./iterations/neb0_image09_iter67_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 2024.09.29 23:36:16
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 0.472 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 5 1.65 7 1.65
4 0.368 0.585 0.539- 7 1.64 8 1.64
5 0.336 0.216 0.587- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.340 0.103 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.655- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472438470 0.212732090 0.494615710
0.559868530 0.451641930 0.402159370
0.329012920 0.355012060 0.674619950
0.368085340 0.585231250 0.538571150
0.336188650 0.216283980 0.586503690
0.603038940 0.298859770 0.445078490
0.296610910 0.516289530 0.669322450
0.506640310 0.599057580 0.451104310
0.340118670 0.102509800 0.681622680
0.218340280 0.209030150 0.496061810
0.658798770 0.232146420 0.324787220
0.701860770 0.306603830 0.556477650
0.150277870 0.538293210 0.655387900
0.351325200 0.576756950 0.793732340
0.323608910 0.878041930 0.413222370
0.475932400 0.678273630 0.329529980
0.610719920 0.663658010 0.536078440
0.307219300 0.852095810 0.482182460
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)
0.47243847 0.21273209 0.49461571
0.55986853 0.45164193 0.40215937
0.32901292 0.35501206 0.67461995
0.36808534 0.58523125 0.53857115
0.33618865 0.21628398 0.58650369
0.60303894 0.29885977 0.44507849
0.29661091 0.51628953 0.66932245
0.50664031 0.59905758 0.45110431
0.34011867 0.10250980 0.68162268
0.21834028 0.20903015 0.49606181
0.65879877 0.23214642 0.32478722
0.70186077 0.30660383 0.55647765
0.15027787 0.53829321 0.65538790
0.35132520 0.57675695 0.79373234
0.32360891 0.87804193 0.41322237
0.47593240 0.67827363 0.32952998
0.61071992 0.66365801 0.53607844
0.30721930 0.85209581 0.48218246
position of ions in cartesian coordinates (Angst):
4.72438470 2.12732090 4.94615710
5.59868530 4.51641930 4.02159370
3.29012920 3.55012060 6.74619950
3.68085340 5.85231250 5.38571150
3.36188650 2.16283980 5.86503690
6.03038940 2.98859770 4.45078490
2.96610910 5.16289530 6.69322450
5.06640310 5.99057580 4.51104310
3.40118670 1.02509800 6.81622680
2.18340280 2.09030150 4.96061810
6.58798770 2.32146420 3.24787220
7.01860770 3.06603830 5.56477650
1.50277870 5.38293210 6.55387900
3.51325200 5.76756950 7.93732340
3.23608910 8.78041930 4.13222370
4.75932400 6.78273630 3.29529980
6.10719920 6.63658010 5.36078440
3.07219300 8.52095810 4.82182460
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3748763E+03 (-0.1428169E+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 = 1080.95301211
-Hartree energ DENC = -2872.12358123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10039118
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683622
eigenvalues EBANDS = -266.79521052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.87626575 eV
energy without entropy = 374.85942953 energy(sigma->0) = 374.87065368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723031E+03 (-0.3599300E+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 = 1080.95301211
-Hartree energ DENC = -2872.12358123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10039118
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00537838
eigenvalues EBANDS = -639.08683659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.57318184 eV
energy without entropy = 2.56780346 energy(sigma->0) = 2.57138905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9927252E+02 (-0.9893536E+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 = 1080.95301211
-Hartree energ DENC = -2872.12358123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10039118
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433787
eigenvalues EBANDS = -738.36831392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69933600 eV
energy without entropy = -96.71367387 energy(sigma->0) = -96.70411529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4537682E+01 (-0.4528466E+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 = 1080.95301211
-Hartree energ DENC = -2872.12358123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10039118
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835774
eigenvalues EBANDS = -742.91001538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23701759 eV
energy without entropy = -101.25537533 energy(sigma->0) = -101.24313684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8984040E-01 (-0.8980164E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6991773 magnetization
Broyden mixing:
rms(total) = 0.22704E+01 rms(broyden)= 0.22695E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -2872.12358123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10039118
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01804444
eigenvalues EBANDS = -742.99954248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32685799 eV
energy without entropy = -101.34490243 energy(sigma->0) = -101.33287280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8659688E+01 (-0.3085803E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1315006 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -2974.14955817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92856748
PAW double counting = 3158.63886454 -3097.03103801
entropy T*S EENTRO = 0.01681178
eigenvalues EBANDS = -637.65898084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66716992 eV
energy without entropy = -92.68398170 energy(sigma->0) = -92.67277385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8666424E+00 (-0.1724587E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0448345 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47972E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1151 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3000.70745162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11168911
PAW double counting = 4880.95858297 -4819.47781558
entropy T*S EENTRO = 0.01503875
eigenvalues EBANDS = -612.28873443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80052750 eV
energy without entropy = -91.81556625 energy(sigma->0) = -91.80554041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3771961E+00 (-0.5442686E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0640577 magnetization
Broyden mixing:
rms(total) = 0.16298E+00 rms(broyden)= 0.16297E+00
rms(prec ) = 0.22255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1951 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3016.35998056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41017546
PAW double counting = 5651.82408300 -5590.35419002
entropy T*S EENTRO = 0.01393332
eigenvalues EBANDS = -597.54551593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42333142 eV
energy without entropy = -91.43726474 energy(sigma->0) = -91.42797586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8292958E-01 (-0.1310937E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0662481 magnetization
Broyden mixing:
rms(total) = 0.42331E-01 rms(broyden)= 0.42309E-01
rms(prec ) = 0.86058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.4474 1.0974 1.0974 1.6976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3032.21095835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41438693
PAW double counting = 5954.87504717 -5893.45826313
entropy T*S EENTRO = 0.01390138
eigenvalues EBANDS = -582.56267915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34040184 eV
energy without entropy = -91.35430321 energy(sigma->0) = -91.34503563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8996264E-02 (-0.4618572E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0555075 magnetization
Broyden mixing:
rms(total) = 0.30523E-01 rms(broyden)= 0.30511E-01
rms(prec ) = 0.53640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
2.5014 2.5014 0.9542 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3042.29761387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80807368
PAW double counting = 5968.38025662 -5906.97849330
entropy T*S EENTRO = 0.01420766
eigenvalues EBANDS = -572.84599967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33140557 eV
energy without entropy = -91.34561323 energy(sigma->0) = -91.33614146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4644110E-02 (-0.1389632E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0632241 magnetization
Broyden mixing:
rms(total) = 0.15295E-01 rms(broyden)= 0.15286E-01
rms(prec ) = 0.30441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6748
2.8226 1.9827 1.9827 0.9488 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3043.47246263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70489005
PAW double counting = 5882.62281650 -5821.17202414
entropy T*S EENTRO = 0.01415174
eigenvalues EBANDS = -571.62158451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33604968 eV
energy without entropy = -91.35020142 energy(sigma->0) = -91.34076693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2893229E-02 (-0.3054589E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0634032 magnetization
Broyden mixing:
rms(total) = 0.11495E-01 rms(broyden)= 0.11495E-01
