./iterations/neb0_image06_iter226_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 07:02:41
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 0.475 0.229 0.488- 6 1.64 5 1.64
2 0.577 0.479 0.485- 6 1.63 8 1.64
3 0.292 0.351 0.650- 7 1.65 5 1.65
4 0.330 0.577 0.502- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.321 0.462- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.516 0.650- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.490 0.613 0.448- 16 1.48 17 1.53 2 1.64 4 1.73
9 0.334 0.105 0.664- 5 1.49
10 0.226 0.191 0.462- 5 1.49
11 0.649 0.304 0.320- 6 1.49
12 0.714 0.291 0.562- 6 1.48
13 0.146 0.547 0.697- 7 1.49
14 0.385 0.575 0.741- 7 1.48
15 0.388 0.811 0.529-
16 0.469 0.648 0.306- 8 1.48
17 0.591 0.718 0.495- 8 1.53
18 0.320 0.782 0.506-
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)
0.475044660 0.229192150 0.487868370
0.576757010 0.478984050 0.485032820
0.291996540 0.351107450 0.650332470
0.329620500 0.576575790 0.502305090
0.330716090 0.215586640 0.564816490
0.608718230 0.320826610 0.462020560
0.284264430 0.515760460 0.650208310
0.490212670 0.612970560 0.448302540
0.333799640 0.104805840 0.664045650
0.226027030 0.191307720 0.461853320
0.649306180 0.304007720 0.319849010
0.714009260 0.290745960 0.561737410
0.146251880 0.547338190 0.696970340
0.385246310 0.574523780 0.740675690
0.387969850 0.811288790 0.529004480
0.469400390 0.647570350 0.305774440
0.590600010 0.718266540 0.494553430
0.320145270 0.781659320 0.505707730
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)
0.47504466 0.22919215 0.48786837
0.57675701 0.47898405 0.48503282
0.29199654 0.35110745 0.65033247
0.32962050 0.57657579 0.50230509
0.33071609 0.21558664 0.56481649
0.60871823 0.32082661 0.46202056
0.28426443 0.51576046 0.65020831
0.49021267 0.61297056 0.44830254
0.33379964 0.10480584 0.66404565
0.22602703 0.19130772 0.46185332
0.64930618 0.30400772 0.31984901
0.71400926 0.29074596 0.56173741
0.14625188 0.54733819 0.69697034
0.38524631 0.57452378 0.74067569
0.38796985 0.81128879 0.52900448
0.46940039 0.64757035 0.30577444
0.59060001 0.71826654 0.49455343
0.32014527 0.78165932 0.50570773
position of ions in cartesian coordinates (Angst):
4.75044660 2.29192150 4.87868370
5.76757010 4.78984050 4.85032820
2.91996540 3.51107450 6.50332470
3.29620500 5.76575790 5.02305090
3.30716090 2.15586640 5.64816490
6.08718230 3.20826610 4.62020560
2.84264430 5.15760460 6.50208310
4.90212670 6.12970560 4.48302540
3.33799640 1.04805840 6.64045650
2.26027030 1.91307720 4.61853320
6.49306180 3.04007720 3.19849010
7.14009260 2.90745960 5.61737410
1.46251880 5.47338190 6.96970340
3.85246310 5.74523780 7.40675690
3.87969850 8.11288790 5.29004480
4.69400390 6.47570350 3.05774440
5.90600010 7.18266540 4.94553430
3.20145270 7.81659320 5.05707730
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4062 (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) : 0.3725392E+03 (-0.1431046E+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 = 1142.28962326
-Hartree energ DENC = -2935.76954122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34092173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01290239
eigenvalues EBANDS = -267.03375811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.53916127 eV
energy without entropy = 372.55206366 energy(sigma->0) = 372.54346206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3681480E+03 (-0.3558296E+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 = 1142.28962326
-Hartree energ DENC = -2935.76954122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34092173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00672884
eigenvalues EBANDS = -635.20135000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.39120060 eV
energy without entropy = 4.38447176 energy(sigma->0) = 4.38895766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9972727E+02 (-0.9934423E+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 = 1142.28962326
-Hartree energ DENC = -2935.76954122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34092173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023527
eigenvalues EBANDS = -734.94212338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33606634 eV
energy without entropy = -95.35630161 energy(sigma->0) = -95.34281143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4827306E+01 (-0.4811450E+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 = 1142.28962326
-Hartree energ DENC = -2935.76954122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34092173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02675832
eigenvalues EBANDS = -739.77595242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16337233 eV
