mixing:
rms(total) = 0.81748E-02 rms(broyden)= 0.81727E-02
rms(prec ) = 0.15399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
3.2820 2.5310 2.0439 0.9318 1.0877 1.0877 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2826.82389154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31386844
PAW double counting = 5700.09902555 -5638.64498987
entropy T*S EENTRO = 0.01954175
eigenvalues EBANDS = -565.04393370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39631293 eV
energy without entropy = -90.41585469 energy(sigma->0) = -90.40282685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3192551E-02 (-0.1443411E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0417538 magnetization
Broyden mixing:
rms(total) = 0.69312E-02 rms(broyden)= 0.69284E-02
rms(prec ) = 0.10323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
4.2789 2.4244 2.4244 1.1450 1.1450 1.0592 0.8864 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.36069167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35490938
PAW double counting = 5710.92549700 -5649.47186273
entropy T*S EENTRO = 0.01942228
eigenvalues EBANDS = -563.55084617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39950549 eV
energy without entropy = -90.41892776 energy(sigma->0) = -90.40597958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1885658E-02 (-0.3363432E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0408237 magnetization
Broyden mixing:
rms(total) = 0.54675E-02 rms(broyden)= 0.54666E-02
rms(prec ) = 0.78117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
5.0905 2.6709 2.3756 1.0537 1.0537 1.4264 1.0723 1.0723 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.87693256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36833252
PAW double counting = 5714.44719421 -5652.99582920
entropy T*S EENTRO = 0.01937221
eigenvalues EBANDS = -563.04759476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40139114 eV
energy without entropy = -90.42076335 energy(sigma->0) = -90.40784855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1515038E-02 (-0.1078572E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0432029 magnetization
Broyden mixing:
rms(total) = 0.39577E-02 rms(broyden)= 0.39519E-02
rms(prec ) = 0.54459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
5.8702 2.8205 2.5804 1.7642 1.0125 1.0125 1.1293 1.1293 1.0396 0.9566
0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.74814415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34899590
PAW double counting = 5707.15851316 -5645.70192662
entropy T*S EENTRO = 0.01937907
eigenvalues EBANDS = -563.16378997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40290618 eV
energy without entropy = -90.42228525 energy(sigma->0) = -90.40936587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7255391E-03 (-0.1448369E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0430232 magnetization
Broyden mixing:
rms(total) = 0.29744E-02 rms(broyden)= 0.29742E-02
rms(prec ) = 0.37325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
6.2469 2.9653 2.3606 2.2005 1.0333 1.0333 1.1642 1.1642 0.9902 0.9902
0.9824 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.83258714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35017903
PAW double counting = 5709.62683551 -5648.17143276
entropy T*S EENTRO = 0.01938892
eigenvalues EBANDS = -563.08008171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40363172 eV
energy without entropy = -90.42302064 energy(sigma->0) = -90.41009469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3285883E-03 (-0.1111185E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0427626 magnetization
Broyden mixing:
rms(total) = 0.10337E-02 rms(broyden)= 0.10320E-02
rms(prec ) = 0.14095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9385
7.0226 3.4629 2.3982 2.3982 1.6078 1.0540 1.0540 1.1853 1.1853 1.0258
1.0258 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.78584890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34656912
PAW double counting = 5710.47986313 -5649.02410542
entropy T*S EENTRO = 0.01937118
eigenvalues EBANDS = -563.12387585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40396031 eV
energy without entropy = -90.42333149 energy(sigma->0) = -90.41041737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1654988E-03 (-0.4290931E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0422502 magnetization
