./iterations/neb0_image03_iter14_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:06:49
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 0.469 0.233 0.479- 5 1.64 6 1.65
2 0.554 0.472 0.377- 6 1.68 8 1.72
3 0.332 0.374 0.663- 5 1.65 7 1.66
4 0.306 0.636 0.597- 18 1.02 7 1.62
5 0.330 0.240 0.566- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.602 0.322 0.435- 11 1.50 12 1.50 1 1.65 2 1.68
7 0.275 0.523 0.709- 14 1.51 13 1.52 4 1.62 3 1.66
8 0.511 0.638 0.389- 16 1.48 17 1.52 15 1.62 2 1.72
9 0.325 0.119 0.654- 5 1.49
10 0.214 0.246 0.472- 5 1.49
11 0.670 0.242 0.328- 6 1.50
12 0.691 0.336 0.555- 6 1.50
13 0.125 0.502 0.723- 7 1.52
14 0.344 0.545 0.842- 7 1.51
15 0.380 0.731 0.364- 8 1.62
16 0.585 0.698 0.275- 8 1.48
17 0.575 0.681 0.520- 8 1.52
18 0.322 0.736 0.583- 4 1.02
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)
0.469073460 0.233248890 0.478590820
0.554349630 0.471961290 0.377188880
0.331851930 0.373839740 0.662894310
0.305704080 0.635755530 0.597380330
0.330085960 0.239708220 0.566108410
0.601588330 0.321772370 0.435408270
0.274712010 0.522942440 0.708718490
0.511195760 0.638485260 0.389121160
0.325049090 0.118700320 0.653530480
0.214153820 0.245674630 0.471943370
0.670063430 0.241905170 0.328249540
0.691200500 0.336452460 0.555042070
0.125229810 0.501727880 0.722513840
0.343501750 0.544926930 0.841850110
0.380066340 0.730503480 0.363905900
0.585183500 0.697780030 0.275325080
0.574673630 0.681436210 0.519825010
0.322403100 0.735697130 0.583461890
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)
0.46907346 0.23324889 0.47859082
0.55434963 0.47196129 0.37718888
0.33185193 0.37383974 0.66289431
0.30570408 0.63575553 0.59738033
0.33008596 0.23970822 0.56610841
0.60158833 0.32177237 0.43540827
0.27471201 0.52294244 0.70871849
0.51119576 0.63848526 0.38912116
0.32504909 0.11870032 0.65353048
0.21415382 0.24567463 0.47194337
0.67006343 0.24190517 0.32824954
0.69120050 0.33645246 0.55504207
0.12522981 0.50172788 0.72251384
0.34350175 0.54492693 0.84185011
0.38006634 0.73050348 0.36390590
0.58518350 0.69778003 0.27532508
0.57467363 0.68143621 0.51982501
0.32240310 0.73569713 0.58346189
position of ions in cartesian coordinates (Angst):
4.69073460 2.33248890 4.78590820
5.54349630 4.71961290 3.77188880
3.31851930 3.73839740 6.62894310
3.05704080 6.35755530 5.97380330
3.30085960 2.39708220 5.66108410
6.01588330 3.21772370 4.35408270
2.74712010 5.22942440 7.08718490
5.11195760 6.38485260 3.89121160
3.25049090 1.18700320 6.53530480
2.14153820 2.45674630 4.71943370
6.70063430 2.41905170 3.28249540
6.91200500 3.36452460 5.55042070
1.25229810 5.01727880 7.22513840
3.43501750 5.44926930 8.41850110
3.80066340 7.30503480 3.63905900
5.85183500 6.97780030 2.75325080
5.74673630 6.81436210 5.19825010
3.22403100 7.35697130 5.83461890
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
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 : 624
total energy-change (2. order) : 0.3634176E+03 (-0.1424081E+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 = 892.40194416
-Hartree energ DENC = -2696.72780778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45101217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01206585
eigenvalues EBANDS = -264.42030690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.41759379 eV
energy without entropy = 363.42965963 energy(sigma->0) = 363.42161573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3589327E+03 (-0.3460747E+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 = 892.40194416
-Hartree energ DENC = -2696.72780778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45101217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00775964
eigenvalues EBANDS = -623.37280071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.48492546 eV
energy without entropy = 4.47716582 energy(sigma->0) = 4.48233891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9897655E+02 (-0.9859347E+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 = 892.40194416