energy without entropy = -100.19013065 energy(sigma->0) = -100.17229177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1010776E+00 (-0.1010368E+00)
number of electron 50.0000050 magnetization
augmentation part 2.6832584 magnetization
Broyden mixing:
rms(total) = 0.22403E+01 rms(broyden)= 0.22394E+01
rms(prec ) = 0.27434E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -2935.76954122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34092173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02647528
eigenvalues EBANDS = -739.87674698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26444994 eV
energy without entropy = -100.29092522 energy(sigma->0) = -100.27327503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8522074E+01 (-0.3027507E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1142599 magnetization
Broyden mixing:
rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
1.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3036.71684163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03509463
PAW double counting = 3116.31358346 -3054.65917155
entropy T*S EENTRO = 0.01669906
eigenvalues EBANDS = -635.65651458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74237615 eV
energy without entropy = -91.75907521 energy(sigma->0) = -91.74794250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8157635E+00 (-0.1753186E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0248712 magnetization
Broyden mixing:
rms(total) = 0.48060E+00 rms(broyden)= 0.48053E+00
rms(prec ) = 0.58593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
1.1247 1.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3062.81815140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11384012
PAW double counting = 4770.27871611 -4708.73202933
entropy T*S EENTRO = 0.01500419
eigenvalues EBANDS = -610.70876679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92661264 eV
energy without entropy = -90.94161683 energy(sigma->0) = -90.93161404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3745184E+00 (-0.5675158E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0485501 magnetization
Broyden mixing:
rms(total) = 0.16642E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.22775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1815 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3078.05148193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33711442
PAW double counting = 5486.46210224 -5424.90719832
entropy T*S EENTRO = 0.01396913
eigenvalues EBANDS = -596.33137425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55209426 eV
energy without entropy = -90.56606339 energy(sigma->0) = -90.55675064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8897487E-01 (-0.1288064E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0486282 magnetization
Broyden mixing:
rms(total) = 0.42956E-01 rms(broyden)= 0.42934E-01
rms(prec ) = 0.87330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3892 1.0844 1.0844 1.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3094.47129445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34910774
PAW double counting = 5781.59358000 -5720.09537401
entropy T*S EENTRO = 0.01382738
eigenvalues EBANDS = -580.77774051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46311939 eV
energy without entropy = -90.47694676 energy(sigma->0) = -90.46772851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1028867E-01 (-0.3652713E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0400252 magnetization
Broyden mixing:
rms(total) = 0.28822E-01 rms(broyden)= 0.28813E-01
rms(prec ) = 0.54741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.5016 2.5016 0.9608 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3103.39866192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69999019
PAW double counting = 5800.68890450 -5739.20147942
entropy T*S EENTRO = 0.01397587
eigenvalues EBANDS = -572.18033440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45283071 eV
energy without entropy = -90.46680659 energy(sigma->0) = -90.45748934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4159332E-02 (-0.1027468E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0464248 magnetization
Broyden mixing:
rms(total) = 0.15800E-01 rms(broyden)= 0.15792E-01
rms(prec ) = 0.31565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
2.6894 1.9854 1.4836 0.9903 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3106.06926953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66161058
PAW double counting = 5718.55012932 -5657.02021737
entropy T*S EENTRO = 0.01405567
eigenvalues EBANDS = -569.51807318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45699005 eV
energy without entropy = -90.47104571 energy(sigma->0) = -90.46167527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2217148E-02 (-0.2931689E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0436629 magnetization
