./iterations/neb0_image03_iter51_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 22:51:06
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 0.468 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.64 8 1.65
3 0.332 0.374 0.663- 7 1.64 5 1.64
4 0.315 0.621 0.584- 18 0.96 7 1.65
5 0.330 0.239 0.569- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.273 0.519 0.707- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.527 0.641 0.390- 15 1.48 16 1.49 17 1.49 2 1.65
9 0.328 0.121 0.659- 5 1.49
10 0.213 0.240 0.476- 5 1.49
11 0.660 0.264 0.321- 6 1.49
12 0.686 0.350 0.550- 6 1.50
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.376- 8 1.48
16 0.603 0.692 0.273- 8 1.49
17 0.588 0.690 0.517- 8 1.49
18 0.312 0.716 0.591- 4 0.96
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)
0.468179490 0.230075700 0.479691750
0.531402910 0.475842520 0.385947750
0.332088050 0.373571070 0.662982760
0.314778460 0.620662660 0.584272470
0.330086080 0.239170820 0.568735720
0.590898530 0.331190660 0.434719720
0.272795630 0.519380090 0.707464760
0.527029260 0.641156750 0.390344770
0.328463820 0.120937540 0.658903870
0.212930950 0.240284480 0.476286660
0.659652860 0.263696890 0.320714130
0.685655830 0.349508870 0.550005330
0.124702760 0.515067880 0.719874570
0.339015090 0.560184180 0.833595690
0.389295170 0.693808730 0.376461510
0.603005100 0.691690560 0.272685370
0.588266220 0.689847230 0.517299630
0.311839930 0.716441330 0.591071510
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)
0.46817949 0.23007570 0.47969175
0.53140291 0.47584252 0.38594775
0.33208805 0.37357107 0.66298276
0.31477846 0.62066266 0.58427247
0.33008608 0.23917082 0.56873572
0.59089853 0.33119066 0.43471972
0.27279563 0.51938009 0.70746476
0.52702926 0.64115675 0.39034477
0.32846382 0.12093754 0.65890387
0.21293095 0.24028448 0.47628666
0.65965286 0.26369689 0.32071413
0.68565583 0.34950887 0.55000533
0.12470276 0.51506788 0.71987457
0.33901509 0.56018418 0.83359569
0.38929517 0.69380873 0.37646151
0.60300510 0.69169056 0.27268537
0.58826622 0.68984723 0.51729963
0.31183993 0.71644133 0.59107151
position of ions in cartesian coordinates (Angst):
4.68179490 2.30075700 4.79691750
5.31402910 4.75842520 3.85947750
3.32088050 3.73571070 6.62982760
3.14778460 6.20662660 5.84272470
3.30086080 2.39170820 5.68735720
5.90898530 3.31190660 4.34719720
2.72795630 5.19380090 7.07464760
5.27029260 6.41156750 3.90344770
3.28463820 1.20937540 6.58903870
2.12930950 2.40284480 4.76286660
6.59652860 2.63696890 3.20714130
6.85655830 3.49508870 5.50005330
1.24702760 5.15067880 7.19874570
3.39015090 5.60184180 8.33595690
3.89295170 6.93808730 3.76461510
6.03005100 6.91690560 2.72685370
5.88266220 6.89847230 5.17299630
3.11839930 7.16441330 5.91071510
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3679593E+03 (-0.1432163E+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 = 986.09314715
-Hartree energ DENC = -2779.54109015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05445572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00739642
eigenvalues EBANDS = -271.36462253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.95931176 eV
energy without entropy = 367.96670818 energy(sigma->0) = 367.96177723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3640104E+03 (-0.3507779E+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 = 986.09314715
-Hartree energ DENC = -2779.54109015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05445572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144971
eigenvalues EBANDS = -635.38383419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94894623 eV
energy without entropy = 3.94749652 energy(sigma->0) = 3.94846299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9929226E+02 (-0.9896019E+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 = 986.09314715
-Hartree energ DENC = -2779.54109015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05445572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01918194
eigenvalues EBANDS = -734.69383056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.34331791 eV
energy without entropy = -95.36249985 energy(sigma->0) = -95.34971189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4715563E+01 (-0.4705381E+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 = 986.09314715
-Hartree energ DENC = -2779.54109015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05445572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620214
eigenvalues EBANDS = -739.41641336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05888051 eV
