./iterations/neb0_image06_iter127_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 02:24:17
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 0.470 0.228 0.489- 5 1.64 6 1.64
2 0.562 0.475 0.421- 8 1.62 6 1.63
3 0.321 0.355 0.674- 7 1.64 5 1.65
4 0.347 0.574 0.521- 7 1.66 8 1.70
5 0.329 0.224 0.573- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.602 0.319 0.449- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.292 0.515 0.666- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.493 0.619 0.445- 16 1.50 17 1.52 2 1.62 4 1.70
9 0.330 0.102 0.657- 5 1.48
10 0.214 0.224 0.478- 5 1.50
11 0.656 0.263 0.323- 6 1.48
12 0.701 0.320 0.561- 6 1.49
13 0.144 0.536 0.679- 7 1.50
14 0.363 0.580 0.779- 7 1.49
15 0.383 0.803 0.472-
16 0.484 0.679 0.308- 8 1.50
17 0.590 0.699 0.530- 8 1.52
18 0.329 0.757 0.504-
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)
0.470196290 0.228142330 0.488949520
0.562184480 0.474893410 0.421067240
0.320868450 0.354618310 0.674459640
0.347451260 0.573786340 0.521353440
0.329231040 0.224461250 0.573365420
0.601510410 0.318856320 0.449494170
0.291574230 0.515326750 0.666084360
0.492772510 0.619468920 0.445175940
0.329938670 0.102065380 0.657301430
0.213946560 0.224300380 0.477787170
0.655777720 0.262561760 0.323295940
0.700748450 0.319925290 0.560865400
0.144003550 0.535970760 0.678539320
0.363294220 0.580007530 0.779457730
0.383396390 0.803189120 0.472436470
0.483626330 0.679196690 0.307584860
0.590477730 0.698807520 0.529526630
0.329087790 0.756939820 0.504313300
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)
0.47019629 0.22814233 0.48894952
0.56218448 0.47489341 0.42106724
0.32086845 0.35461831 0.67445964
0.34745126 0.57378634 0.52135344
0.32923104 0.22446125 0.57336542
0.60151041 0.31885632 0.44949417
0.29157423 0.51532675 0.66608436
0.49277251 0.61946892 0.44517594
0.32993867 0.10206538 0.65730143
0.21394656 0.22430038 0.47778717
0.65577772 0.26256176 0.32329594
0.70074845 0.31992529 0.56086540
0.14400355 0.53597076 0.67853932
0.36329422 0.58000753 0.77945773
0.38339639 0.80318912 0.47243647
0.48362633 0.67919669 0.30758486
0.59047773 0.69880752 0.52952663
0.32908779 0.75693982 0.50431330
position of ions in cartesian coordinates (Angst):
4.70196290 2.28142330 4.88949520
5.62184480 4.74893410 4.21067240
3.20868450 3.54618310 6.74459640
3.47451260 5.73786340 5.21353440
3.29231040 2.24461250 5.73365420
6.01510410 3.18856320 4.49494170
2.91574230 5.15326750 6.66084360
4.92772510 6.19468920 4.45175940
3.29938670 1.02065380 6.57301430
2.13946560 2.24300380 4.77787170
6.55777720 2.62561760 3.23295940
7.00748450 3.19925290 5.60865400
1.44003550 5.35970760 6.78539320
3.63294220 5.80007530 7.79457730
3.83396390 8.03189120 4.72436470
4.83626330 6.79196690 3.07584860
5.90477730 6.98807520 5.29526630
3.29087790 7.56939820 5.04313300
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
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) : 0.3748658E+03 (-0.1430690E+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 = 1150.82997355
-Hartree energ DENC = -2941.87486144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53666419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00345129
eigenvalues EBANDS = -267.34738149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.86576151 eV
energy without entropy = 374.86921280 energy(sigma->0) = 374.86691194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3710644E+03 (-0.3592049E+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 = 1150.82997355
-Hartree energ DENC = -2941.87486144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53666419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168113
eigenvalues EBANDS = -638.41688916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80138626 eV
energy without entropy = 3.79970513 energy(sigma->0) = 3.80082589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9931475E+02 (-0.9899947E+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 = 1150.82997355
-Hartree energ DENC = -2941.87486144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53666419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01672505
eigenvalues EBANDS = -737.74668413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51336480 eV
energy without entropy = -95.53008984 energy(sigma->0) = -95.51893981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4772486E+01 (-0.4758935E+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 = 1150.82997355
-Hartree energ DENC = -2941.87486144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53666419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02274179
eigenvalues EBANDS = -742.52518683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28585075 eV
