iterations/neb0_image08_iter163_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:05:34
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.586 0.459 0.410- 6 1.65 8 1.65
3 0.316 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.570 0.539- 8 1.64 7 1.65
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.512 0.600 0.450- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.330 0.096 0.658- 5 1.48
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.329- 6 1.49
12 0.708 0.292 0.564- 6 1.49
13 0.157 0.549 0.660- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.319 0.891 0.462- 18 0.75
16 0.466 0.669 0.326- 8 1.49
17 0.607 0.683 0.529- 8 1.49
18 0.274 0.832 0.454- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470879770 0.228460140 0.492839920
0.586351890 0.458835270 0.410089000
0.316057500 0.348086490 0.680051080
0.376921800 0.570312780 0.539457460
0.330196300 0.220355270 0.576883200
0.611550660 0.300986870 0.449813030
0.300979140 0.512133720 0.673280330
0.511501340 0.599929380 0.450402560
0.329632680 0.096213500 0.658258420
0.218238350 0.222873300 0.478680320
0.662813530 0.230408440 0.329465050
0.707762730 0.292182810 0.563891510
0.157129450 0.548546400 0.660114670
0.363958920 0.568357360 0.796318840
0.318697460 0.891313230 0.462106990
0.466312180 0.668949410 0.326431740
0.607271370 0.683031740 0.529362710
0.273831170 0.831541770 0.453610960
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)
0.47087977 0.22846014 0.49283992
0.58635189 0.45883527 0.41008900
0.31605750 0.34808649 0.68005108
0.37692180 0.57031278 0.53945746
0.33019630 0.22035527 0.57688320
0.61155066 0.30098687 0.44981303
0.30097914 0.51213372 0.67328033
0.51150134 0.59992938 0.45040256
0.32963268 0.09621350 0.65825842
0.21823835 0.22287330 0.47868032
0.66281353 0.23040844 0.32946505
0.70776273 0.29218281 0.56389151
0.15712945 0.54854640 0.66011467
0.36395892 0.56835736 0.79631884
0.31869746 0.89131323 0.46210699
0.46631218 0.66894941 0.32643174
0.60727137 0.68303174 0.52936271
0.27383117 0.83154177 0.45361096
position of ions in cartesian coordinates (Angst):
4.70879770 2.28460140 4.92839920
5.86351890 4.58835270 4.10089000
3.16057500 3.48086490 6.80051080
3.76921800 5.70312780 5.39457460
3.30196300 2.20355270 5.76883200
6.11550660 3.00986870 4.49813030
3.00979140 5.12133720 6.73280330
5.11501340 5.99929380 4.50402560
3.29632680 0.96213500 6.58258420
2.18238350 2.22873300 4.78680320
6.62813530 2.30408440 3.29465050
7.07762730 2.92182810 5.63891510
1.57129450 5.48546400 6.60114670
3.63958920 5.68357360 7.96318840
3.18697460 8.91313230 4.62106990
4.66312180 6.68949410 3.26431740
6.07271370 6.83031740 5.29362710
2.73831170 8.31541770 4.53610960
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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) : 0.3736999E+03 (-0.1427699E+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 = 1071.43827290
-Hartree energ DENC = -2863.44951352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03545655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00747509
eigenvalues EBANDS = -267.05661273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.69989628 eV
energy without entropy = 373.69242119 energy(sigma->0) = 373.69740459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3700124E+03 (-0.3579082E+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 = 1071.43827290
-Hartree energ DENC = -2863.44951352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03545655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147038
eigenvalues EBANDS = -637.06296132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68754298 eV
energy without entropy = 3.68607260 energy(sigma->0) = 3.68705285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003281E+03 (-0.1000217E+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 = 1071.43827290
-Hartree energ DENC = -2863.44951352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03545655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01468336
eigenvalues EBANDS = -737.40424039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64052311 eV
energy without entropy = -96.65520647 energy(sigma->0) = -96.64541756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4577050E+01 (-0.4563193E+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 = 1071.43827290
-Hartree energ DENC = -2863.44951352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03545655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801943
eigenvalues EBANDS = -741.98462669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21757334 eV
energy without entropy = -101.23559277 energy(sigma->0) = -101.22357981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9024662E-01 (-0.9019034E-01)
number of electron 50.0000155 magnetization
augmentation part 2.7026499 magnetization
Broyden mixing:
rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -2863.44951352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03545655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766784
eigenvalues EBANDS = -742.07452172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30781995 eV
energy without entropy = -101.32548780 energy(sigma->0) = -101.31370924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8668025E+01 (-0.3102952E+01)
number of electron 50.0000133 magnetization
augmentation part 2.1336830 magnetization
Broyden mixing:
rms(total) = 0.11850E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -2965.47427359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86814653
PAW double counting = 3150.73042166 -3089.12081794