-Hartree energ DENC = -2696.72780778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45101217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02032168
eigenvalues EBANDS = -722.36190795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.49161975 eV
energy without entropy = -94.51194142 energy(sigma->0) = -94.49839364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4421346E+01 (-0.4409905E+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 = 892.40194416
-Hartree energ DENC = -2696.72780778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45101217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01296411
eigenvalues EBANDS = -726.77589640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.91296576 eV
energy without entropy = -98.92592987 energy(sigma->0) = -98.91728713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9493099E-01 (-0.9487418E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6737656 magnetization
Broyden mixing:
rms(total) = 0.21649E+01 rms(broyden)= 0.21638E+01
rms(prec ) = 0.26820E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2696.72780778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.45101217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01281404
eigenvalues EBANDS = -726.87067732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00789675 eV
energy without entropy = -99.02071079 energy(sigma->0) = -99.01216809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8506538E+01 (-0.3103342E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1007163 magnetization
Broyden mixing:
rms(total) = 0.11207E+01 rms(broyden)= 0.11203E+01
rms(prec ) = 0.12546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2797.91402639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.05677408
PAW double counting = 3015.90137549 -2954.26088724
entropy T*S EENTRO = 0.03771715
eigenvalues EBANDS = -622.35940672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50135827 eV
energy without entropy = -90.53907542 energy(sigma->0) = -90.51393066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7732246E+00 (-0.1697376E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0197692 magnetization
Broyden mixing:
rms(total) = 0.47725E+00 rms(broyden)= 0.47719E+00
rms(prec ) = 0.58694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
1.1336 1.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2820.74836274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.90616814
PAW double counting = 4460.46742387 -4398.90642344
entropy T*S EENTRO = 0.03549499
eigenvalues EBANDS = -600.51952987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72813370 eV
energy without entropy = -89.76362869 energy(sigma->0) = -89.73996536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3842120E+00 (-0.6053552E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0418158 magnetization
Broyden mixing:
rms(total) = 0.16762E+00 rms(broyden)= 0.16760E+00
rms(prec ) = 0.23108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.1618 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2835.13151152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09903530
PAW double counting = 5101.81292530 -5040.24715952
entropy T*S EENTRO = 0.03316554
eigenvalues EBANDS = -586.94747217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34392173 eV
energy without entropy = -89.37708726 energy(sigma->0) = -89.35497690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8892054E-01 (-0.1332199E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0436481 magnetization
Broyden mixing:
rms(total) = 0.43724E-01 rms(broyden)= 0.43698E-01
rms(prec ) = 0.87500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.3730 1.0874 1.0874 1.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2850.92561353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10021622
PAW double counting = 5356.20551135 -5294.69501899
entropy T*S EENTRO = 0.03260429
eigenvalues EBANDS = -572.00979588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25500119 eV