Broyden mixing:
rms(total) = 0.83451E-02 rms(broyden)= 0.83421E-02
rms(prec ) = 0.20222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
3.3196 2.4743 1.9416 1.1111 1.1111 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3108.73186726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76790877
PAW double counting = 5746.09053045 -5684.56546590
entropy T*S EENTRO = 0.01402326
eigenvalues EBANDS = -566.95911097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45920719 eV
energy without entropy = -90.47323046 energy(sigma->0) = -90.46388161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3987393E-02 (-0.1737625E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0447013 magnetization
Broyden mixing:
rms(total) = 0.68591E-02 rms(broyden)= 0.68574E-02
rms(prec ) = 0.11934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
3.5376 2.3945 2.3945 0.9408 1.1268 1.1268 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3110.41137042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76241701
PAW double counting = 5730.29027128 -5668.75242999
entropy T*S EENTRO = 0.01402158
eigenvalues EBANDS = -565.29087850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46319459 eV
energy without entropy = -90.47721617 energy(sigma->0) = -90.46786845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3222320E-02 (-0.8799601E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0439168 magnetization
Broyden mixing:
rms(total) = 0.35163E-02 rms(broyden)= 0.35129E-02
rms(prec ) = 0.66928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
5.2181 2.6610 2.2409 1.3439 0.9160 1.1022 1.1022 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.26095363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77977079
PAW double counting = 5738.60146574 -5677.06751066
entropy T*S EENTRO = 0.01403568
eigenvalues EBANDS = -564.45799929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46641691 eV
energy without entropy = -90.48045259 energy(sigma->0) = -90.47109547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2009399E-02 (-0.2968969E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0433261 magnetization
Broyden mixing:
rms(total) = 0.35054E-02 rms(broyden)= 0.35046E-02
rms(prec ) = 0.52077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9147
5.9749 2.7513 2.2797 1.8927 0.9483 0.9483 1.1047 1.1047 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.58191895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78150037
PAW double counting = 5741.50574274 -5679.97308334
entropy T*S EENTRO = 0.01402691
eigenvalues EBANDS = -564.13946849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46842631 eV
energy without entropy = -90.48245321 energy(sigma->0) = -90.47310194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.1583517E-02 (-0.3372494E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0435743 magnetization
Broyden mixing:
rms(total) = 0.17535E-02 rms(broyden)= 0.17512E-02
rms(prec ) = 0.27269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
6.7837 3.2248 2.5763 1.9692 1.0709 1.0709 1.3328 1.1335 1.1335 0.9388
0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.60043425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77524027
PAW double counting = 5739.80151974 -5678.26836884
entropy T*S EENTRO = 0.01401382
eigenvalues EBANDS = -564.11675502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47000982 eV
energy without entropy = -90.48402364 energy(sigma->0) = -90.47468110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7248578E-03 (-0.1043296E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0440016 magnetization
Broyden mixing:
rms(total) = 0.13330E-02 rms(broyden)= 0.13323E-02
rms(prec ) = 0.17175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.1310 3.4432 2.5477 2.0978 1.5250 1.0180 1.0180 1.1231 1.1231 0.9192
0.9774 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.51548205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76992004
PAW double counting = 5738.70676974 -5677.17282261
entropy T*S EENTRO = 0.01401212
eigenvalues EBANDS = -564.19790636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47073468 eV
energy without entropy = -90.48474680 energy(sigma->0) = -90.47540538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2029985E-03 (-0.1965277E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0439704 magnetization
Broyden mixing:
rms(total) = 0.77336E-03 rms(broyden)= 0.77326E-03
rms(prec ) = 0.10164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0937
7.4904 4.2130 2.6689 2.5248 1.7912 1.0689 1.0689 1.1582 1.1582 1.1146
1.1146 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.49861262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76917931