energy without entropy = -100.30859254 energy(sigma->0) = -100.29343135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.9844854E-01 (-0.9840176E-01)
number of electron 50.0000056 magnetization
augmentation part 2.6982279 magnetization
Broyden mixing:
rms(total) = 0.22531E+01 rms(broyden)= 0.22522E+01
rms(prec ) = 0.27542E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -2941.87486144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53666419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02232834
eigenvalues EBANDS = -742.62322191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38429929 eV
energy without entropy = -100.40662762 energy(sigma->0) = -100.39174206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8549698E+01 (-0.3076795E+01)
number of electron 50.0000047 magnetization
augmentation part 2.1347497 magnetization
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3044.08479442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23335779
PAW double counting = 3138.65481288 -3077.03266627
entropy T*S EENTRO = 0.03121262
eigenvalues EBANDS = -637.10164869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.83460135 eV
energy without entropy = -91.86581397 energy(sigma->0) = -91.84500555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8017772E+00 (-0.1746324E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0424180 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00
rms(prec ) = 0.58410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1345 1.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3071.46689921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34965071
PAW double counting = 4826.92394524 -4765.42719640
entropy T*S EENTRO = 0.02972752
eigenvalues EBANDS = -610.90717673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03282413 eV
energy without entropy = -91.06255165 energy(sigma->0) = -91.04273331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3756167E+00 (-0.4977530E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0629543 magnetization
Broyden mixing:
rms(total) = 0.16909E+00 rms(broyden)= 0.16908E+00
rms(prec ) = 0.23051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2025 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3086.87295058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56082234
PAW double counting = 5549.25768865 -5487.75838536
entropy T*S EENTRO = 0.02463566
eigenvalues EBANDS = -596.33414291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65720747 eV
energy without entropy = -90.68184313 energy(sigma->0) = -90.66541935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9250552E-01 (-0.1370892E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0654265 magnetization
Broyden mixing:
rms(total) = 0.41795E-01 rms(broyden)= 0.41773E-01
rms(prec ) = 0.86209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
2.3977 1.0998 1.0998 1.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3103.30264187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58209174
PAW double counting = 5859.87375726 -5798.42653499
entropy T*S EENTRO = 0.02234276
eigenvalues EBANDS = -580.77884159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56470195 eV
energy without entropy = -90.58704471 energy(sigma->0) = -90.57214954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8919604E-02 (-0.4187089E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0558694 magnetization
Broyden mixing:
rms(total) = 0.29900E-01 rms(broyden)= 0.29887E-01
rms(prec ) = 0.54369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
2.4583 2.4583 0.9620 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3112.72304961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94588235
PAW double counting = 5868.52473663 -5807.08959771
entropy T*S EENTRO = 0.02137240
eigenvalues EBANDS = -571.70025115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55578235 eV
energy without entropy = -90.57715475 energy(sigma->0) = -90.56290648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4410321E-02 (-0.1344711E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0630609 magnetization
Broyden mixing:
rms(total) = 0.16419E-01 rms(broyden)= 0.16408E-01
rms(prec ) = 0.31819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
2.5898 2.3086 0.9805 1.1421 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3114.68184021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88457878
PAW double counting = 5789.63759826 -5728.15637679
entropy T*S EENTRO = 0.02142436
eigenvalues EBANDS = -569.73070181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56019267 eV
energy without entropy = -90.58161703 energy(sigma->0) = -90.56733412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1483354E-02 (-0.1960437E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0619829 magnetization
