./iterations/neb0_image09_iter125_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:18:37
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 0.214 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.677- 7 1.65 5 1.65
4 0.370 0.582 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.678- 5 1.48
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.539 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.885 0.416- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.303 0.853 0.481- 15 0.76
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)
0.471946140 0.214492240 0.494120820
0.562208970 0.452160270 0.400598840
0.326899280 0.352853700 0.676652330
0.370307750 0.582374240 0.540069900
0.335100170 0.216217230 0.585138740
0.603615680 0.299218900 0.444588200
0.297306710 0.514697160 0.670720070
0.508094490 0.598770300 0.451409130
0.338740040 0.100645110 0.678079580
0.217827050 0.210615630 0.493503740
0.658917490 0.230944440 0.324923210
0.702480540 0.307125890 0.556131480
0.151190500 0.538676930 0.657015070
0.351777310 0.574143440 0.795756230
0.322629040 0.884613870 0.415579990
0.475916160 0.677675380 0.330013500
0.612263300 0.664745400 0.535572290
0.302865520 0.852547830 0.481184840
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)
0.47194614 0.21449224 0.49412082
0.56220897 0.45216027 0.40059884
0.32689928 0.35285370 0.67665233
0.37030775 0.58237424 0.54006990
0.33510017 0.21621723 0.58513874
0.60361568 0.29921890 0.44458820
0.29730671 0.51469716 0.67072007
0.50809449 0.59877030 0.45140913
0.33874004 0.10064511 0.67807958
0.21782705 0.21061563 0.49350374
0.65891749 0.23094444 0.32492321
0.70248054 0.30712589 0.55613148
0.15119050 0.53867693 0.65701507
0.35177731 0.57414344 0.79575623
0.32262904 0.88461387 0.41557999
0.47591616 0.67767538 0.33001350
0.61226330 0.66474540 0.53557229
0.30286552 0.85254783 0.48118484
position of ions in cartesian coordinates (Angst):
4.71946140 2.14492240 4.94120820
5.62208970 4.52160270 4.00598840
3.26899280 3.52853700 6.76652330
3.70307750 5.82374240 5.40069900
3.35100170 2.16217230 5.85138740
6.03615680 2.99218900 4.44588200
2.97306710 5.14697160 6.70720070
5.08094490 5.98770300 4.51409130
3.38740040 1.00645110 6.78079580
2.17827050 2.10615630 4.93503740
6.58917490 2.30944440 3.24923210
7.02480540 3.07125890 5.56131480
1.51190500 5.38676930 6.57015070
3.51777310 5.74143440 7.95756230
3.22629040 8.84613870 4.15579990
4.75916160 6.77675380 3.30013500
6.12263300 6.64745400 5.35572290
3.02865520 8.52547830 4.81184840
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 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) : 0.3743979E+03 (-0.1427975E+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 = 1074.74173246
-Hartree energ DENC = -2866.41009897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06700424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01892967
eigenvalues EBANDS = -266.74453198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39785341 eV
energy without entropy = 374.37892374 energy(sigma->0) = 374.39154352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719335E+03 (-0.3596230E+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 = 1074.74173246
-Hartree energ DENC = -2866.41009897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06700424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00379534
eigenvalues EBANDS = -638.66287331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46437775 eV
energy without entropy = 2.46058241 energy(sigma->0) = 2.46311263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9914856E+02 (-0.9881196E+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 = 1074.74173246
-Hartree energ DENC = -2866.41009897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06700424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440394
eigenvalues EBANDS = -737.82204377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68418411 eV
energy without entropy = -96.69858805 energy(sigma->0) = -96.68898543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4538434E+01 (-0.4528909E+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 = 1074.74173246
-Hartree energ DENC = -2866.41009897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06700424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857792
eigenvalues EBANDS = -742.36465216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22261852 eV
energy without entropy = -101.24119644 energy(sigma->0) = -101.22881116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8960243E-01 (-0.8956360E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6983855 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22658E+01