entropy T*S EENTRO = 0.02091844
eigenvalues EBANDS = -636.73761433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63979514 eV
energy without entropy = -92.66071358 energy(sigma->0) = -92.64676795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8567880E+00 (-0.1741462E+00)
number of electron 50.0000132 magnetization
augmentation part 2.0473177 magnetization
Broyden mixing:
rms(total) = 0.47867E+00 rms(broyden)= 0.47861E+00
rms(prec ) = 0.58222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1185 1.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -2991.89485759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04264038
PAW double counting = 4853.90662786 -4792.42131648
entropy T*S EENTRO = 0.01778837
eigenvalues EBANDS = -611.50731382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78300719 eV
energy without entropy = -91.80079556 energy(sigma->0) = -91.78893664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3736473E+00 (-0.5393917E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0665147 magnetization
Broyden mixing:
rms(total) = 0.16252E+00 rms(broyden)= 0.16251E+00
rms(prec ) = 0.22137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1954 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3007.39440888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33593053
PAW double counting = 5613.52097214 -5552.04621323
entropy T*S EENTRO = 0.01528785
eigenvalues EBANDS = -596.91435238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40935987 eV
energy without entropy = -91.42464772 energy(sigma->0) = -91.41445582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8130628E-01 (-0.1309735E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0684581 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.42023E-01
rms(prec ) = 0.84461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.4383 1.0958 1.0958 1.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3023.11948421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34077464
PAW double counting = 5914.66597155 -5853.24459573
entropy T*S EENTRO = 0.01512670
eigenvalues EBANDS = -582.05927064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32805359 eV
energy without entropy = -91.34318029 energy(sigma->0) = -91.33309582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8157824E-02 (-0.4357934E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0581781 magnetization
Broyden mixing:
rms(total) = 0.29616E-01 rms(broyden)= 0.29604E-01
rms(prec ) = 0.52114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.4964 2.4964 0.9560 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3032.92455002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72644588
PAW double counting = 5925.93426728 -5864.52740526
entropy T*S EENTRO = 0.01565841
eigenvalues EBANDS = -572.61773615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31989577 eV
energy without entropy = -91.33555418 energy(sigma->0) = -91.32511524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4659908E-02 (-0.1246227E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0650499 magnetization
Broyden mixing:
rms(total) = 0.14040E-01 rms(broyden)= 0.14032E-01
rms(prec ) = 0.29121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
2.8023 1.9408 1.9408 0.9550 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3034.16064182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63560970
PAW double counting = 5845.37491168 -5783.92183846
entropy T*S EENTRO = 0.01560719
eigenvalues EBANDS = -571.34162806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32455567 eV
energy without entropy = -91.34016286 energy(sigma->0) = -91.32975807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2950741E-02 (-0.2696123E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0652633 magnetization
Broyden mixing:
rms(total) = 0.10262E-01 rms(broyden)= 0.10261E-01
rms(prec ) = 0.18655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
3.5039 2.4798 2.0849 1.1527 1.1527 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3037.03515038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73543885
PAW double counting = 5865.46908431 -5804.01407955
entropy T*S EENTRO = 0.01556507
eigenvalues EBANDS = -568.57178880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32750641 eV
energy without entropy = -91.34307149 energy(sigma->0) = -91.33269477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3361576E-02 (-0.1353840E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0633205 magnetization
Broyden mixing:
rms(total) = 0.44298E-02 rms(broyden)= 0.44272E-02
rms(prec ) = 0.90454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
3.9957 2.4608 2.2077 0.9439 1.2047 1.2047 1.1901 1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3038.62589975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75063103
PAW double counting = 5864.19229669 -5802.73724362
entropy T*S EENTRO = 0.01563837
eigenvalues EBANDS = -566.99971481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33086799 eV
energy without entropy = -91.34650636 energy(sigma->0) = -91.33608078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3258573E-02 (-0.7131836E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0632240 magnetization
Broyden mixing:
rms(total) = 0.33975E-02 rms(broyden)= 0.33952E-02
rms(prec ) = 0.57666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
5.3817 2.6737 2.2814 1.4810 0.9282 1.0996 1.0996 1.0628 1.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.15121409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75110901