PAW double counting = 5738.60791017 -5677.07398980
entropy T*S EENTRO = 0.01401184
eigenvalues EBANDS = -564.21421104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47093768 eV
energy without entropy = -90.48494951 energy(sigma->0) = -90.47560829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1530684E-03 (-0.2704890E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0437631 magnetization
Broyden mixing:
rms(total) = 0.28380E-03 rms(broyden)= 0.28315E-03
rms(prec ) = 0.40126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
7.5574 4.4331 2.6328 2.4434 1.7866 1.0759 1.0759 1.4356 1.1458 1.1458
1.0707 0.9553 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.49570111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76939337
PAW double counting = 5739.08306412 -5677.54933496
entropy T*S EENTRO = 0.01401336
eigenvalues EBANDS = -564.21729998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47109075 eV
energy without entropy = -90.48510411 energy(sigma->0) = -90.47576187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1708918E-04 (-0.2426046E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0437720 magnetization
Broyden mixing:
rms(total) = 0.21099E-03 rms(broyden)= 0.21094E-03
rms(prec ) = 0.28846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0700
7.8217 4.6337 2.6232 2.6232 2.0461 1.5904 1.0804 1.0804 1.1824 1.1824
1.1953 1.1953 0.9325 0.9325 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.49466008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76930797
PAW double counting = 5739.11487508 -5677.58108792
entropy T*S EENTRO = 0.01401209
eigenvalues EBANDS = -564.21832943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47110784 eV
energy without entropy = -90.48511992 energy(sigma->0) = -90.47577853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2250916E-04 (-0.3729227E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0438199 magnetization
Broyden mixing:
rms(total) = 0.97152E-04 rms(broyden)= 0.96894E-04
rms(prec ) = 0.13569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0655
7.9748 4.9312 2.9902 2.6509 2.1538 1.7479 1.1271 1.1271 1.1155 1.1155
1.1142 1.1142 1.0333 1.0333 0.8946 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.49251075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76927290
PAW double counting = 5738.92558191 -5677.39174454
entropy T*S EENTRO = 0.01401087
eigenvalues EBANDS = -564.22051519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47113034 eV
energy without entropy = -90.48514121 energy(sigma->0) = -90.47580063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2725485E-05 (-0.6235953E-07)
number of electron 50.0000042 magnetization
augmentation part 2.0438199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.28962326
-Hartree energ DENC = -3111.49566145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76946031
PAW double counting = 5738.98452765 -5677.45075248
entropy T*S EENTRO = 0.01401133
eigenvalues EBANDS = -564.21749288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47113307 eV
energy without entropy = -90.48514440 energy(sigma->0) = -90.47580351
--------------------------------------------------------------------------------------------------------
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 -79.7503 2 -79.7362 3 -79.6253 4 -79.4818 5 -93.1125
6 -93.1236 7 -93.1072 8 -93.3897 9 -39.6141 10 -39.5849
11 -39.6987 12 -39.7244 13 -39.8239 14 -39.6054 15 -40.5439
16 -39.7511 17 -39.6440 18 -40.6753
E-fermi : -5.6800 XC(G=0): -2.5660 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2912 2.00000
2 -23.7646 2.00000
3 -23.6574 2.00000
4 -23.1016 2.00000
5 -14.1961 2.00000
6 -13.1462 2.00000
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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
13.690 -16.775 -0.036 -0.025 0.004 0.046 0.032 -0.006
-16.775 20.584 0.046 0.032 -0.006 -0.058 -0.041 0.007
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-0.025 0.032 0.010 -10.253 0.051 -0.014 12.666 -0.068
0.004 -0.006 -0.047 0.051 -10.365 0.063 -0.068 12.816
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total augmentation occupancy for first ion, spin component: 1
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0.131 0.119 2.276 -0.026 0.098 0.285 -0.015 0.065
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------------------------ 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 434.31143 1288.76574 -580.78970 -45.16312 -87.21025 -569.49178
Hartree 1069.75975 1726.46380 315.27606 -39.14529 -59.90417 -378.56653
E(xc) -204.12787 -203.69520 -204.86673 -0.03558 0.04386 -0.43766
Local -2076.46782 -3574.78543 -328.60136 84.13908 147.22888 933.32924