rms(prec ) = 0.27698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -2866.41009897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06700424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824622
eigenvalues EBANDS = -742.45392290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31222096 eV
energy without entropy = -101.33046718 energy(sigma->0) = -101.31830303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8645479E+01 (-0.3087281E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1299859 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -2968.30844054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89330705
PAW double counting = 3153.76624465 -3092.15483684
entropy T*S EENTRO = 0.01722170
eigenvalues EBANDS = -637.25712132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66674165 eV
energy without entropy = -92.68396335 energy(sigma->0) = -92.67248222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8627714E+00 (-0.1708948E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0439366 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.58343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1135 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -2994.62418266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06497782
PAW double counting = 4866.45636246 -4804.96864056
entropy T*S EENTRO = 0.01530335
eigenvalues EBANDS = -612.12467430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80397024 eV
energy without entropy = -91.81927360 energy(sigma->0) = -91.80907136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759141E+00 (-0.5433782E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0629100 magnetization
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.22237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1945 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3010.25842882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36494865
PAW double counting = 5634.27443084 -5572.79717513
entropy T*S EENTRO = 0.01413004
eigenvalues EBANDS = -597.40284541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42805618 eV
energy without entropy = -91.44218622 energy(sigma->0) = -91.43276619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8226780E-01 (-0.1308129E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0650934 magnetization
Broyden mixing:
rms(total) = 0.42324E-01 rms(broyden)= 0.42302E-01
rms(prec ) = 0.85715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.4419 1.0965 1.0965 1.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3026.06671002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36850791
PAW double counting = 5935.19107927 -5873.76661916
entropy T*S EENTRO = 0.01409996
eigenvalues EBANDS = -582.46302998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34578838 eV
energy without entropy = -91.35988833 energy(sigma->0) = -91.35048836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8790802E-02 (-0.4537514E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0544604 magnetization
Broyden mixing:
rms(total) = 0.30276E-01 rms(broyden)= 0.30264E-01
rms(prec ) = 0.53361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4883 2.4883 0.9527 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3036.01889605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75825144
PAW double counting = 5948.24055357 -5886.83111034
entropy T*S EENTRO = 0.01441813
eigenvalues EBANDS = -572.87709798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33699757 eV
energy without entropy = -91.35141570 energy(sigma->0) = -91.34180362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4464227E-02 (-0.1293738E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0618342 magnetization
Broyden mixing:
rms(total) = 0.14388E-01 rms(broyden)= 0.14380E-01
rms(prec ) = 0.29951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
2.8135 1.9566 1.9566 0.9524 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3037.23312891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66219755
PAW double counting = 5866.06092635 -5804.60374126
entropy T*S EENTRO = 0.01435833
eigenvalues EBANDS = -571.61895751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34146180 eV
energy without entropy = -91.35582013 energy(sigma->0) = -91.34624791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2945935E-02 (-0.2945947E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0620144 magnetization
Broyden mixing:
rms(total) = 0.10940E-01 rms(broyden)= 0.10939E-01