Broyden mixing:
rms(total) = 0.76277E-03 rms(broyden)= 0.76177E-03
rms(prec ) = 0.97306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.2538 3.9753 2.6359 2.2136 1.6370 1.0552 1.0552 1.1589 1.1589 1.1074
1.1074 0.9660 0.8502 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.83353525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34994581
PAW double counting = 5712.99374805 -5651.53885419
entropy T*S EENTRO = 0.01935482
eigenvalues EBANDS = -563.07885147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40412581 eV
energy without entropy = -90.42348062 energy(sigma->0) = -90.41057741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2955351E-04 (-0.3807719E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0422893 magnetization
Broyden mixing:
rms(total) = 0.63821E-03 rms(broyden)= 0.63814E-03
rms(prec ) = 0.79776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
7.5316 4.0708 2.5669 2.0802 2.0802 1.0719 1.0719 1.2956 1.2956 1.1968
1.1968 1.0148 0.9232 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.82254803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34925739
PAW double counting = 5712.44872986 -5650.99372124
entropy T*S EENTRO = 0.01936872
eigenvalues EBANDS = -563.08930849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40415536 eV
energy without entropy = -90.42352408 energy(sigma->0) = -90.41061160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4697132E-04 (-0.8687582E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0423501 magnetization
Broyden mixing:
rms(total) = 0.42942E-03 rms(broyden)= 0.42928E-03
rms(prec ) = 0.55321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9497
7.6613 4.3803 2.7797 2.7797 2.1476 1.5488 1.0596 1.0596 1.0620 1.0620
1.0836 1.0836 0.8987 0.8496 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.80892823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34893123
PAW double counting = 5711.28240108 -5649.82736343
entropy T*S EENTRO = 0.01938035
eigenvalues EBANDS = -563.10268977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40420233 eV
energy without entropy = -90.42358269 energy(sigma->0) = -90.41066245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9921817E-05 (-0.4729471E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0423501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.04891524
-Hartree energ DENC = -2828.80000846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34848855
PAW double counting = 5710.96237989 -5649.50720081
entropy T*S EENTRO = 0.01937198
eigenvalues EBANDS = -563.11130985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40421225 eV
energy without entropy = -90.42358423 energy(sigma->0) = -90.41066958
--------------------------------------------------------------------------------------------------------
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 -79.6813 2 -79.6959 3 -79.6307 4 -79.6454 5 -93.1080
6 -93.1152 7 -92.9786 8 -92.8343 9 -39.6453 10 -39.6162
11 -39.6353 12 -39.6453 13 -39.5592 14 -39.6396 15 -39.7670
16 -39.7752 17 -39.8316 18 -44.0389
E-fermi : -5.7916 XC(G=0): -2.6675 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0095 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.037 -0.015 0.006 0.047 0.019 -0.008
-16.762 20.568 0.048 0.019 -0.008 -0.060 -0.024 0.010
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-0.015 0.019 0.023 -10.258 0.068 -0.031 12.672 -0.090
0.006 -0.008 -0.044 0.068 -10.332 0.059 -0.090 12.771
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total augmentation occupancy for first ion, spin component: 1
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0.130 0.121 2.278 -0.045 0.088 0.284 -0.031 0.060
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-0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -30.30013 925.51128 -36.16432 -9.83354 -144.73750 -596.78826
Hartree 723.01031 1353.32214 752.47959 -40.71488 -85.21409 -429.86142
E(xc) -204.18179 -203.44114 -204.34985 0.17573 -0.14611 -0.29327
Local -1273.05490 -2830.60473 -1309.85555 63.17451 223.50628 1014.27531
n-local 16.64121 16.62760 15.98992 0.24057 -0.33086 -0.28413
augment 7.28428 6.35787 8.13832 -0.77995 0.32732 0.43989