Broyden mixing:
rms(total) = 0.11785E-01 rms(broyden)= 0.11784E-01
rms(prec ) = 0.23219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
2.9635 2.7014 1.4676 0.9574 1.2615 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3116.83657461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96391573
PAW double counting = 5806.47655264 -5744.99799499
entropy T*S EENTRO = 0.02075971
eigenvalues EBANDS = -567.65345924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56167602 eV
energy without entropy = -90.58243573 energy(sigma->0) = -90.56859592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.4796731E-02 (-0.4707726E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0583616 magnetization
Broyden mixing:
rms(total) = 0.80507E-02 rms(broyden)= 0.80393E-02
rms(prec ) = 0.13308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
3.5248 2.5516 1.9477 0.9334 1.1105 1.1105 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3119.20600490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99982023
PAW double counting = 5807.10991749 -5745.62657458
entropy T*S EENTRO = 0.01892714
eigenvalues EBANDS = -565.32768289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56647275 eV
energy without entropy = -90.58539989 energy(sigma->0) = -90.57278180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1298210E-02 (-0.8973779E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0597932 magnetization
Broyden mixing:
rms(total) = 0.62171E-02 rms(broyden)= 0.62163E-02
rms(prec ) = 0.10111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
3.9700 2.4225 2.3626 1.1553 1.1553 0.9365 0.9365 0.9865 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3119.56713074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00224649
PAW double counting = 5806.09377469 -5744.60663963
entropy T*S EENTRO = 0.01885926
eigenvalues EBANDS = -564.97400577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56777096 eV
energy without entropy = -90.58663022 energy(sigma->0) = -90.57405738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2321324E-02 (-0.7376692E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0595095 magnetization
Broyden mixing:
rms(total) = 0.31559E-02 rms(broyden)= 0.31524E-02
rms(prec ) = 0.58749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
5.5829 2.6652 2.2818 1.6453 1.0756 1.0756 1.1252 1.1252 0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.10135284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01572112
PAW double counting = 5811.75371672 -5750.27082507
entropy T*S EENTRO = 0.01888319
eigenvalues EBANDS = -564.45136015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57009228 eV
energy without entropy = -90.58897547 energy(sigma->0) = -90.57638668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2150109E-02 (-0.2809742E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0599365 magnetization
Broyden mixing:
rms(total) = 0.38650E-02 rms(broyden)= 0.38639E-02
rms(prec ) = 0.53757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
6.3236 2.9685 2.5836 1.8113 1.0787 1.0787 1.1347 1.1347 1.1490 0.9318
0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.15045546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00338255
PAW double counting = 5808.18918471 -5746.70690217
entropy T*S EENTRO = 0.01850405
eigenvalues EBANDS = -564.39108082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57224239 eV
energy without entropy = -90.59074645 energy(sigma->0) = -90.57841041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.9129466E-03 (-0.2121563E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0603069 magnetization
Broyden mixing:
rms(total) = 0.17185E-02 rms(broyden)= 0.17160E-02
rms(prec ) = 0.27001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
6.4375 2.9924 2.6425 1.7793 1.1072 1.1072 1.1373 1.1373 1.2138 0.9684
0.8854 0.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.18784840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00176138
PAW double counting = 5807.84235056 -5746.35892720
entropy T*S EENTRO = 0.01782737
eigenvalues EBANDS = -564.35344380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57315534 eV
energy without entropy = -90.59098271 energy(sigma->0) = -90.57909780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3472898E-03 (-0.2247683E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0597442 magnetization
Broyden mixing:
rms(total) = 0.20978E-02 rms(broyden)= 0.20955E-02
rms(prec ) = 0.28795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.1905 3.3074 2.5154 2.1444 1.1044 1.1044 1.0844 1.0844 1.2005 1.2005
0.9934 0.9934 0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.18164065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00244594