rms(prec ) = 0.19188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
3.6360 2.5546 2.0030 0.9766 1.0199 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3040.30708260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76528393
PAW double counting = 5884.63886805 -5823.17950673
entropy T*S EENTRO = 0.01432120
eigenvalues EBANDS = -568.65317523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34440773 eV
energy without entropy = -91.35872893 energy(sigma->0) = -91.34918147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3776296E-02 (-0.1424466E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0596859 magnetization
Broyden mixing:
rms(total) = 0.44423E-02 rms(broyden)= 0.44393E-02
rms(prec ) = 0.88873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
4.3465 2.5342 2.1898 1.4997 0.9513 1.0527 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3041.88891244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77859939
PAW double counting = 5884.49914910 -5823.04046236
entropy T*S EENTRO = 0.01436249
eigenvalues EBANDS = -567.08780387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34818403 eV
energy without entropy = -91.36254653 energy(sigma->0) = -91.35297153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3465380E-02 (-0.6758134E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0592347 magnetization
Broyden mixing:
rms(total) = 0.34734E-02 rms(broyden)= 0.34710E-02
rms(prec ) = 0.56035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
5.4139 2.6510 2.3333 1.5081 0.9144 1.0708 1.0708 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.51831563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78558447
PAW double counting = 5891.15813838 -5829.70064704
entropy T*S EENTRO = 0.01439985
eigenvalues EBANDS = -566.46769309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35164941 eV
energy without entropy = -91.36604926 energy(sigma->0) = -91.35644936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1228376E-02 (-0.1289686E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0588043 magnetization
Broyden mixing:
rms(total) = 0.34165E-02 rms(broyden)= 0.34161E-02
rms(prec ) = 0.48366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9735
6.1293 2.7677 2.3334 1.9260 1.2159 1.2159 0.9510 0.9510 1.1223 1.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.71114566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79052267
PAW double counting = 5892.66862724 -5831.21254444
entropy T*S EENTRO = 0.01438172
eigenvalues EBANDS = -566.27960296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35287779 eV
energy without entropy = -91.36725950 energy(sigma->0) = -91.35767169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1416079E-02 (-0.3724412E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0599430 magnetization
Broyden mixing:
rms(total) = 0.20488E-02 rms(broyden)= 0.20461E-02
rms(prec ) = 0.28501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
6.8865 3.2336 2.5481 1.9485 1.1582 1.1582 1.2362 0.9563 0.9563 1.0425
1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.55701327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77623307
PAW double counting = 5885.67939868 -5824.22065649
entropy T*S EENTRO = 0.01435140
eigenvalues EBANDS = -566.42349091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35429387 eV
energy without entropy = -91.36864527 energy(sigma->0) = -91.35907767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3226980E-03 (-0.6497831E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0599137 magnetization
Broyden mixing:
rms(total) = 0.11860E-02 rms(broyden)= 0.11856E-02
rms(prec ) = 0.15914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
7.0255 3.3536 2.5664 2.1631 1.4940 1.0689 1.0689 1.1283 1.1283 0.9200
0.9200 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.57215283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77664494
PAW double counting = 5887.04087008 -5825.58273262
entropy T*S EENTRO = 0.01436951
eigenvalues EBANDS = -566.40849929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35461656 eV
energy without entropy = -91.36898608 energy(sigma->0) = -91.35940640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2478103E-03 (-0.4280634E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0599237 magnetization
Broyden mixing:
rms(total) = 0.11082E-02 rms(broyden)= 0.11078E-02
rms(prec ) = 0.13850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
7.2629 4.0603 2.5649 2.4654 1.7976 1.1574 1.1574 1.0802 1.0802 0.9162
0.9162 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.52290813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77405524