Kinetic 749.89223 721.47258 763.11736 -12.07332 6.69211 12.24663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1757244 -3.2213511 -3.1114808 0.1891131 0.0971593 -0.2652440
in kB -5.0880737 -5.1611757 -4.9851440 0.3029927 0.1556665 -0.4249679
external PRESSURE = -5.0781311 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.168E+03 0.505E+02 0.453E+02 -.184E+03 -.566E+02 -.245E+01 0.153E+02 0.608E+01 -.992E-04 -.123E-03 0.489E-03
-.158E+02 -.402E+02 0.128E+03 0.270E+00 0.355E+02 -.138E+03 0.156E+02 0.468E+01 0.104E+02 0.652E-03 0.332E-03 -.279E-03
0.166E+02 0.646E+02 -.159E+03 -.534E+01 -.687E+02 0.174E+03 -.113E+02 0.419E+01 -.150E+02 -.143E-04 -.585E-03 0.244E-03
0.105E+03 -.142E+03 0.512E+02 -.133E+03 0.137E+03 -.745E+02 0.284E+02 0.512E+01 0.233E+02 -.671E-03 0.588E-03 -.127E-03
0.100E+03 0.142E+03 -.261E+01 -.103E+03 -.145E+03 0.233E+01 0.265E+01 0.228E+01 0.250E+00 -.110E-02 -.305E-03 0.102E-02
-.159E+03 0.601E+02 0.316E+02 0.163E+03 -.609E+02 -.316E+02 -.385E+01 0.767E+00 0.437E-02 0.119E-02 0.354E-03 -.249E-03
0.862E+02 -.464E+02 -.141E+03 -.880E+02 0.483E+02 0.144E+03 0.184E+01 -.186E+01 -.246E+01 -.879E-04 0.460E-03 -.449E-03
-.440E+02 -.142E+03 0.476E+02 0.447E+02 0.146E+03 -.477E+02 -.812E+00 -.318E+01 0.152E+00 0.518E-04 0.416E-03 -.535E-04
0.559E+01 0.445E+02 -.234E+02 -.539E+01 -.472E+02 0.249E+02 -.192E+00 0.273E+01 -.159E+01 -.915E-04 -.976E-04 0.870E-04
0.440E+02 0.161E+02 0.267E+02 -.464E+02 -.161E+02 -.286E+02 0.248E+01 -.422E-01 0.191E+01 -.919E-04 -.547E-04 0.957E-04
-.303E+02 0.276E+02 0.355E+02 0.316E+02 -.293E+02 -.379E+02 -.130E+01 0.167E+01 0.240E+01 0.905E-04 -.665E-04 -.654E-04
-.441E+02 -.210E+00 -.274E+02 0.462E+02 0.803E+00 0.296E+02 -.206E+01 -.590E+00 -.229E+01 0.103E-03 -.292E-05 0.577E-04
0.489E+02 -.329E+00 -.181E+02 -.520E+02 -.540E-01 0.185E+02 0.317E+01 0.327E+00 -.327E+00 -.608E-04 0.111E-04 0.655E-05
-.952E+01 -.188E+02 -.453E+02 0.109E+02 0.198E+02 0.479E+02 -.141E+01 -.102E+01 -.263E+01 0.165E-05 0.665E-04 0.562E-04
0.241E+02 -.288E+02 0.222E+02 -.266E+02 0.301E+02 -.231E+02 0.265E+01 -.135E+01 0.895E+00 0.178E-05 0.803E-04 -.639E-05
-.303E+02 -.199E+02 0.284E+02 0.326E+02 0.206E+02 -.304E+02 -.227E+01 -.687E+00 0.204E+01 0.613E-05 0.650E-04 -.358E-04
-.215E+02 -.285E+02 -.248E+02 0.223E+02 0.296E+02 0.275E+02 -.841E+00 -.108E+01 -.271E+01 -.227E-05 0.858E-04 0.468E-04
-.572E+02 -.779E+02 -.503E+00 0.636E+02 0.835E+02 0.148E+00 -.624E+01 -.564E+01 0.418E+00 -.505E-03 -.305E-03 0.417E-04
-----------------------------------------------------------------------------------------------
-.240E+02 -.217E+02 -.208E+02 0.213E-13 -.185E-12 -.463E-13 0.240E+02 0.216E+02 0.208E+02 -.626E-03 0.919E-03 0.876E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63975 2.53289 4.90373 -0.003969 0.003408 -0.012938
5.29060 4.85698 3.69970 0.006034 -0.016947 -0.012668
3.19160 3.61551 6.91388 -0.028709 0.056123 -0.004019
2.67497 6.15656 6.01908 -0.139793 -0.039419 -0.034083
3.28415 2.39591 5.81826 0.007051 -0.029329 -0.029207
5.86389 3.43946 4.29953 -0.046093 -0.032297 0.003453
2.51248 5.07813 7.26045 -0.009727 -0.007227 -0.009653
5.50754 6.48761 3.62216 -0.078724 0.046825 -0.018978
3.37493 1.10870 6.56373 0.002797 0.062155 -0.021268
2.09573 2.41858 4.91308 0.046846 0.012882 0.045806
6.47277 2.66339 3.18883 0.011170 0.002355 0.006278
6.84474 3.72798 5.38630 -0.003629 0.005054 -0.008456
1.04522 4.91347 7.41686 -0.003140 -0.054207 0.033915
3.18308 5.57008 8.49685 -0.010825 0.003201 -0.020579
4.23065 7.13960 3.19562 0.073183 -0.088343 0.025106
6.58720 6.81351 2.65016 0.032039 0.026280 -0.032919
5.89742 7.01687 4.96743 -0.024693 0.006793 0.028580
3.40415 6.78995 5.99496 0.170181 0.042693 0.061629
-----------------------------------------------------------------------------------
total drift: 0.016136 -0.022803 0.010013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4042122537 eV
energy without entropy= -90.4235842341 energy(sigma->0) = -90.41066958
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.951 0.010 4.205
5 0.670 0.955 0.307 1.932
6 0.670 0.957 0.309 1.936
7 0.674 0.960 0.299 1.932
8 0.686 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.337
User time (sec): 158.497
System time (sec): 0.840
Elapsed time (sec): 159.517
Maximum memory used (kb): 884404.
Average memory used (kb): N/A
Minor page faults: 159955
Major page faults: 0
Voluntary context switches: 2550