PAW double counting = 5809.19462432 -5747.71193748
entropy T*S EENTRO = 0.01752514
eigenvalues EBANDS = -564.35964464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57350263 eV
energy without entropy = -90.59102777 energy(sigma->0) = -90.57934434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2436558E-03 (-0.3927772E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0599718 magnetization
Broyden mixing:
rms(total) = 0.14323E-02 rms(broyden)= 0.14320E-02
rms(prec ) = 0.19981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9137
7.7277 3.7459 2.6099 2.1368 1.1103 1.1103 1.3310 1.1030 1.1030 1.1457
1.1457 0.9384 0.7917 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.08321591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99667935
PAW double counting = 5808.39451762 -5746.91153230
entropy T*S EENTRO = 0.01736253
eigenvalues EBANDS = -564.45268233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57374629 eV
energy without entropy = -90.59110882 energy(sigma->0) = -90.57953380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.6631825E-04 (-0.9930844E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0599726 magnetization
Broyden mixing:
rms(total) = 0.79762E-03 rms(broyden)= 0.79730E-03
rms(prec ) = 0.12600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0598
8.0942 4.8372 2.7552 2.7552 1.9067 1.1138 1.1138 1.4188 1.1315 1.1315
0.9621 0.9621 0.9995 0.9995 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.08750008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99735989
PAW double counting = 5808.85347693 -5747.37089573
entropy T*S EENTRO = 0.01727080
eigenvalues EBANDS = -564.44864917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57381260 eV
energy without entropy = -90.59108341 energy(sigma->0) = -90.57956954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.6663171E-04 (-0.5190160E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0599468 magnetization
Broyden mixing:
rms(total) = 0.12041E-02 rms(broyden)= 0.12030E-02
rms(prec ) = 0.15629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0008
8.4019 5.1697 2.8617 2.6143 1.9678 1.1137 1.1137 1.2334 1.1352 1.1352
1.0207 1.0207 0.9049 0.9049 0.7077 0.7077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.05318809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99630531
PAW double counting = 5808.73547839 -5747.25308752
entropy T*S EENTRO = 0.01703914
eigenvalues EBANDS = -564.48155122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57387924 eV
energy without entropy = -90.59091838 energy(sigma->0) = -90.57955895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9996147E-06 (-0.6434485E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0599468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.82997355
-Hartree energ DENC = -3120.05824246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99669022
PAW double counting = 5808.89954778 -5747.41711276
entropy T*S EENTRO = 0.01697826
eigenvalues EBANDS = -564.47686403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57387824 eV
energy without entropy = -90.59085649 energy(sigma->0) = -90.57953766
--------------------------------------------------------------------------------------------------------
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 -79.6486 2 -79.5236 3 -79.6566 4 -79.5905 5 -93.1189
6 -93.0434 7 -93.1306 8 -93.3238 9 -39.6462 10 -39.6445
11 -39.5877 12 -39.5946 13 -39.6739 14 -39.6711 15 -40.7161
16 -39.7809 17 -39.6678 18 -41.0811
E-fermi : -5.6882 XC(G=0): -2.5526 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2710 2.00000
2 -23.7422 2.00000
3 -23.6725 2.00000
4 -23.1049 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
13.673 -16.753 -0.041 -0.022 0.005 0.052 0.027 -0.006
-16.753 20.557 0.052 0.028 -0.006 -0.066 -0.035 0.008
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-0.022 0.028 0.012 -10.239 0.057 -0.016 12.647 -0.077
0.005 -0.006 -0.042 0.057 -10.340 0.056 -0.077 12.781
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-0.006 0.008 0.056 -0.077 12.781 -0.076 0.103 -15.720
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.144 0.074 -0.017 0.058 0.030 -0.007
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0.144 0.134 2.270 -0.028 0.082 0.282 -0.018 0.057
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-0.007 -0.003 0.057 -0.079 0.415 0.016 -0.022 0.078
------------------------ 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 188.00240 1285.93839 -323.11292 -71.97156 -103.17674 -702.16869
Hartree 884.91415 1710.75946 524.38490 -58.20995 -71.15203 -464.66442
E(xc) -204.48008 -203.82567 -204.94858 -0.06555 -0.10792 -0.62617
Local -1649.75706 -3554.23001 -792.62650 130.95686 170.80270 1145.48171
n-local 13.85013 14.63493 15.03137 0.96215 0.17623 0.62104