PAW double counting = 5886.04329808 -5824.58481788
entropy T*S EENTRO = 0.01437415
eigenvalues EBANDS = -566.45574949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35486437 eV
energy without entropy = -91.36923852 energy(sigma->0) = -91.35965576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9654734E-04 (-0.1148058E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0597408 magnetization
Broyden mixing:
rms(total) = 0.52929E-03 rms(broyden)= 0.52912E-03
rms(prec ) = 0.68908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.5954 4.3324 2.7350 2.4129 1.8955 1.0173 1.0173 1.1496 1.1496 0.9430
0.9936 0.9936 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.53546583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77530348
PAW double counting = 5887.11458233 -5825.65659272
entropy T*S EENTRO = 0.01437378
eigenvalues EBANDS = -566.44404561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35496092 eV
energy without entropy = -91.36933470 energy(sigma->0) = -91.35975218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3229345E-04 (-0.9944616E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0596035 magnetization
Broyden mixing:
rms(total) = 0.21054E-03 rms(broyden)= 0.20987E-03
rms(prec ) = 0.29708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0173
7.7622 4.5247 2.6685 2.6685 1.7185 1.7185 0.9910 0.9910 1.1457 1.1457
1.1104 1.1104 0.9058 0.9058 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.54517029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77612207
PAW double counting = 5887.37834268 -5825.92046905
entropy T*S EENTRO = 0.01436849
eigenvalues EBANDS = -566.43507078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35499322 eV
energy without entropy = -91.36936171 energy(sigma->0) = -91.35978271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2020872E-04 (-0.4302775E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0596308 magnetization
Broyden mixing:
rms(total) = 0.29638E-03 rms(broyden)= 0.29631E-03
rms(prec ) = 0.37320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
7.8511 4.7151 2.7059 2.7059 1.9618 1.7219 1.0030 1.0030 1.1881 1.1881
1.1040 1.1040 0.9168 0.9168 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.53628026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77561762
PAW double counting = 5887.27975014 -5825.82176134
entropy T*S EENTRO = 0.01436759
eigenvalues EBANDS = -566.44359083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35501342 eV
energy without entropy = -91.36938101 energy(sigma->0) = -91.35980262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4451480E-05 (-0.7707161E-07)
number of electron 50.0000034 magnetization
augmentation part 2.0596308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.74173246
-Hartree energ DENC = -3042.53809291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77573122
PAW double counting = 5887.32553268 -5825.86754260
entropy T*S EENTRO = 0.01436860
eigenvalues EBANDS = -566.44189852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35501788 eV
energy without entropy = -91.36938648 energy(sigma->0) = -91.35980741
--------------------------------------------------------------------------------------------------------
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 -79.6938 2 -79.6995 3 -79.7274 4 -79.7387 5 -93.1408
6 -93.1347 7 -93.1649 8 -93.1490 9 -39.6864 10 -39.6618
11 -39.6919 12 -39.6371 13 -39.7015 14 -39.6985 15 -40.3638
16 -39.6789 17 -39.6691 18 -40.3734
E-fermi : -5.7274 XC(G=0): -2.5975 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.7949 2.00000
3 -23.7896 2.00000
4 -23.2429 2.00000
5 -14.2772 2.00000
6 -13.0686 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.052 0.026 -0.003 -0.066 -0.032 0.004
-0.041 0.052 -10.249 0.013 -0.037 12.660 -0.017 0.049
-0.020 0.026 0.013 -10.255 0.065 -0.017 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.788
0.052 -0.066 12.660 -0.017 0.049 -15.558 0.023 -0.066
0.025 -0.032 -0.017 12.669 -0.087 0.023 -15.570 0.117
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.144 0.068 -0.008 0.058 0.028 -0.003
0.575 0.140 0.134 0.065 -0.007 0.027 0.013 -0.001
0.144 0.134 2.264 -0.029 0.073 0.278 -0.018 0.051
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-0.003 -0.001 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 84.79977 1241.35820 -251.41836 -65.63152 -57.02756 -731.79350
Hartree 792.95454 1692.52154 557.06153 -50.30468 -37.52218 -473.34643
E(xc) -204.57444 -203.99672 -204.66418 -0.02874 -0.10447 -0.64909
Local -1458.24164 -3494.02650 -890.94906 115.67283 90.63154 1180.04032