n-local 15.71443 14.12006 15.20043 1.65176 -1.75917 0.38652
augment 7.17062 6.95555 7.97482 -0.19915 0.17699 0.47674
Kinetic 739.46900 734.83059 765.44056 -3.80940 2.22598 15.49029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6374009 0.1881558 -2.8328633 -2.5617037 0.8021104 1.1868250
in kB -10.6342932 0.3014589 -4.5387493 -4.1043036 1.2851230 1.9015042
external PRESSURE = -4.9571945 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
-----------------------------------------------------------------------------------------------
-.483E+02 0.188E+03 0.786E+02 0.501E+02 -.203E+03 -.889E+02 -.175E+01 0.148E+02 0.104E+02 0.503E-04 -.344E-03 -.655E-04
-.186E+03 -.667E+02 0.357E+01 0.198E+03 0.723E+02 0.889E+01 -.118E+02 -.546E+01 -.126E+02 -.240E-03 0.251E-03 -.158E-03
0.125E+03 0.690E+02 -.169E+03 -.132E+03 -.748E+02 0.186E+03 0.648E+01 0.590E+01 -.167E+02 0.181E-05 0.186E-03 -.527E-04
0.148E+03 -.117E+03 0.983E+02 -.165E+03 0.122E+03 -.118E+03 0.174E+02 -.498E+01 0.193E+02 0.323E-03 0.343E-03 0.502E-04
0.982E+02 0.154E+03 -.899E+01 -.101E+03 -.157E+03 0.902E+01 0.239E+01 0.281E+01 0.142E+00 0.564E-04 -.397E-03 -.126E-03
-.171E+03 0.806E+02 0.573E+02 0.173E+03 -.803E+02 -.581E+02 -.279E+01 -.388E+00 0.661E+00 0.290E-04 -.118E-03 -.409E-04
0.982E+02 -.897E+02 -.140E+03 -.970E+02 0.919E+02 0.143E+03 -.850E+00 -.241E+01 -.310E+01 0.508E-04 0.417E-03 0.102E-03
-.545E+02 -.154E+03 0.844E+02 0.588E+02 0.155E+03 -.890E+02 -.494E+01 -.131E+01 0.467E+01 -.144E-03 0.185E-03 -.261E-04
0.754E+01 0.402E+02 -.321E+02 -.738E+01 -.426E+02 0.342E+02 -.335E-01 0.236E+01 -.214E+01 -.209E-05 -.646E-04 0.220E-05
0.404E+02 0.221E+02 0.307E+02 -.426E+02 -.227E+02 -.329E+02 0.224E+01 0.520E+00 0.219E+01 0.170E-04 -.415E-04 -.178E-05
-.270E+02 0.131E+02 0.480E+02 0.279E+02 -.136E+02 -.510E+02 -.847E+00 0.322E+00 0.305E+01 0.965E-05 -.221E-04 -.326E-04
-.450E+02 0.170E+02 -.251E+02 0.473E+02 -.178E+02 0.272E+02 -.229E+01 0.594E+00 -.220E+01 0.994E-05 -.742E-05 0.102E-04
0.457E+02 -.171E+02 -.249E+02 -.485E+02 0.179E+02 0.257E+02 0.293E+01 -.611E+00 -.108E+01 0.184E-04 0.271E-04 0.523E-04
-.172E+02 -.252E+02 -.492E+02 0.195E+02 0.264E+02 0.515E+02 -.220E+01 -.130E+01 -.193E+01 -.196E-04 0.459E-04 0.211E-04
-.128E+02 -.341E+02 -.930E+01 0.162E+02 0.364E+02 0.106E+02 -.405E+01 -.189E+01 -.150E+01 -.967E-05 0.883E-05 -.109E-05
-.131E+01 -.220E+02 0.515E+02 0.787E+00 0.225E+02 -.548E+02 0.445E+00 -.822E+00 0.308E+01 0.316E-05 0.417E-04 0.491E-05
-.345E+02 -.387E+02 -.509E+01 0.357E+02 0.405E+02 0.625E+01 -.207E+01 -.195E+01 -.764E+00 -.780E-04 0.245E-04 -.295E-04
0.308E+02 -.266E+02 0.788E+01 -.344E+02 0.255E+02 -.905E+01 0.426E+01 0.184E+01 0.139E+01 0.615E-04 0.257E-04 0.212E-04
-----------------------------------------------------------------------------------------------
-.254E+01 -.803E+01 -.282E+01 -.711E-13 -.817E-13 -.693E-13 0.254E+01 0.801E+01 0.282E+01 0.139E-03 0.561E-03 -.270E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75045 2.29192 4.87868 0.047261 -0.084663 0.064669
5.76757 4.78984 4.85033 -0.028543 0.172286 -0.179776
2.91997 3.51107 6.50332 0.096781 0.060892 -0.094213
3.29620 5.76576 5.02305 1.002498 -0.095683 -0.184388
3.30716 2.15587 5.64816 -0.263285 0.072528 0.178009
6.08718 3.20827 4.62021 -0.021502 -0.063418 -0.113531
2.84264 5.15760 6.50208 0.344764 -0.273289 -0.092045
4.90213 6.12971 4.48303 -0.641682 -0.155943 0.162676
3.33800 1.04806 6.64046 0.123467 -0.022254 -0.054120
2.26027 1.91308 4.61853 0.032653 0.008777 -0.039603
6.49306 3.04008 3.19849 0.079365 -0.180041 0.049037
7.14009 2.90746 5.61737 0.088574 -0.242852 -0.030504
1.46252 5.47338 6.96970 0.040975 0.194065 -0.357268
3.85246 5.74524 7.40676 0.086047 -0.075522 0.441671
3.87970 8.11289 5.29004 -0.680174 0.376610 -0.185237
4.69400 6.47570 3.05774 -0.082296 -0.267761 -0.174271
5.90600 7.18267 4.94553 -0.870737 -0.149376 0.394144
3.20145 7.81659 5.05708 0.645836 0.725642 0.214751
-----------------------------------------------------------------------------------
total drift: 0.000684 -0.013317 0.004863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4711330703 eV
energy without entropy= -90.4851444015 energy(sigma->0) = -90.47580351
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.237 2.983 0.005 4.226
3 1.236 2.970 0.005 4.211
4 1.246 2.925 0.006 4.177
5 0.671 0.953 0.305 1.930
6 0.675 0.964 0.314 1.953
7 0.673 0.955 0.297 1.926
8 0.669 0.916 0.273 1.859
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 9.16 15.65 1.21 26.03
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 156.028
User time (sec): 155.204
System time (sec): 0.824
Elapsed time (sec): 156.197
Maximum memory used (kb): 886156.
Average memory used (kb): N/A
Minor page faults: 163089
Major page faults: 0
Voluntary context switches: 3411