energy without entropy = -100.08508265 energy(sigma->0) = -100.06761456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9229899E-01 (-0.9225820E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6745908 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22203E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2779.54109015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05445572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02562066
eigenvalues EBANDS = -739.50813087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15117950 eV
energy without entropy = -100.17680016 energy(sigma->0) = -100.15971972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8601611E+01 (-0.3069380E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1169262 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.12999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2882.72942572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74770713
PAW double counting = 3101.50458365 -3039.92151595
entropy T*S EENTRO = 0.02698657
eigenvalues EBANDS = -632.90620248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54956845 eV
energy without entropy = -91.57655502 energy(sigma->0) = -91.55856398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8413419E+00 (-0.1875301E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0263439 magnetization
Broyden mixing:
rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00
rms(prec ) = 0.59324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1483 1.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2909.89855842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86456812
PAW double counting = 4728.47385830 -4667.01583108
entropy T*S EENTRO = 0.02715903
eigenvalues EBANDS = -606.88772085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70822655 eV
energy without entropy = -90.73538558 energy(sigma->0) = -90.71727956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4046803E+00 (-0.5709683E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0503438 magnetization
Broyden mixing:
rms(total) = 0.16571E+00 rms(broyden)= 0.16569E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1919 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2925.20465095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09829832
PAW double counting = 5441.46420354 -5380.00625906
entropy T*S EENTRO = 0.02616232
eigenvalues EBANDS = -592.40959877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30354625 eV
energy without entropy = -90.32970857 energy(sigma->0) = -90.31226702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9591676E-01 (-0.1441488E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0533066 magnetization
Broyden mixing:
rms(total) = 0.43580E-01 rms(broyden)= 0.43553E-01
rms(prec ) = 0.90758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.3675 1.1110 1.1110 1.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2941.69175624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12921806
PAW double counting = 5737.64692944 -5676.24530872
entropy T*S EENTRO = 0.02626892
eigenvalues EBANDS = -576.80127931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20762950 eV
energy without entropy = -90.23389842 energy(sigma->0) = -90.21638580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8372568E-02 (-0.4679053E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0421813 magnetization
Broyden mixing:
rms(total) = 0.32537E-01 rms(broyden)= 0.32522E-01
rms(prec ) = 0.57268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
2.3871 2.3871 0.9305 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2951.01709501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50970682
PAW double counting = 5771.39986867 -5710.01107779
entropy T*S EENTRO = 0.02660011
eigenvalues EBANDS = -567.83555807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19925693 eV
energy without entropy = -90.22585704 energy(sigma->0) = -90.20812363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3877155E-02 (-0.8118954E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0462803 magnetization
Broyden mixing:
rms(total) = 0.12066E-01 rms(broyden)= 0.12061E-01
rms(prec ) = 0.31140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
2.6785 2.2235 0.9595 1.2554 1.1850 1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2952.64603708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46223557
PAW double counting = 5710.91817550 -5649.48836026
entropy T*S EENTRO = 0.02726184
eigenvalues EBANDS = -566.20470799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20313408 eV
energy without entropy = -90.23039592 energy(sigma->0) = -90.21222136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3132139E-02 (-0.4728564E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0488298 magnetization
Broyden mixing:
rms(total) = 0.12812E-01 rms(broyden)= 0.12806E-01
rms(prec ) = 0.23236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
2.7470 2.5882 0.9664 1.1655 1.1655 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2955.09356457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53098791
PAW double counting = 5711.58069853 -5650.14083081
entropy T*S EENTRO = 0.02753151
eigenvalues EBANDS = -563.83938714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20626622 eV
energy without entropy = -90.23379773 energy(sigma->0) = -90.21544339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3061762E-02 (-0.1516287E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0468229 magnetization
Broyden mixing:
rms(total) = 0.67347E-02 rms(broyden)= 0.67320E-02
rms(prec ) = 0.14435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
3.8298 2.4116 2.2707 0.9352 1.0906 1.0906 1.0238 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2956.08947730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53180909
PAW double counting = 5703.20866668 -5641.76764949
entropy T*S EENTRO = 0.02710464
eigenvalues EBANDS = -562.84807996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20932798 eV
energy without entropy = -90.23643262 energy(sigma->0) = -90.21836286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3469377E-02 (-0.1100355E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0459986 magnetization
Broyden mixing:
rms(total) = 0.51148E-02 rms(broyden)= 0.51131E-02
rms(prec ) = 0.86133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
4.4474 2.4729 2.3909 1.1523 1.1523 1.0563 0.8801 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.58396754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56676150
PAW double counting = 5711.92551957 -5650.48330912
entropy T*S EENTRO = 0.02692003
eigenvalues EBANDS = -561.39302015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21279736 eV
energy without entropy = -90.23971739 energy(sigma->0) = -90.22177070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2442316E-02 (-0.3051413E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0458081 magnetization
Broyden mixing:
rms(total) = 0.32118E-02 rms(broyden)= 0.32111E-02
rms(prec ) = 0.53689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
5.5102 2.7212 2.0843 1.8255 1.0250 1.0250 1.1362 1.1362 0.9827 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.85034978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56534131
PAW double counting = 5710.71665974 -5649.27641298
entropy T*S EENTRO = 0.02694047
eigenvalues EBANDS = -561.12571678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21523968 eV
energy without entropy = -90.24218014 energy(sigma->0) = -90.22421983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1657324E-02 (-0.4676696E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0472475 magnetization
Broyden mixing:
rms(total) = 0.31061E-02 rms(broyden)= 0.31036E-02
rms(prec ) = 0.43723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
6.1100 2.9043 2.5166 1.7727 1.0259 1.0259 1.1413 1.1413 1.0792 1.0046
0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.74866374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54934768
PAW double counting = 5706.68759248 -5645.24470926
entropy T*S EENTRO = 0.02702389
eigenvalues EBANDS = -561.21578640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21689700 eV
energy without entropy = -90.24392089 energy(sigma->0) = -90.22590497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6533356E-03 (-0.1265643E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0466083 magnetization
Broyden mixing:
rms(total) = 0.14411E-02 rms(broyden)= 0.14402E-02
rms(prec ) = 0.19922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
6.3784 3.0103 2.3267 1.9041 1.0599 1.0599 1.5418 1.1705 1.1705 1.2226
0.8908 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.91147317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55642086
PAW double counting = 5711.05066928 -5649.60967396
entropy T*S EENTRO = 0.02686863
eigenvalues EBANDS = -561.05866032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21755034 eV
energy without entropy = -90.24441897 energy(sigma->0) = -90.22650655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4188937E-03 (-0.9044449E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0466000 magnetization
Broyden mixing:
rms(total) = 0.88144E-03 rms(broyden)= 0.88059E-03
rms(prec ) = 0.11867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9633
7.1305 3.8567 2.5870 2.2265 1.5141 1.0444 1.0444 1.0825 1.0825 1.0665
1.0665 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.83716831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55205516