energy without entropy = -89.28760548 energy(sigma->0) = -89.26586929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7255674E-02 (-0.3719872E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0346392 magnetization
Broyden mixing:
rms(total) = 0.31337E-01 rms(broyden)= 0.31325E-01
rms(prec ) = 0.56348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
2.3169 2.3169 0.9443 1.1338 1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2858.82017927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44429410
PAW double counting = 5387.79157088 -5326.29603619
entropy T*S EENTRO = 0.03260628
eigenvalues EBANDS = -564.43709667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24774551 eV
energy without entropy = -89.28035180 energy(sigma->0) = -89.25861427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4752356E-02 (-0.1148087E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0409199 magnetization
Broyden mixing:
rms(total) = 0.15282E-01 rms(broyden)= 0.15270E-01
rms(prec ) = 0.32872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.5787 2.3323 1.1032 1.1032 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2860.71307455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40754989
PAW double counting = 5324.58096576 -5263.04843739
entropy T*S EENTRO = 0.03249119
eigenvalues EBANDS = -562.54908812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25249787 eV
energy without entropy = -89.28498906 energy(sigma->0) = -89.26332827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1134611E-02 (-0.2515129E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0392544 magnetization
Broyden mixing:
rms(total) = 0.11360E-01 rms(broyden)= 0.11358E-01
rms(prec ) = 0.23578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.7929 2.5754 0.9374 1.1981 1.1981 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2862.88830581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49282582
PAW double counting = 5335.88678393 -5274.35596251
entropy T*S EENTRO = 0.03266914
eigenvalues EBANDS = -560.45873841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25363248 eV
energy without entropy = -89.28630162 energy(sigma->0) = -89.26452219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.3947133E-02 (-0.3063972E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0386153 magnetization
Broyden mixing:
rms(total) = 0.81470E-02 rms(broyden)= 0.81404E-02
rms(prec ) = 0.14962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
3.2109 2.2434 2.2434 1.1167 1.1167 0.9366 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2864.33895511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50460627
PAW double counting = 5328.95423023 -5267.41434701
entropy T*S EENTRO = 0.03294781
eigenvalues EBANDS = -559.03315716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25757961 eV
energy without entropy = -89.29052742 energy(sigma->0) = -89.26856222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2460785E-02 (-0.6198320E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0379193 magnetization
Broyden mixing:
rms(total) = 0.56570E-02 rms(broyden)= 0.56562E-02
rms(prec ) = 0.98274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
3.8591 2.6028 2.1843 1.1379 1.1379 0.9433 0.9941 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.40236010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53398589
PAW double counting = 5336.67962709 -5275.13925554
entropy T*S EENTRO = 0.03293401
eigenvalues EBANDS = -558.00206711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26004040 eV
energy without entropy = -89.29297441 energy(sigma->0) = -89.27101840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2541038E-02 (-0.1062625E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0376105 magnetization
Broyden mixing:
rms(total) = 0.39035E-02 rms(broyden)= 0.38988E-02
rms(prec ) = 0.63265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