rms(prec ) = 0.19606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
3.6437 2.5452 2.0302 0.9716 1.0153 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3046.54410214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80974574
PAW double counting = 5903.90131719 -5842.44873718
entropy T*S EENTRO = 0.01410865
eigenvalues EBANDS = -568.65943849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33894291 eV
energy without entropy = -91.35305157 energy(sigma->0) = -91.34364580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3819083E-02 (-0.1739556E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0604971 magnetization
Broyden mixing:
rms(total) = 0.43924E-02 rms(broyden)= 0.43880E-02
rms(prec ) = 0.88034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
4.4365 2.5289 2.2317 1.4666 0.9578 1.0414 1.1552 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.20002237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82830986
PAW double counting = 5905.69157644 -5844.24088678
entropy T*S EENTRO = 0.01415724
eigenvalues EBANDS = -567.02405968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34276200 eV
energy without entropy = -91.35691923 energy(sigma->0) = -91.34748107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3395059E-02 (-0.5660321E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0604262 magnetization
Broyden mixing:
rms(total) = 0.31562E-02 rms(broyden)= 0.31545E-02
rms(prec ) = 0.52868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9399
5.5850 2.6801 2.3667 1.6061 0.9172 1.0754 1.0754 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.75901085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83237518
PAW double counting = 5911.14402321 -5849.69360612
entropy T*S EENTRO = 0.01419507
eigenvalues EBANDS = -566.47229685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34615705 eV
energy without entropy = -91.36035213 energy(sigma->0) = -91.35088875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1514730E-02 (-0.1443914E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0599385 magnetization
Broyden mixing:
rms(total) = 0.33520E-02 rms(broyden)= 0.33516E-02
rms(prec ) = 0.46689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9903
6.1814 2.7499 2.2561 2.0704 1.2219 1.2219 0.9578 0.9578 1.1430 1.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.97405825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83710389
PAW double counting = 5912.48434624 -5851.03574134
entropy T*S EENTRO = 0.01417881
eigenvalues EBANDS = -566.26166445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34767178 eV
energy without entropy = -91.36185059 energy(sigma->0) = -91.35239805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1314051E-02 (-0.3523453E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0611765 magnetization
Broyden mixing:
rms(total) = 0.20356E-02 rms(broyden)= 0.20333E-02
rms(prec ) = 0.27803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
6.9034 3.2338 2.5275 1.9846 1.1556 1.1556 1.2116 0.9566 0.9566 1.0216
1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.77939820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82091777
PAW double counting = 5904.39391663 -5842.94218998
entropy T*S EENTRO = 0.01414668
eigenvalues EBANDS = -566.44454205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34898584 eV
energy without entropy = -91.36313252 energy(sigma->0) = -91.35370140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2454415E-03 (-0.4286303E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0610476 magnetization
Broyden mixing:
rms(total) = 0.12689E-02 rms(broyden)= 0.12687E-02
rms(prec ) = 0.16747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
7.0456 3.3136 2.5376 2.1614 1.4675 1.1170 1.1170 1.1317 1.1317 0.9265
0.9265 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.81667309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82292477
PAW double counting = 5906.31247461 -5844.86159951
entropy T*S EENTRO = 0.01416629
eigenvalues EBANDS = -566.40868766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34923128 eV
energy without entropy = -91.36339757 energy(sigma->0) = -91.35395337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2478381E-03 (-0.5553602E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0610129 magnetization
Broyden mixing:
rms(total) = 0.11802E-02 rms(broyden)= 0.11795E-02
rms(prec ) = 0.14869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.3069 4.0579 2.4950 2.4950 1.8185 1.1373 1.1373 1.0615 1.0615 0.9154