PAW double counting = 5710.85806687 -5649.41627983
entropy T*S EENTRO = 0.02672391
eigenvalues EBANDS = -561.12966538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21796923 eV
energy without entropy = -90.24469314 energy(sigma->0) = -90.22687720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8907117E-04 (-0.6097720E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0465973 magnetization
Broyden mixing:
rms(total) = 0.65677E-03 rms(broyden)= 0.65672E-03
rms(prec ) = 0.87073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
7.3288 4.0890 2.5245 2.4204 1.6517 1.2531 1.2531 1.0691 1.0691 1.0957
1.0957 0.9188 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.83491748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55181663
PAW double counting = 5711.13217990 -5649.69049963
entropy T*S EENTRO = 0.02672523
eigenvalues EBANDS = -561.13166130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21805830 eV
energy without entropy = -90.24478353 energy(sigma->0) = -90.22696671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7258778E-04 (-0.2008700E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0466756 magnetization
Broyden mixing:
rms(total) = 0.51257E-03 rms(broyden)= 0.51206E-03
rms(prec ) = 0.67075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.5942 4.3612 2.6896 2.5631 1.8911 1.1119 1.1119 0.9720 0.9720 1.1720
1.1720 1.1500 0.8866 0.8866 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.81496912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55089678
PAW double counting = 5710.68431102 -5649.24240483
entropy T*S EENTRO = 0.02675020
eigenvalues EBANDS = -561.15101329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21813089 eV
energy without entropy = -90.24488109 energy(sigma->0) = -90.22704762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2982392E-04 (-0.4261073E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0466287 magnetization
Broyden mixing:
rms(total) = 0.31295E-03 rms(broyden)= 0.31283E-03
rms(prec ) = 0.40707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.7544 4.5891 2.7821 2.6127 1.9601 1.5333 1.0577 1.0577 1.0298 1.0298
1.1458 1.1458 0.9328 0.9328 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.82362406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55170052
PAW double counting = 5710.94008754 -5649.49840174
entropy T*S EENTRO = 0.02670570
eigenvalues EBANDS = -561.14292702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21816071 eV
energy without entropy = -90.24486641 energy(sigma->0) = -90.22706261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9852343E-05 (-0.3256026E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0466287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.09314715
-Hartree energ DENC = -2957.82538324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55177335
PAW double counting = 5710.86391341 -5649.42226165
entropy T*S EENTRO = 0.02667073
eigenvalues EBANDS = -561.14118151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21817057 eV
energy without entropy = -90.24484129 energy(sigma->0) = -90.22706081
--------------------------------------------------------------------------------------------------------
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 -79.6298 2 -79.5415 3 -79.7400 4 -79.6939 5 -93.1622
6 -93.0735 7 -93.0289 8 -92.4873 9 -39.7125 10 -39.7257
11 -39.5715 12 -39.5778 13 -39.6040 14 -39.6215 15 -39.3761
16 -39.3126 17 -39.5337 18 -44.2094
E-fermi : -5.6982 XC(G=0): -2.6297 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3343 2.00000
2 -23.9824 2.00000
3 -23.6204 2.00000
4 -23.2856 2.00000
5 -14.0752 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.746 20.548 0.065 0.027 -0.011 -0.082 -0.034 0.014
-0.051 0.065 -10.247 0.012 -0.037 12.657 -0.016 0.049
-0.021 0.027 0.012 -10.243 0.060 -0.016 12.652 -0.080
0.009 -0.011 -0.037 0.060 -10.327 0.049 -0.080 12.764
0.064 -0.082 12.657 -0.016 0.049 -15.554 0.022 -0.067
0.027 -0.034 -0.016 12.652 -0.080 0.022 -15.546 0.107
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total augmentation occupancy for first ion, spin component: 1
2.996 0.564 0.176 0.074 -0.030 0.071 0.030 -0.012
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0.176 0.167 2.275 -0.024 0.071 0.289 -0.017 0.051
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0.030 0.014 -0.017 0.285 -0.083 -0.005 0.041 -0.023
-0.012 -0.005 0.051 -0.083 0.398 0.014 -0.023 0.073
------------------------ 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 -77.54091 1191.11842 -127.48646 -71.52061 -55.37433 -651.15198
Hartree 711.52217 1552.72001 693.57953 -52.13505 -39.23409 -467.76159
E(xc) -204.55695 -203.32894 -204.53079 -0.01442 -0.03146 -0.42057