4.8264 2.6739 2.2440 1.1518 1.1518 0.9440 1.0601 1.0601 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.83447405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53243564
PAW double counting = 5332.50887096 -5270.96865335
entropy T*S EENTRO = 0.03290579
eigenvalues EBANDS = -557.57076179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26258144 eV
energy without entropy = -89.29548723 energy(sigma->0) = -89.27355003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9900996E-03 (-0.1512583E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0379162 magnetization
Broyden mixing:
rms(total) = 0.23852E-02 rms(broyden)= 0.23848E-02
rms(prec ) = 0.40387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
5.4643 2.7387 2.1919 1.7136 1.0299 1.0299 0.9370 1.0844 1.0844 1.0187
1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.91403494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52859048
PAW double counting = 5332.58973192 -5271.04858296
entropy T*S EENTRO = 0.03294670
eigenvalues EBANDS = -557.48931809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26357154 eV
energy without entropy = -89.29651824 energy(sigma->0) = -89.27455377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.1055728E-02 (-0.2655728E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0379924 magnetization
Broyden mixing:
rms(total) = 0.17230E-02 rms(broyden)= 0.17207E-02
rms(prec ) = 0.26382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
6.3017 2.9551 2.2260 2.2260 0.9986 0.9986 1.1193 1.1193 1.0271 0.8907
0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.98345399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52559359
PAW double counting = 5332.56201300 -5271.02123970
entropy T*S EENTRO = 0.03301248
eigenvalues EBANDS = -557.41764800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26462727 eV
energy without entropy = -89.29763975 energy(sigma->0) = -89.27563143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4142383E-03 (-0.4088483E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0380109 magnetization
Broyden mixing:
rms(total) = 0.10294E-02 rms(broyden)= 0.10292E-02
rms(prec ) = 0.15199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
6.9184 3.5325 2.6227 2.0222 1.4593 1.0089 1.0089 1.1046 1.1046 0.9083
0.9501 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.97897542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52404895
PAW double counting = 5332.48396688 -5270.94324896
entropy T*S EENTRO = 0.03300467
eigenvalues EBANDS = -557.42093298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26504150 eV
energy without entropy = -89.29804617 energy(sigma->0) = -89.27604306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2060625E-03 (-0.4830509E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0380298 magnetization
Broyden mixing:
rms(total) = 0.52889E-03 rms(broyden)= 0.52765E-03
rms(prec ) = 0.76992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
7.1373 3.7579 2.5303 2.2782 1.0024 1.0024 1.4486 1.1140 1.1140 0.9292
1.0657 1.0657 0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.98705101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52438129
PAW double counting = 5332.94642492 -5271.40579285
entropy T*S EENTRO = 0.03299548
eigenvalues EBANDS = -557.41330074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26524757 eV
energy without entropy = -89.29824305 energy(sigma->0) = -89.27624606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1048267E-03 (-0.7784342E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0379941 magnetization
Broyden mixing:
rms(total) = 0.19707E-03 rms(broyden)= 0.19697E-03
rms(prec ) = 0.33488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
7.6421 4.4796 2.7787 2.4886 1.9168 1.0048 1.0048 0.9584 0.9584 1.1122
1.1122 1.1709 1.0952 0.9670 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.96685866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52343543
PAW double counting = 5332.71642618 -5271.17585622
entropy T*S EENTRO = 0.03300458
eigenvalues EBANDS = -557.43259905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26535239 eV
