iterations/neb0_image07_iter236_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 07:30:41
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 0.476 0.225 0.498- 6 1.64 5 1.64
2 0.593 0.458 0.427- 8 1.64 6 1.64
3 0.311 0.350 0.673- 7 1.64 5 1.64
4 0.352 0.554 0.500- 8 1.64 7 1.65
5 0.335 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.616 0.298 0.454- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.648- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.497 0.590 0.432- 17 1.48 16 1.48 2 1.64 4 1.64
9 0.343 0.100 0.676- 5 1.48
10 0.224 0.199 0.486- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.286 0.562- 6 1.49
13 0.147 0.548 0.648- 7 1.49
14 0.366 0.579 0.757- 7 1.49
15 0.340 0.926 0.503- 18 0.75
16 0.470 0.635 0.293- 8 1.48
17 0.561 0.694 0.516- 8 1.48
18 0.312 0.871 0.547- 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)
0.475532320 0.225043530 0.497589680
0.593487710 0.458130020 0.426591170
0.310868410 0.349740400 0.673133320
0.351615240 0.554150130 0.500447420
0.335488500 0.214601210 0.582658090
0.615630340 0.297965270 0.453955680
0.291248900 0.510967420 0.648116740
0.496731040 0.590105380 0.432140450
0.342527330 0.100337290 0.675843640
0.223766510 0.198958540 0.485803660
0.659412850 0.232879450 0.328406730
0.716840630 0.285692110 0.562212820
0.147063500 0.548171840 0.647684020
0.365844990 0.579448770 0.757420430
0.340401820 0.925503060 0.503071450
0.470251800 0.635334030 0.293311700
0.561339340 0.694156100 0.515857710
0.312034670 0.871333270 0.546813070
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)
0.47553232 0.22504353 0.49758968
0.59348771 0.45813002 0.42659117
0.31086841 0.34974040 0.67313332
0.35161524 0.55415013 0.50044742
0.33548850 0.21460121 0.58265809
0.61563034 0.29796527 0.45395568
0.29124890 0.51096742 0.64811674
0.49673104 0.59010538 0.43214045
0.34252733 0.10033729 0.67584364
0.22376651 0.19895854 0.48580366
0.65941285 0.23287945 0.32840673
0.71684063 0.28569211 0.56221282
0.14706350 0.54817184 0.64768402
0.36584499 0.57944877 0.75742043
0.34040182 0.92550306 0.50307145
0.47025180 0.63533403 0.29331170
0.56133934 0.69415610 0.51585771
0.31203467 0.87133327 0.54681307
position of ions in cartesian coordinates (Angst):
4.75532320 2.25043530 4.97589680
5.93487710 4.58130020 4.26591170
3.10868410 3.49740400 6.73133320
3.51615240 5.54150130 5.00447420
3.35488500 2.14601210 5.82658090
6.15630340 2.97965270 4.53955680
2.91248900 5.10967420 6.48116740
4.96731040 5.90105380 4.32140450
3.42527330 1.00337290 6.75843640
2.23766510 1.98958540 4.85803660
6.59412850 2.32879450 3.28406730
7.16840630 2.85692110 5.62212820
1.47063500 5.48171840 6.47684020
3.65844990 5.79448770 7.57420430
3.40401820 9.25503060 5.03071450
4.70251800 6.35334030 2.93311700
5.61339340 6.94156100 5.15857710
3.12034670 8.71333270 5.46813070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4061 (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) : 0.3720140E+03 (-0.1432859E+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 = 1100.92931909
-Hartree energ DENC = -2891.23463521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20017805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00228839
eigenvalues EBANDS = -270.60338580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.01400573 eV
energy without entropy = 372.01629412 energy(sigma->0) = 372.01476853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3680951E+03 (-0.3562469E+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 = 1100.92931909
-Hartree energ DENC = -2891.23463521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20017805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00892982
eigenvalues EBANDS = -638.70969440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91891534 eV
energy without entropy = 3.90998552 energy(sigma->0) = 3.91593873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1004679E+03 (-0.1001476E+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 = 1100.92931909
-Hartree energ DENC = -2891.23463521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20017805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541684
eigenvalues EBANDS = -739.18411664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54901988 eV
energy without entropy = -96.56443672 energy(sigma->0) = -96.55415883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4609083E+01 (-0.4596475E+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 = 1100.92931909
-Hartree energ DENC = -2891.23463521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20017805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01979500
eigenvalues EBANDS = -743.79757793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15810301 eV