augment 7.64849 6.92773 7.97051 -0.18562 0.09485 0.62591
Kinetic 747.53320 733.47012 761.16893 -4.41072 3.73926 21.39272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7557207 1.2079921 -4.5992405 -2.9243986 0.3763487 0.6621005
in kB -7.6195079 1.9354176 -7.3687988 -4.6854052 0.6029773 1.0608024
external PRESSURE = -4.3509630 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
-----------------------------------------------------------------------------------------------
-.419E+02 0.194E+03 0.692E+02 0.439E+02 -.211E+03 -.781E+02 -.201E+01 0.168E+02 0.889E+01 -.466E-02 -.792E-03 0.262E-02
-.153E+03 -.461E+02 0.130E+03 0.159E+03 0.476E+02 -.140E+03 -.579E+01 -.223E+01 0.105E+02 -.325E-02 0.364E-02 0.938E-03
0.737E+02 0.696E+02 -.204E+03 -.692E+02 -.764E+02 0.225E+03 -.446E+01 0.642E+01 -.209E+02 -.333E-02 0.295E-02 0.743E-02
0.131E+03 -.117E+03 0.520E+02 -.144E+03 0.118E+03 -.661E+02 0.142E+02 -.160E+01 0.142E+02 -.880E-02 0.158E-02 0.160E-02
0.117E+03 0.147E+03 -.826E+01 -.119E+03 -.149E+03 0.831E+01 0.215E+01 0.238E+01 0.123E-01 -.581E-02 0.230E-02 0.534E-02
-.171E+03 0.793E+02 0.399E+02 0.175E+03 -.798E+02 -.404E+02 -.321E+01 0.642E+00 0.353E+00 0.141E-02 0.140E-02 0.428E-03
0.104E+03 -.951E+02 -.138E+03 -.105E+03 0.960E+02 0.141E+03 0.101E+01 -.719E+00 -.302E+01 -.844E-03 0.546E-03 -.155E-02
-.599E+02 -.168E+03 0.626E+02 0.653E+02 0.168E+03 -.645E+02 -.566E+01 -.111E+00 0.232E+01 -.717E-02 0.944E-03 0.320E-02
0.987E+01 0.426E+02 -.279E+02 -.987E+01 -.453E+02 0.297E+02 -.283E-01 0.264E+01 -.182E+01 -.708E-03 -.385E-03 0.736E-03
0.448E+02 0.169E+02 0.278E+02 -.470E+02 -.169E+02 -.298E+02 0.240E+01 0.217E-01 0.199E+01 -.715E-03 0.207E-03 0.255E-03
-.301E+02 0.229E+02 0.417E+02 0.313E+02 -.241E+02 -.444E+02 -.115E+01 0.120E+01 0.274E+01 0.307E-03 -.126E-03 -.680E-03
-.456E+02 0.881E+01 -.288E+02 0.476E+02 -.890E+01 0.311E+02 -.209E+01 -.622E-01 -.234E+01 0.810E-03 0.285E-03 0.966E-03
0.503E+02 -.142E+02 -.163E+02 -.532E+02 0.147E+02 0.164E+02 0.310E+01 -.397E+00 -.308E+00 0.106E-03 0.206E-03 0.169E-03
-.100E+02 -.261E+02 -.481E+02 0.116E+02 0.275E+02 0.505E+02 -.151E+01 -.136E+01 -.243E+01 -.529E-03 0.126E-03 0.271E-03
-.495E+01 -.412E+02 0.131E+02 0.735E+01 0.446E+02 -.147E+02 -.303E+01 -.297E+01 0.185E+01 -.851E-03 -.355E-03 0.504E-03
-.315E+01 -.283E+02 0.470E+02 0.268E+01 0.295E+02 -.495E+02 0.799E-01 -.120E+01 0.288E+01 -.779E-03 0.252E-03 -.459E-03
-.369E+02 -.347E+02 -.187E+02 0.384E+02 0.362E+02 0.202E+02 -.203E+01 -.155E+01 -.163E+01 -.152E-03 0.345E-03 0.742E-03
0.310E+02 -.307E+02 -.448E+01 -.340E+02 0.290E+02 0.601E+01 0.346E+01 0.272E+01 -.197E+01 -.864E-03 -.117E-02 0.681E-03
-----------------------------------------------------------------------------------------------
0.458E+01 -.207E+02 -.113E+02 0.711E-13 0.568E-13 0.613E-13 -.455E+01 0.207E+02 0.113E+02 -.358E-01 0.120E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70196 2.28142 4.88950 0.006164 0.023124 -0.008149
5.62184 4.74893 4.21067 0.544311 -0.691506 -0.283279
3.20868 3.54618 6.74460 -0.014055 -0.435131 -0.019526
3.47451 5.73786 5.21353 0.327248 -0.182314 0.081225
3.29231 2.24461 5.73365 0.056516 -0.009098 0.068677
6.01510 3.18856 4.49494 0.008164 0.131599 -0.105398
2.91574 5.15327 6.66084 0.034951 0.175909 -0.150883
4.92773 6.19469 4.45176 -0.242254 -0.337373 0.399183
3.29939 1.02065 6.57301 -0.028233 -0.011249 0.024456
2.13947 2.24300 4.77787 0.126596 0.046869 0.063720
6.55778 2.62562 3.23296 0.068240 -0.054369 0.034220
7.00748 3.19925 5.60865 -0.025012 -0.158870 -0.001956
1.44004 5.35971 6.78539 0.141592 0.112905 -0.198951
3.63294 5.80008 7.79458 0.025930 0.031061 -0.041780
3.83396 8.03189 4.72436 -0.634662 0.471825 0.244890
4.83626 6.79197 3.07585 -0.392943 -0.043085 0.386362
5.90478 6.98808 5.29527 -0.546226 -0.104456 -0.052310
3.29088 7.56940 5.04313 0.543672 1.034160 -0.440502
-----------------------------------------------------------------------------------
total drift: -0.005493 -0.033133 0.010995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5738782363 eV
energy without entropy= -90.5908564934 energy(sigma->0) = -90.57953766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.232 2.997 0.004 4.234
3 1.239 2.971 0.006 4.215
4 1.238 2.953 0.005 4.197
5 0.672 0.954 0.302 1.928
6 0.671 0.957 0.311 1.938
7 0.673 0.956 0.304 1.932
8 0.669 0.924 0.293 1.887
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.148 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.69 1.23 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.156
User time (sec): 158.412
System time (sec): 0.744
Elapsed time (sec): 159.307
Maximum memory used (kb): 890204.
Average memory used (kb): N/A
Minor page faults: 168420
Major page faults: 0
Voluntary context switches: 2899