n-local 15.16102 14.51253 14.95997 -0.05449 0.33472 0.77568
augment 7.62446 6.96819 7.88316 0.02843 0.05942 0.79302
Kinetic 751.66417 732.45559 756.28767 0.14004 3.54463 24.10179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0790637 -2.6741177 -3.3062053 -0.1781331 -0.0838869 -0.0782126
in kB -4.9332061 -4.2844108 -5.2971272 -0.2854008 -0.1344017 -0.1253104
external PRESSURE = -4.8382480 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.187E+03 0.585E+02 0.359E+02 -.204E+03 -.668E+02 -.917E+00 0.168E+02 0.824E+01 -.441E-05 0.406E-03 0.389E-03
-.120E+03 -.418E+02 0.168E+03 0.122E+03 0.429E+02 -.187E+03 -.237E+01 -.113E+01 0.189E+02 0.207E-03 0.199E-03 -.587E-03
0.739E+02 0.553E+02 -.191E+03 -.697E+02 -.604E+02 0.210E+03 -.420E+01 0.507E+01 -.191E+02 -.173E-04 -.257E-04 0.697E-03
0.933E+02 -.156E+03 0.191E+02 -.106E+03 0.166E+03 -.277E+02 0.127E+02 -.100E+02 0.858E+01 -.140E-03 0.217E-03 -.680E-06
0.113E+03 0.140E+03 -.228E+02 -.116E+03 -.143E+03 0.229E+02 0.259E+01 0.229E+01 -.508E-01 -.101E-02 0.472E-03 0.110E-02
-.168E+03 0.780E+02 0.404E+02 0.171E+03 -.790E+02 -.403E+02 -.327E+01 0.100E+01 -.130E+00 0.802E-03 0.116E-02 -.510E-03
0.110E+03 -.895E+02 -.130E+03 -.112E+03 0.912E+02 0.132E+03 0.177E+01 -.170E+01 -.216E+01 0.236E-03 -.372E-03 -.745E-04
-.794E+02 -.153E+03 0.572E+02 0.812E+02 0.156E+03 -.579E+02 -.179E+01 -.290E+01 0.740E+00 -.102E-03 -.435E-03 -.468E-04
0.839E+01 0.406E+02 -.320E+02 -.830E+01 -.431E+02 0.340E+02 -.822E-01 0.251E+01 -.202E+01 -.751E-04 -.505E-04 0.943E-04
0.458E+02 0.164E+02 0.254E+02 -.483E+02 -.165E+02 -.273E+02 0.249E+01 0.129E+00 0.195E+01 -.104E-03 0.799E-05 0.373E-04
-.298E+02 0.256E+02 0.393E+02 0.310E+02 -.271E+02 -.419E+02 -.119E+01 0.148E+01 0.260E+01 0.817E-04 0.153E-04 -.106E-03
-.458E+02 0.717E+01 -.283E+02 0.478E+02 -.704E+01 0.306E+02 -.208E+01 -.167E+00 -.234E+01 0.897E-04 0.654E-04 0.474E-04
0.513E+02 -.150E+02 -.860E+01 -.544E+02 0.155E+02 0.830E+01 0.313E+01 -.516E+00 0.296E+00 -.261E-04 -.138E-04 0.474E-04
-.515E+01 -.246E+02 -.484E+02 0.631E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.121E-04 0.136E-04 0.481E-04
0.433E+01 -.127E+02 0.275E+02 -.309E+01 0.148E+02 -.317E+02 -.129E+01 -.209E+01 0.432E+01 0.276E-04 -.211E-04 0.293E-04
0.135E+01 -.322E+02 0.428E+02 -.205E+01 0.339E+02 -.454E+02 0.705E+00 -.171E+01 0.265E+01 0.169E-04 0.205E-04 -.464E-04
-.396E+02 -.321E+02 -.191E+02 0.418E+02 0.335E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.976E-05 0.235E-05 0.110E-04
0.171E+02 -.188E+01 -.118E+02 -.184E+02 -.151E+00 0.160E+02 0.131E+01 0.213E+01 -.431E+01 0.406E-04 -.186E-05 0.155E-04
-----------------------------------------------------------------------------------------------
-.418E+01 -.860E+01 -.138E+02 -.114E-12 -.163E-13 -.284E-13 0.414E+01 0.857E+01 0.138E+02 0.239E-04 0.166E-02 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71946 2.14492 4.94121 -0.014448 -0.002015 0.022697
5.62209 4.52160 4.00599 0.012171 -0.009068 0.014514
3.26899 3.52854 6.76652 0.003079 0.039712 0.006763
3.70308 5.82374 5.40070 0.050330 0.015637 -0.035001
3.35100 2.16217 5.85139 0.012687 -0.017788 -0.005827
6.03616 2.99219 4.44588 0.020708 0.018097 -0.010858
2.97307 5.14697 6.70720 -0.017002 -0.024545 0.019480
5.08094 5.98770 4.51409 -0.036663 0.004057 -0.006043
3.38740 1.00645 6.78080 0.006409 -0.015600 0.012119
2.17827 2.10616 4.93504 0.001902 -0.008055 -0.008069
6.58917 2.30944 3.24923 -0.000756 0.003192 0.020314
7.02481 3.07126 5.56131 -0.011026 -0.034573 -0.017216
1.51190 5.38677 6.57015 0.000812 0.001473 -0.007174
3.51777 5.74143 7.95756 0.005954 -0.010965 -0.007523
3.22629 8.84614 4.15580 -0.055906 -0.033416 0.160047
4.75916 6.77675 3.30013 0.003346 0.001490 0.021524
6.12263 6.64745 5.35572 -0.011700 -0.031231 -0.020060
3.02866 8.52548 4.81185 0.030106 0.103597 -0.159688
-----------------------------------------------------------------------------------
total drift: -0.038422 -0.028762 -0.007930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3550178757 eV
energy without entropy= -91.3693864787 energy(sigma->0) = -91.35980741
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.934
7 0.673 0.956 0.305 1.935
8 0.672 0.955 0.304 1.931
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 0.152
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 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.654
User time (sec): 157.822
System time (sec): 0.832
Elapsed time (sec): 158.821
Maximum memory used (kb): 886740.
Average memory used (kb): N/A
Minor page faults: 129145
Major page faults: 0
Voluntary context switches: 2836