energy without entropy = -101.17789801 energy(sigma->0) = -101.16470134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9262392E-01 (-0.9256100E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6964882 magnetization
Broyden mixing:
rms(total) = 0.22750E+01 rms(broyden)= 0.22741E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -2891.23463521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20017805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01946041
eigenvalues EBANDS = -743.88986726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25072693 eV
energy without entropy = -101.27018734 energy(sigma->0) = -101.25721373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8649197E+01 (-0.3069259E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1291366 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -2992.92831869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02312106
PAW double counting = 3166.06412106 -3104.45460765
entropy T*S EENTRO = 0.01959963
eigenvalues EBANDS = -638.88991557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60152988 eV
energy without entropy = -92.62112951 energy(sigma->0) = -92.60806309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8617956E+00 (-0.1743635E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0424836 magnetization
Broyden mixing:
rms(total) = 0.48051E+00 rms(broyden)= 0.48044E+00
rms(prec ) = 0.58390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
1.1162 1.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3019.64039130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21225807
PAW double counting = 4898.91343319 -4837.43343723
entropy T*S EENTRO = 0.01742123
eigenvalues EBANDS = -613.37348855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73973431 eV
energy without entropy = -91.75715554 energy(sigma->0) = -91.74554138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3749541E+00 (-0.5450391E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0626767 magnetization
Broyden mixing:
rms(total) = 0.16130E+00 rms(broyden)= 0.16129E+00
rms(prec ) = 0.22023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1953 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3035.22350346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50778832
PAW double counting = 5681.06265712 -5619.59416941
entropy T*S EENTRO = 0.01533266
eigenvalues EBANDS = -598.69735577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36478025 eV
energy without entropy = -91.38011291 energy(sigma->0) = -91.36989114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8089496E-01 (-0.1311694E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0639666 magnetization
Broyden mixing:
rms(total) = 0.42036E-01 rms(broyden)= 0.42015E-01
rms(prec ) = 0.84877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.4314 1.0949 1.0949 1.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3050.94843611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50582088
PAW double counting = 5984.57495956 -5923.16209570
entropy T*S EENTRO = 0.01484989
eigenvalues EBANDS = -583.83345410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28388529 eV
energy without entropy = -91.29873519 energy(sigma->0) = -91.28883526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8779815E-02 (-0.4018078E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0542330 magnetization
Broyden mixing:
rms(total) = 0.28696E-01 rms(broyden)= 0.28685E-01
rms(prec ) = 0.52239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
2.4840 2.4840 0.9568 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3060.54844500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87855997
PAW double counting = 5997.58145980 -5936.18056797
entropy T*S EENTRO = 0.01532584
eigenvalues EBANDS = -574.58590841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27510548 eV
energy without entropy = -91.29043132 energy(sigma->0) = -91.28021409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4349618E-02 (-0.1126339E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0607410 magnetization
Broyden mixing:
rms(total) = 0.13910E-01 rms(broyden)= 0.13902E-01
rms(prec ) = 0.29591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
2.7643 1.8780 1.8780 0.9676 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3062.19568130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80493189
PAW double counting = 5919.53213161 -5858.08664114
entropy T*S EENTRO = 0.01552126
eigenvalues EBANDS = -572.91418771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27945509 eV
energy without entropy = -91.29497636 energy(sigma->0) = -91.28462885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3139574E-02 (-0.2630695E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0600310 magnetization