energy without entropy = -89.29835697 energy(sigma->0) = -89.27635392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.4385913E-04 (-0.7945341E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0379482 magnetization
Broyden mixing:
rms(total) = 0.21782E-03 rms(broyden)= 0.21767E-03
rms(prec ) = 0.29040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.6432 4.5300 2.7708 2.4662 1.9418 0.9963 0.9963 1.2350 1.0829 1.0829
0.9656 0.9656 0.9347 0.9347 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.96999654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52379571
PAW double counting = 5332.82711443 -5271.28656342
entropy T*S EENTRO = 0.03300803
eigenvalues EBANDS = -557.42984981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26539625 eV
energy without entropy = -89.29840428 energy(sigma->0) = -89.27639893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7643124E-05 (-0.1158155E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0379482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.40194416
-Hartree energ DENC = -2865.96971766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52377701
PAW double counting = 5332.73610781 -5271.19552411
entropy T*S EENTRO = 0.03300598
eigenvalues EBANDS = -557.43014827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26540389 eV
energy without entropy = -89.29840987 energy(sigma->0) = -89.27640589
--------------------------------------------------------------------------------------------------------
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 -79.6146 2 -79.4602 3 -79.5407 4 -80.0101 5 -93.1694
6 -93.1903 7 -93.1306 8 -93.0366 9 -39.7706 10 -39.7111
11 -39.6392 12 -39.6091 13 -39.3324 14 -39.3834 15 -39.4818
16 -39.2314 17 -39.5524 18 -43.9554
E-fermi : -5.6341 XC(G=0): -2.6601 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -23.8880 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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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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-16.746 20.547 0.056 0.028 -0.006 -0.070 -0.035 0.007
-0.044 0.056 -10.234 0.012 -0.036 12.640 -0.016 0.048
-0.022 0.028 0.012 -10.237 0.060 -0.016 12.643 -0.080
0.005 -0.006 -0.036 0.060 -10.331 0.048 -0.080 12.770
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0.027 -0.035 -0.016 12.643 -0.080 0.021 -15.534 0.108
-0.006 0.007 0.048 -0.080 12.770 -0.065 0.108 -15.705
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.152 0.075 -0.016 0.062 0.030 -0.006
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0.152 0.142 2.263 -0.017 0.070 0.279 -0.015 0.050
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-0.006 -0.003 0.050 -0.083 0.411 0.014 -0.023 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 -81.84888 1132.69310 -158.44439 -89.46865 -67.44785 -617.29359
Hartree 698.12407 1510.49220 657.35241 -60.59772 -32.04521 -443.17767
E(xc) -203.21673 -202.01746 -203.33790 -0.07620 -0.08503 -0.39837
Local -1206.87312 -3182.33670 -1093.00573 151.44146 94.72900 1047.02814
n-local 14.09236 14.94685 15.50444 -1.10348 -1.43608 0.51730
augment 8.20501 5.84416 8.32487 0.17994 0.36451 0.48425
Kinetic 758.21762 699.36714 762.34427 3.13412 6.43532 10.74936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7666083 -13.4776536 -3.7289836 3.5094715 0.5146690 -2.0905916
in kB -9.2391292 -21.5935910 -5.9744930 5.6227957 0.8245911 -3.3494985
external PRESSURE = -12.2690711 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.181E+03 0.633E+02 0.346E+02 -.199E+03 -.721E+02 -.185E+01 0.179E+02 0.890E+01 0.339E-03 -.572E-03 0.743E-05
-.723E+02 -.463E+02 0.134E+03 0.738E+02 0.461E+02 -.148E+03 -.230E+01 0.705E+00 0.138E+02 0.243E-03 0.195E-03 -.384E-03
0.299E+02 0.539E+02 -.140E+03 -.189E+02 -.566E+02 0.151E+03 -.110E+02 0.280E+01 -.115E+02 0.253E-03 0.472E-05 0.460E-03
0.668E+02 -.139E+03 0.165E+02 -.673E+02 0.127E+03 -.365E+02 0.100E+01 0.151E+02 0.189E+02 0.796E-04 0.264E-03 0.252E-03