Local -1228.97071 -3277.58452 -1162.76719 121.53997 95.21673 1105.91716
n-local 16.73156 15.83526 16.09770 -0.61559 -0.14780 0.36571
augment 8.13007 5.51330 8.20382 0.14880 -0.03049 0.48479
Kinetic 764.39123 705.34043 767.28609 3.19029 -0.85233 11.47071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7604910 -2.8529673 -2.0842382 0.5933981 -0.4537790 -1.0957582
in kB -4.4227961 -4.5709595 -3.3393193 0.9507289 -0.7270344 -1.7555990
external PRESSURE = -4.1110250 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.198E+03 0.636E+02 0.460E+02 -.219E+03 -.724E+02 -.349E+01 0.210E+02 0.879E+01 -.341E-03 -.113E-02 -.603E-05
-.498E+02 -.394E+02 0.139E+03 0.389E+02 0.360E+02 -.150E+03 0.108E+02 0.326E+01 0.109E+02 -.375E-03 0.105E-02 -.124E-03
0.320E+02 0.618E+02 -.152E+03 -.193E+02 -.646E+02 0.162E+03 -.128E+02 0.259E+01 -.978E+01 -.393E-03 0.129E-02 0.804E-03
0.633E+02 -.133E+03 0.287E+02 -.542E+02 0.112E+03 -.561E+02 -.912E+01 0.209E+02 0.275E+02 -.686E-03 0.299E-03 0.485E-03
0.118E+03 0.139E+03 -.107E+02 -.120E+03 -.141E+03 0.106E+02 0.229E+01 0.234E+01 0.117E+00 0.155E-03 0.424E-03 0.394E-03
-.168E+03 0.607E+02 0.321E+02 0.172E+03 -.615E+02 -.322E+02 -.357E+01 0.746E+00 0.467E-01 -.195E-03 -.515E-03 0.212E-03
0.101E+03 -.517E+02 -.154E+03 -.103E+03 0.537E+02 0.157E+03 0.159E+01 -.196E+01 -.244E+01 -.432E-04 0.489E-03 -.384E-05
-.439E+02 -.144E+03 0.533E+02 0.440E+02 0.149E+03 -.541E+02 -.124E+00 -.465E+01 0.629E+00 -.529E-03 0.830E-03 0.195E-04
0.101E+02 0.420E+02 -.288E+02 -.102E+02 -.445E+02 0.307E+02 0.110E-01 0.250E+01 -.194E+01 -.515E-04 -.139E-03 0.999E-04
0.452E+02 0.155E+02 0.268E+02 -.477E+02 -.155E+02 -.287E+02 0.246E+01 -.176E-01 0.197E+01 -.112E-03 0.472E-04 0.184E-04
-.330E+02 0.242E+02 0.365E+02 0.344E+02 -.255E+02 -.388E+02 -.145E+01 0.144E+01 0.241E+01 0.995E-04 -.133E-03 -.153E-03
-.447E+02 0.293E+01 -.288E+02 0.464E+02 -.254E+01 0.311E+02 -.194E+01 -.358E+00 -.235E+01 0.170E-03 0.394E-04 0.204E-03
0.498E+02 -.445E+01 -.175E+02 -.530E+02 0.429E+01 0.178E+02 0.316E+01 0.700E-01 -.243E+00 0.408E-04 0.796E-04 0.707E-04
-.914E+01 -.167E+02 -.482E+02 0.106E+02 0.176E+02 0.510E+02 -.146E+01 -.878E+00 -.272E+01 -.829E-04 0.667E-04 -.155E-04
0.259E+02 -.305E+02 0.262E+02 -.289E+02 0.316E+02 -.267E+02 0.298E+01 -.108E+01 0.264E+00 -.993E-04 0.708E-04 0.852E-04
-.232E+02 -.243E+02 0.343E+02 0.249E+02 0.253E+02 -.368E+02 -.154E+01 -.106E+01 0.247E+01 0.846E-05 0.126E-03 -.109E-03
-.300E+02 -.288E+02 -.240E+02 0.314E+02 0.299E+02 0.266E+02 -.125E+01 -.994E+00 -.264E+01 -.893E-04 0.108E-03 0.119E-03
0.123E+02 -.106E+03 -.903E+01 -.126E+02 0.115E+03 0.953E+01 0.175E+00 -.859E+01 -.358E+00 -.210E-04 -.421E-03 0.545E-04
-----------------------------------------------------------------------------------------------
0.132E+02 -.353E+02 -.326E+02 -.622E-13 0.270E-12 -.888E-13 -.132E+02 0.353E+02 0.326E+02 -.254E-02 0.258E-02 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68179 2.30076 4.79692 0.037443 0.189971 0.028451
5.31403 4.75843 3.85948 0.019731 -0.108565 0.041078
3.32088 3.73571 6.62983 -0.112115 -0.168513 0.032153
3.14778 6.20663 5.84272 -0.066231 -0.377383 0.045684
3.30086 2.39171 5.68736 0.098743 -0.018309 0.017571
5.90899 3.31191 4.34720 0.043113 -0.017212 -0.044531
2.72796 5.19380 7.07465 0.029677 0.071180 -0.045059
5.27029 6.41157 3.90345 0.009479 0.012937 -0.167235
3.28464 1.20938 6.58904 -0.049130 -0.041914 -0.012397
2.12931 2.40284 4.76287 0.020310 0.027701 0.056375
6.59653 2.63697 3.20714 -0.053683 0.088817 0.047828
6.85656 3.49509 5.50005 -0.159343 0.030060 -0.116896
1.24703 5.15068 7.19875 -0.058908 -0.088791 0.076602
3.39015 5.60184 8.33596 -0.008839 -0.017079 0.148078
3.89295 6.93809 3.76462 0.032372 0.000424 -0.214138
6.03005 6.91691 2.72685 0.223218 -0.006187 -0.010983
5.88266 6.89847 5.17300 0.076656 0.054601 -0.021043
3.11840 7.16441 5.91072 -0.082493 0.368260 0.138461
-----------------------------------------------------------------------------------
total drift: 0.006541 -0.000645 -0.015593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2181705659 eV
energy without entropy= -90.2448412942 energy(sigma->0) = -90.22706081
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.005 4.208
2 1.232 2.975 0.005 4.211
3 1.233 2.982 0.005 4.220
4 1.243 2.965 0.010 4.218
5 0.672 0.955 0.305 1.932
6 0.669 0.949 0.303 1.921
7 0.674 0.968 0.306 1.947
8 0.687 0.975 0.204 1.866
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
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): 159.893
User time (sec): 159.085
System time (sec): 0.808
Elapsed time (sec): 160.194
Maximum memory used (kb): 890752.
Average memory used (kb): N/A
Minor page faults: 172443
Major page faults: 0
Voluntary context switches: 4309