Broyden mixing:
rms(total) = 0.86831E-02 rms(broyden)= 0.86823E-02
rms(prec ) = 0.17915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7952
3.6782 2.5520 2.0524 1.1469 1.1469 0.9803 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3065.19542696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90946263
PAW double counting = 5941.40769825 -5879.96230413
entropy T*S EENTRO = 0.01534857
eigenvalues EBANDS = -570.02184330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28259467 eV
energy without entropy = -91.29794323 energy(sigma->0) = -91.28771086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3680329E-02 (-0.1270307E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0594059 magnetization
Broyden mixing:
rms(total) = 0.54669E-02 rms(broyden)= 0.54655E-02
rms(prec ) = 0.98229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
3.7206 2.3742 2.1837 0.9384 1.1827 1.1827 1.2512 1.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3066.73530739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91096247
PAW double counting = 5932.34146956 -5870.89126400
entropy T*S EENTRO = 0.01538375
eigenvalues EBANDS = -568.49198966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28627500 eV
energy without entropy = -91.30165874 energy(sigma->0) = -91.29140291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3633037E-02 (-0.1192143E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0597767 magnetization
Broyden mixing:
rms(total) = 0.55150E-02 rms(broyden)= 0.55125E-02
rms(prec ) = 0.80125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8444
5.0942 2.5206 2.3918 1.1272 1.1272 1.1991 1.1991 0.8878 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.22224218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91173304
PAW double counting = 5938.09332628 -5876.64490481
entropy T*S EENTRO = 0.01574616
eigenvalues EBANDS = -568.00803681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28990803 eV
energy without entropy = -91.30565420 energy(sigma->0) = -91.29515676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1036835E-02 (-0.3948995E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0586347 magnetization
Broyden mixing:
rms(total) = 0.41021E-02 rms(broyden)= 0.41009E-02
rms(prec ) = 0.57634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
5.7833 2.7508 2.0753 2.0753 1.1417 1.1417 0.9546 0.9546 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.57217229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92310294
PAW double counting = 5943.39447288 -5881.94913097
entropy T*S EENTRO = 0.01564582
eigenvalues EBANDS = -567.66733353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29094487 eV
energy without entropy = -91.30659069 energy(sigma->0) = -91.29616014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9873502E-03 (-0.2333071E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0588299 magnetization
Broyden mixing:
rms(total) = 0.13617E-02 rms(broyden)= 0.13595E-02
rms(prec ) = 0.24488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
6.8487 3.1454 2.5572 1.9921 1.1654 1.1654 1.1730 0.9962 0.9360 0.9866
0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.51505410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91419968
PAW double counting = 5939.68280739 -5878.23647326
entropy T*S EENTRO = 0.01556330
eigenvalues EBANDS = -567.71744551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29193222 eV
energy without entropy = -91.30749552 energy(sigma->0) = -91.29711999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8643036E-03 (-0.1281721E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0590969 magnetization
Broyden mixing:
rms(total) = 0.14746E-02 rms(broyden)= 0.14738E-02
rms(prec ) = 0.19649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
7.1514 3.4578 2.5869 2.1233 1.6980 0.9780 0.9780 1.1512 1.1512 0.9620
0.9620 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.48754778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91218190
PAW double counting = 5939.19732353 -5877.75016518
entropy T*S EENTRO = 0.01551465
eigenvalues EBANDS = -567.74457391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29279652 eV
energy without entropy = -91.30831117 energy(sigma->0) = -91.29796807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2740114E-03 (-0.2246594E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0590631 magnetization
Broyden mixing:
rms(total) = 0.86902E-03 rms(broyden)= 0.86897E-03
rms(prec ) = 0.11125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0767
7.4250 4.1902 2.5887 2.5887 1.8452 1.0330 1.0330 1.1556 1.1556 1.0766