0.9154 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.77356779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82089771
PAW double counting = 5905.91546562 -5844.46430893
entropy T*S EENTRO = 0.01417735
eigenvalues EBANDS = -566.45030638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34947911 eV
energy without entropy = -91.36365647 energy(sigma->0) = -91.35420490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8425658E-04 (-0.9197088E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0608735 magnetization
Broyden mixing:
rms(total) = 0.56366E-03 rms(broyden)= 0.56356E-03
rms(prec ) = 0.72690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
7.6093 4.3140 2.7104 2.4117 1.9174 1.0391 1.0391 1.1586 1.1586 1.0702
1.0702 0.9285 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.77754187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82156971
PAW double counting = 5906.57795622 -5845.12717871
entropy T*S EENTRO = 0.01417099
eigenvalues EBANDS = -566.44670302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34956337 eV
energy without entropy = -91.36373436 energy(sigma->0) = -91.35428704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3486270E-04 (-0.1528658E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0607473 magnetization
Broyden mixing:
rms(total) = 0.31032E-03 rms(broyden)= 0.30954E-03
rms(prec ) = 0.41527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
7.7369 4.5964 2.6622 2.6200 1.6949 1.6949 0.9803 0.9803 1.1770 1.1770
1.1232 1.1232 0.9191 0.9191 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.79071412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82253856
PAW double counting = 5906.98660717 -5845.53604178
entropy T*S EENTRO = 0.01416457
eigenvalues EBANDS = -566.43431595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34959823 eV
energy without entropy = -91.36376281 energy(sigma->0) = -91.35431976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2088137E-04 (-0.3040909E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0607551 magnetization
Broyden mixing:
rms(total) = 0.22872E-03 rms(broyden)= 0.22869E-03
rms(prec ) = 0.29372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
7.9074 4.8892 2.8592 2.6801 2.1013 1.8654 1.0110 1.0110 1.1829 1.1829
1.1045 1.1045 0.9279 0.9279 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.78525140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82219601
PAW double counting = 5907.04592047 -5845.59531681
entropy T*S EENTRO = 0.01416669
eigenvalues EBANDS = -566.43949738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34961912 eV
energy without entropy = -91.36378580 energy(sigma->0) = -91.35434134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5919276E-05 (-0.1704055E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0607551 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.95301211
-Hartree energ DENC = -3048.78738960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82235139
PAW double counting = 5907.17224803 -5845.72167060
entropy T*S EENTRO = 0.01416913
eigenvalues EBANDS = -566.43749670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34962503 eV
energy without entropy = -91.36379417 energy(sigma->0) = -91.35434808
--------------------------------------------------------------------------------------------------------
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 -79.6883 2 -79.6971 3 -79.7362 4 -79.7208 5 -93.1401
6 -93.1281 7 -93.1624 8 -93.1265 9 -39.6948 10 -39.6649
11 -39.6906 12 -39.6368 13 -39.7134 14 -39.7066 15 -40.3579
16 -39.6757 17 -39.6515 18 -40.3675
E-fermi : -5.7222 XC(G=0): -2.5950 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3241 2.00000
2 -23.7991 2.00000
3 -23.7887 2.00000
4 -23.2428 2.00000
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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
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-16.761 20.567 0.054 0.026 -0.003 -0.068 -0.033 0.004
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.150 0.069 -0.008 0.061 0.028 -0.003
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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 79.86631 1260.56892 -259.48435 -79.60207 -61.56442 -726.98731
Hartree 788.92493 1708.39972 551.45723 -58.57103 -41.21511 -470.53392
E(xc) -204.64161 -204.04094 -204.71591 -0.05639 -0.09363 -0.63412
Local -1449.51695 -3529.09849 -877.10344 137.13481 99.24373 1172.86277
n-local 15.36435 14.45198 14.93659 0.01202 0.21672 0.70041