0.118E+03 0.133E+03 -.823E+01 -.120E+03 -.135E+03 0.777E+01 0.240E+01 0.221E+01 0.648E+00 -.307E-03 0.200E-03 0.557E-03
-.163E+03 0.581E+02 0.273E+02 0.166E+03 -.604E+02 -.261E+02 -.363E+01 0.296E+01 -.141E+01 0.395E-03 0.404E-03 -.295E-03
0.888E+02 -.431E+02 -.146E+03 -.913E+02 0.432E+02 0.150E+03 0.208E+01 -.116E+01 -.320E+01 0.165E-03 -.358E-03 -.904E-04
-.237E+01 -.119E+03 0.500E+02 0.911E+01 0.127E+03 -.509E+02 -.585E+01 -.816E+01 0.766E+00 0.299E-03 -.153E-03 -.425E-04
0.110E+02 0.412E+02 -.273E+02 -.111E+02 -.436E+02 0.290E+02 0.928E-01 0.252E+01 -.185E+01 -.501E-04 -.945E-04 0.284E-04
0.443E+02 0.135E+02 0.276E+02 -.467E+02 -.134E+02 -.295E+02 0.242E+01 -.135E+00 0.198E+01 -.976E-04 -.483E-04 0.265E-04
-.321E+02 0.266E+02 0.333E+02 0.333E+02 -.280E+02 -.354E+02 -.141E+01 0.170E+01 0.221E+01 0.994E-04 -.116E-03 -.776E-04
-.422E+02 0.372E+01 -.301E+02 0.440E+02 -.333E+01 0.324E+02 -.184E+01 -.277E+00 -.246E+01 0.899E-04 -.564E-05 0.303E-04
0.491E+02 -.657E+00 -.175E+02 -.517E+02 0.490E+00 0.177E+02 0.295E+01 0.476E+00 -.270E+00 -.643E-04 -.424E-04 0.310E-04
-.994E+01 -.121E+02 -.477E+02 0.111E+02 0.126E+02 0.500E+02 -.139E+01 -.356E+00 -.267E+01 0.233E-04 0.106E-04 0.132E-04
0.210E+02 -.286E+02 0.232E+02 -.221E+02 0.284E+02 -.233E+02 0.181E+01 -.150E+01 0.489E+00 0.626E-04 0.112E-03 0.202E-04
-.210E+02 -.261E+02 0.336E+02 0.229E+02 0.273E+02 -.362E+02 -.152E+01 -.129E+01 0.242E+01 0.851E-04 0.918E-04 -.284E-04
-.293E+02 -.273E+02 -.239E+02 0.303E+02 0.281E+02 0.261E+02 -.131E+01 -.797E+00 -.253E+01 0.830E-05 0.490E-04 -.302E-04
-.328E+01 -.948E+02 0.625E+01 0.396E+01 0.990E+02 -.668E+01 -.113E+01 -.670E+01 0.117E+01 0.402E-04 0.623E-04 0.161E-04
-----------------------------------------------------------------------------------------------
0.205E+02 -.260E+02 -.254E+02 -.635E-13 0.853E-13 0.515E-13 -.205E+02 0.260E+02 0.254E+02 0.166E-02 0.477E-05 0.494E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69073 2.33249 4.78591 0.027875 -0.018838 0.009876
5.54350 4.71961 3.77189 -0.820489 0.523426 0.286213
3.31852 3.73840 6.62894 -0.018254 0.134882 -0.379404
3.05704 6.35756 5.97380 0.486813 2.295204 -1.081830
3.30086 2.39708 5.66108 0.120790 0.482036 0.194287
6.01588 3.21772 4.35408 -0.469615 0.673453 -0.208072
2.74712 5.22942 7.08718 -0.391333 -1.076113 1.175043
5.11196 6.38485 3.89121 0.892127 0.158822 -0.165264
3.25049 1.18700 6.53530 -0.014486 0.072570 -0.068029
2.14154 2.45675 4.71943 0.048784 -0.034967 0.063326
6.70063 2.41905 3.28250 -0.136297 0.338151 0.082715
6.91201 3.36452 5.55042 -0.135430 0.119837 -0.166399
1.25230 5.01728 7.22514 0.374533 0.310037 -0.011038
3.43502 5.44927 8.41850 -0.244042 0.204190 -0.405883
3.80066 7.30503 3.63906 0.655708 -1.620500 0.399820
5.85183 6.97780 2.75325 0.382801 -0.077055 -0.141409
5.74674 6.81436 5.19825 -0.308815 0.008089 -0.315663
3.22403 7.35697 5.83462 -0.450671 -2.493222 0.731712
-----------------------------------------------------------------------------------
total drift: 0.007730 -0.014697 0.002978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2654038948 eV
energy without entropy= -89.2984098722 energy(sigma->0) = -89.27640589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.969 0.005 4.211
2 1.232 2.930 0.004 4.165
3 1.234 2.965 0.004 4.204
4 1.229 2.964 0.007 4.199
5 0.670 0.947 0.300 1.917
6 0.667 0.925 0.285 1.877
7 0.665 0.941 0.309 1.915
8 0.674 0.899 0.171 1.744
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.149 0.001 0.000 0.150
14 0.149 0.001 0.000 0.150
15 0.137 0.000 0.000 0.138
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.148
18 0.133 0.004 0.000 0.138
--------------------------------------------------
tot 9.08 15.55 1.08 25.71
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.791
User time (sec): 159.899
System time (sec): 0.892
Elapsed time (sec): 160.885
Maximum memory used (kb): 886604.
Average memory used (kb): N/A
Minor page faults: 178405
Major page faults: 0
Voluntary context switches: 3575