1.0766 0.9312 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.44780813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91008309
PAW double counting = 5937.99633122 -5876.54867352
entropy T*S EENTRO = 0.01554681
eigenvalues EBANDS = -567.78302028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29307053 eV
energy without entropy = -91.30861734 energy(sigma->0) = -91.29825280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1183637E-03 (-0.2969926E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0589518 magnetization
Broyden mixing:
rms(total) = 0.40351E-03 rms(broyden)= 0.40257E-03
rms(prec ) = 0.52397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.5620 4.4054 2.5663 2.5663 1.8607 1.0361 1.0361 1.3693 1.1555 1.1555
0.9695 0.9695 0.9038 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.43531271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90958746
PAW double counting = 5938.09015109 -5876.64246541
entropy T*S EENTRO = 0.01557575
eigenvalues EBANDS = -567.79519536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29318890 eV
energy without entropy = -91.30876465 energy(sigma->0) = -91.29838081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2065296E-04 (-0.2373218E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0589494 magnetization
Broyden mixing:
rms(total) = 0.26673E-03 rms(broyden)= 0.26671E-03
rms(prec ) = 0.34974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.7896 4.5861 2.6959 2.5165 1.9280 1.0554 1.0554 1.2695 1.2695 1.1538
1.1538 1.0533 1.0533 0.9451 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.44094747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90999094
PAW double counting = 5938.51692790 -5877.06942916
entropy T*S EENTRO = 0.01556451
eigenvalues EBANDS = -567.78978655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29320955 eV
energy without entropy = -91.30877406 energy(sigma->0) = -91.29839772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1539794E-04 (-0.1942888E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0589525 magnetization
Broyden mixing:
rms(total) = 0.80247E-04 rms(broyden)= 0.79979E-04
rms(prec ) = 0.12017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0699
7.9653 4.8958 2.9655 2.5953 2.0851 1.8454 1.0517 1.0517 1.1481 1.1481
1.2713 1.2713 0.9182 0.9182 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.44476595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91023403
PAW double counting = 5938.54147340 -5877.09405532
entropy T*S EENTRO = 0.01555754
eigenvalues EBANDS = -567.78613893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29322495 eV
energy without entropy = -91.30878249 energy(sigma->0) = -91.29841080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.8307920E-05 (-0.1142789E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0589525 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.92931909
-Hartree energ DENC = -3067.44453681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91022539
PAW double counting = 5938.55646506 -5877.10911200
entropy T*S EENTRO = 0.01555519
eigenvalues EBANDS = -567.78630037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29323326 eV
energy without entropy = -91.30878845 energy(sigma->0) = -91.29841832
--------------------------------------------------------------------------------------------------------
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 -79.7431 2 -79.7359 3 -79.7199 4 -79.7364 5 -93.1150
6 -93.1509 7 -93.1645 8 -93.1237 9 -39.6914 10 -39.6465
11 -39.6822 12 -39.6748 13 -39.7241 14 -39.6965 15 -40.5545
16 -39.7026 17 -39.6857 18 -40.5410
E-fermi : -5.7234 XC(G=0): -2.5772 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3656 2.00000
2 -23.8389 2.00000
3 -23.8090 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.691 -16.776 -0.030 -0.021 -0.001 0.038 0.026 0.001
-16.776 20.585 0.038 0.026 0.001 -0.048 -0.033 -0.001
-0.030 0.038 -10.252 0.013 -0.040 12.665 -0.018 0.053
-0.021 0.026 0.013 -10.259 0.061 -0.018 12.674 -0.082
-0.001 0.001 -0.040 0.061 -10.364 0.053 -0.082 12.814
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0.026 -0.033 -0.018 12.674 -0.082 0.024 -15.576 0.110
0.001 -0.001 0.053 -0.082 12.814 -0.072 0.110 -15.765
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.107 0.068 0.002 0.043 0.028 0.001
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0.002 0.001 0.079 -0.122 2.489 0.054 -0.084 0.426
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0.001 0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 320.10435 1176.28563 -395.46273 -82.05310 -146.40188 -682.33539
Hartree 975.89003 1641.42067 450.13189 -59.09059 -93.14984 -444.08178
E(xc) -204.58417 -204.14949 -204.96530 0.02017 -0.18577 -0.60765