augment 7.61467 6.97000 7.89629 0.05025 0.06465 0.78880
Kinetic 752.08838 732.63927 756.44302 1.00529 3.25608 23.59252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7668617 -2.5764913 -3.0375110 -0.0271254 -0.0919701 -0.2108586
in kB -4.4330031 -4.1279960 -4.8666312 -0.0434597 -0.1473524 -0.3378328
external PRESSURE = -4.4758768 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.190E+03 0.585E+02 0.363E+02 -.207E+03 -.668E+02 -.965E+00 0.174E+02 0.835E+01 0.469E-04 -.125E-04 0.645E-04
-.118E+03 -.406E+02 0.167E+03 0.120E+03 0.414E+02 -.185E+03 -.193E+01 -.870E+00 0.183E+02 0.230E-03 0.202E-03 -.303E-03
0.716E+02 0.532E+02 -.190E+03 -.667E+02 -.577E+02 0.208E+03 -.496E+01 0.448E+01 -.183E+02 -.892E-04 -.117E-04 0.379E-03
0.963E+02 -.157E+03 0.211E+02 -.109E+03 0.168E+03 -.299E+02 0.132E+02 -.107E+02 0.876E+01 0.109E-03 0.346E-04 0.877E-04
0.113E+03 0.141E+03 -.261E+02 -.116E+03 -.143E+03 0.262E+02 0.263E+01 0.223E+01 -.484E-01 0.166E-03 0.183E-03 0.104E-03
-.169E+03 0.767E+02 0.415E+02 0.172E+03 -.777E+02 -.413E+02 -.324E+01 0.109E+01 -.196E+00 -.213E-03 0.371E-04 -.487E-05
0.112E+03 -.880E+02 -.131E+03 -.113E+03 0.897E+02 0.133E+03 0.170E+01 -.179E+01 -.199E+01 0.827E-04 -.254E-03 0.132E-03
-.811E+02 -.152E+03 0.589E+02 0.828E+02 0.155E+03 -.595E+02 -.173E+01 -.290E+01 0.507E+00 0.685E-04 -.105E-03 -.671E-04
0.828E+01 0.401E+02 -.328E+02 -.818E+01 -.426E+02 0.349E+02 -.875E-01 0.247E+01 -.206E+01 -.229E-04 -.238E-04 0.278E-04
0.460E+02 0.169E+02 0.248E+02 -.485E+02 -.171E+02 -.268E+02 0.251E+01 0.164E+00 0.193E+01 -.155E-04 0.334E-05 0.206E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.266E+02 -.422E+02 -.120E+01 0.144E+01 0.262E+01 0.154E-04 -.337E-05 -.462E-04
-.460E+02 0.708E+01 -.282E+02 0.481E+02 -.694E+01 0.306E+02 -.208E+01 -.161E+00 -.235E+01 0.205E-04 0.247E-04 0.271E-04
0.515E+02 -.143E+02 -.857E+01 -.547E+02 0.148E+02 0.828E+01 0.314E+01 -.477E+00 0.309E+00 -.228E-04 -.184E-04 0.522E-04
-.507E+01 -.248E+02 -.485E+02 0.623E+01 0.261E+02 0.512E+02 -.118E+01 -.129E+01 -.267E+01 0.552E-05 0.915E-05 0.438E-04
0.535E+01 -.126E+02 0.288E+02 -.432E+01 0.143E+02 -.332E+02 -.108E+01 -.170E+01 0.457E+01 0.329E-04 -.795E-06 0.418E-04
0.711E+00 -.320E+02 0.430E+02 -.137E+01 0.337E+02 -.457E+02 0.677E+00 -.172E+01 0.265E+01 0.285E-04 0.277E-04 -.361E-04
-.399E+02 -.319E+02 -.194E+02 0.422E+02 0.333E+02 0.211E+02 -.219E+01 -.137E+01 -.179E+01 -.513E-05 0.131E-05 -.901E-06
0.161E+02 -.422E+01 -.128E+02 -.172E+02 0.256E+01 0.173E+02 0.110E+01 0.174E+01 -.456E+01 0.454E-04 0.267E-04 -.797E-05
-----------------------------------------------------------------------------------------------
-.430E+01 -.805E+01 -.141E+02 0.711E-13 -.360E-13 -.135E-12 0.429E+01 0.802E+01 0.141E+02 0.483E-03 0.120E-03 0.515E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72438 2.12732 4.94616 -0.050665 -0.033998 0.027928
5.59869 4.51642 4.02159 0.023206 -0.041051 -0.021017
3.29013 3.55012 6.74620 -0.016520 0.056827 0.062501
3.68085 5.85231 5.38571 0.012878 0.003923 -0.025421
3.36189 2.16284 5.86504 0.015850 -0.025527 -0.022275
6.03039 2.98860 4.45078 0.031996 0.061393 -0.026325
2.96611 5.16290 6.69322 -0.001212 -0.039442 0.003586
5.06640 5.99058 4.51104 0.012211 0.024223 -0.019972
3.40119 1.02510 6.81623 0.012620 -0.014238 0.018187
2.18340 2.09030 4.96062 -0.025907 -0.013764 -0.029641
6.58799 2.32146 3.24787 -0.003708 -0.006971 0.016314
7.01861 3.06604 5.56478 0.011934 -0.019196 -0.007010
1.50278 5.38293 6.55388 -0.014051 -0.005233 0.019525
3.51325 5.76757 7.93732 -0.015767 -0.020108 0.010397
3.23609 8.78042 4.13222 -0.040042 0.012598 0.121290
4.75932 6.78274 3.29530 0.023176 -0.018952 0.005069
6.10720 6.63658 5.36078 0.017564 0.001440 -0.011514
3.07219 8.52096 4.82182 0.006437 0.078077 -0.121621
-----------------------------------------------------------------------------------
total drift: -0.016160 -0.030222 -0.008395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3496250347 eV
energy without entropy= -91.3637941660 energy(sigma->0) = -91.35434808
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.975 0.005 4.215
3 1.236 2.972 0.005 4.214
4 1.236 2.975 0.005 4.216
5 0.673 0.957 0.305 1.935
6 0.672 0.957 0.307 1.935
7 0.673 0.957 0.306 1.936
8 0.673 0.957 0.306 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.855
User time (sec): 157.016
System time (sec): 0.840
Elapsed time (sec): 157.991
Maximum memory used (kb): 888396.
Average memory used (kb): N/A
Minor page faults: 169907
Major page faults: 0
Voluntary context switches: 1988