Local -1871.31722 -3377.82529 -645.51636 141.50324 231.88554 1103.20020
n-local 14.88884 14.95409 15.64805 -0.60779 0.66113 1.02020
augment 7.44936 6.96873 7.93440 0.07528 0.16799 0.69747
Kinetic 747.50995 733.27196 761.88950 0.13207 7.20576 21.83546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5257944 -1.5406650 -2.8074926 -0.0207194 0.1829231 -0.2715003
in kB -4.0467705 -2.4684186 -4.4981011 -0.0331962 0.2930752 -0.4349916
external PRESSURE = -3.6710967 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.177E+03 0.575E+02 0.376E+02 -.189E+03 -.659E+02 0.205E+00 0.123E+02 0.854E+01 0.887E-04 -.631E-04 -.496E-04
-.183E+03 -.638E+02 0.985E+02 0.197E+03 0.691E+02 -.105E+03 -.146E+02 -.530E+01 0.643E+01 -.597E-04 0.159E-04 -.697E-04
0.955E+02 0.513E+02 -.204E+03 -.961E+02 -.566E+02 0.226E+03 0.502E+00 0.539E+01 -.224E+02 -.181E-03 0.209E-04 0.140E-03
0.130E+03 -.127E+03 0.814E+02 -.147E+03 0.128E+03 -.964E+02 0.166E+02 -.168E+01 0.151E+02 0.112E-03 0.167E-03 -.313E-05
0.103E+03 0.147E+03 -.205E+02 -.105E+03 -.150E+03 0.208E+02 0.267E+01 0.267E+01 -.359E+00 -.733E-04 -.111E-03 0.604E-04
-.166E+03 0.879E+02 0.381E+02 0.169E+03 -.896E+02 -.385E+02 -.305E+01 0.167E+01 0.398E+00 0.199E-04 0.277E-03 -.832E-04
0.103E+03 -.107E+03 -.124E+03 -.104E+03 0.109E+03 0.126E+03 0.897E+00 -.193E+01 -.217E+01 0.184E-04 0.137E-03 0.395E-04
-.556E+02 -.159E+03 0.818E+02 0.560E+02 0.162E+03 -.824E+02 -.422E+00 -.305E+01 0.474E+00 0.727E-04 -.151E-03 -.120E-06
0.658E+01 0.400E+02 -.332E+02 -.638E+01 -.426E+02 0.354E+02 -.144E+00 0.254E+01 -.206E+01 -.140E-04 -.318E-04 0.111E-04
0.438E+02 0.197E+02 0.276E+02 -.462E+02 -.201E+02 -.297E+02 0.239E+01 0.337E+00 0.206E+01 0.359E-06 -.527E-05 0.211E-04
-.271E+02 0.259E+02 0.417E+02 0.281E+02 -.274E+02 -.445E+02 -.938E+00 0.143E+01 0.275E+01 -.174E-05 0.754E-05 -.985E-05
-.440E+02 0.124E+02 -.283E+02 0.462E+02 -.127E+02 0.306E+02 -.217E+01 0.245E+00 -.231E+01 -.687E-05 0.197E-04 -.671E-05
0.493E+02 -.191E+02 -.116E+02 -.523E+02 0.198E+02 0.116E+02 0.308E+01 -.811E+00 0.166E-01 0.267E-04 -.594E-05 0.331E-04
-.106E+02 -.287E+02 -.463E+02 0.122E+02 0.302E+02 0.486E+02 -.158E+01 -.143E+01 -.234E+01 -.117E-04 0.197E-04 0.175E-04
-.430E+00 -.828E+01 0.157E+02 0.232E+01 0.118E+02 -.187E+02 -.190E+01 -.361E+01 0.293E+01 0.145E-04 -.277E-04 0.319E-04
0.263E+01 -.258E+02 0.489E+02 -.320E+01 0.268E+02 -.520E+02 0.582E+00 -.971E+00 0.301E+01 0.177E-04 0.575E-05 0.504E-05
-.282E+02 -.412E+02 -.165E+02 0.298E+02 0.435E+02 0.183E+02 -.137E+01 -.225E+01 -.181E+01 -.421E-04 -.736E-05 -.222E-04
0.165E+02 0.971E+01 -.128E+02 -.184E+02 -.133E+02 0.157E+02 0.190E+01 0.362E+01 -.294E+01 0.413E-04 0.228E-04 0.219E-05
-----------------------------------------------------------------------------------------------
-.269E+01 -.913E+01 -.531E+01 0.604E-13 -.444E-13 0.711E-14 0.265E+01 0.914E+01 0.534E+01 0.216E-04 0.289E-03 0.118E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75532 2.25044 4.97590 -0.059940 -0.071674 0.092998
5.93488 4.58130 4.26591 0.035339 -0.008892 -0.011268
3.10868 3.49740 6.73133 -0.047454 0.052311 -0.024241
3.51615 5.54150 5.00447 -0.183698 -0.087624 0.203896
3.35488 2.14601 5.82658 -0.002363 0.023032 -0.035929
6.15630 2.97965 4.53956 -0.020182 -0.001093 -0.017797
2.91249 5.10967 6.48117 -0.035925 0.187177 0.013258
4.96731 5.90105 4.32140 -0.011989 0.075274 -0.088226
3.42527 1.00337 6.75844 0.058835 -0.034851 0.114059
2.23767 1.98959 4.85804 -0.004815 -0.026518 -0.064112
6.59413 2.32879 3.28407 0.084479 -0.009773 -0.080931
7.16841 2.85692 5.62213 0.001831 -0.065717 0.034457
1.47064 5.48172 6.47684 0.040339 -0.085293 0.009787
3.65845 5.79449 7.57420 -0.006421 0.054436 -0.039333
3.40402 9.25503 5.03071 -0.014376 -0.105352 -0.019303
4.70252 6.35334 2.93312 0.012881 0.038695 -0.013498
5.61339 6.94156 5.15858 0.144606 0.061457 -0.012904
3.12035 8.71333 5.46813 0.008853 0.004402 -0.060912
-----------------------------------------------------------------------------------
total drift: -0.031846 0.009218 0.022364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2932332567 eV
energy without entropy= -91.3087884490 energy(sigma->0) = -91.29841832
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.234 2.981 0.005 4.220
3 1.240 2.968 0.006 4.213
4 1.239 2.965 0.006 4.210
5 0.674 0.960 0.308 1.942
6 0.672 0.958 0.311 1.941
7 0.674 0.958 0.302 1.934
8 0.675 0.962 0.310 1.946
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.057
User time (sec): 155.317
System time (sec): 0.740
Elapsed time (sec): 156.238
Maximum memory used (kb): 889324.
Average memory used (kb): N/A
Minor page faults: 151502
Major page faults: 0
Voluntary context switches: 2680