PAW double counting = 5868.07020929 -5806.61568636
entropy T*S EENTRO = 0.01571058
eigenvalues EBANDS = -566.47767909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33412656 eV
energy without entropy = -91.34983714 energy(sigma->0) = -91.33936342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1302617E-02 (-0.2022695E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0624669 magnetization
Broyden mixing:
rms(total) = 0.33876E-02 rms(broyden)= 0.33869E-02
rms(prec ) = 0.48425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
5.8551 2.7219 2.2398 1.9399 0.9544 0.9544 1.1283 1.1283 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.41985720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75868906
PAW double counting = 5871.62267425 -5810.17053412
entropy T*S EENTRO = 0.01569923
eigenvalues EBANDS = -566.21552449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33542918 eV
energy without entropy = -91.35112841 energy(sigma->0) = -91.34066226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1270800E-02 (-0.2775706E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0632619 magnetization
Broyden mixing:
rms(total) = 0.14446E-02 rms(broyden)= 0.14422E-02
rms(prec ) = 0.23471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
6.8400 3.2119 2.5506 1.9445 1.2887 1.1661 1.1661 0.9533 0.9533 1.0076
1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.33295544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74792558
PAW double counting = 5866.34068750 -5804.88638236
entropy T*S EENTRO = 0.01565533
eigenvalues EBANDS = -566.29505469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33669998 eV
energy without entropy = -91.35235531 energy(sigma->0) = -91.34191842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5409836E-03 (-0.5538334E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0634143 magnetization
Broyden mixing:
rms(total) = 0.13748E-02 rms(broyden)= 0.13747E-02
rms(prec ) = 0.18119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
7.0102 3.3840 2.5604 2.1458 1.6470 1.0339 1.0339 1.1414 1.1414 0.9533
0.9533 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.31367366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74643207
PAW double counting = 5866.69847511 -5805.24405635
entropy T*S EENTRO = 0.01566135
eigenvalues EBANDS = -566.31350357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33724096 eV
energy without entropy = -91.35290232 energy(sigma->0) = -91.34246141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2344719E-03 (-0.4687329E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0634518 magnetization
Broyden mixing:
rms(total) = 0.10410E-02 rms(broyden)= 0.10405E-02
rms(prec ) = 0.13099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.1572 3.8035 2.4983 2.4983 1.7489 1.0018 1.0018 1.1620 1.1620 1.0660
1.0660 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.27207296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74415718
PAW double counting = 5865.80391841 -5804.34912305
entropy T*S EENTRO = 0.01567744
eigenvalues EBANDS = -566.35345654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33747544 eV
energy without entropy = -91.35315287 energy(sigma->0) = -91.34270125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9236329E-04 (-0.1373665E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0632493 magnetization
Broyden mixing:
rms(total) = 0.52308E-03 rms(broyden)= 0.52288E-03
rms(prec ) = 0.67091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0184
7.5804 4.3114 2.7329 2.3872 1.8685 0.9922 0.9922 1.1832 1.1832 1.0670
1.0670 0.9649 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.28764169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74527389
PAW double counting = 5866.55966656 -5805.10530873
entropy T*S EENTRO = 0.01567929
eigenvalues EBANDS = -566.33866121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33756780 eV
energy without entropy = -91.35324709 energy(sigma->0) = -91.34279423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2803131E-04 (-0.5371658E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0631435 magnetization
Broyden mixing:
rms(total) = 0.30625E-03 rms(broyden)= 0.30610E-03
rms(prec ) = 0.40811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0309
7.6863 4.6115 2.5951 2.5951 1.9992 1.0341 1.0341 1.2239 1.2239 1.3511
1.1425 1.1425 0.9337 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.29826216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74610888
PAW double counting = 5867.01713181 -5805.56291242
entropy T*S EENTRO = 0.01567629
eigenvalues EBANDS = -566.32876233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33759583 eV
energy without entropy = -91.35327212 energy(sigma->0) = -91.34282126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2290809E-04 (-0.4846403E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0631632 magnetization
Broyden mixing:
rms(total) = 0.15247E-03 rms(broyden)= 0.15219E-03
rms(prec ) = 0.20601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.9314 4.8122 2.7333 2.7333 2.0066 1.9145 1.0340 1.0340 1.1678 1.1678
1.1115 1.1115 0.9398 0.9398 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.29068818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74582797
PAW double counting = 5866.82550713 -5805.37125430
entropy T*S EENTRO = 0.01567045
eigenvalues EBANDS = -566.33610590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33761874 eV
energy without entropy = -91.35328919 energy(sigma->0) = -91.34284222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5734153E-05 (-0.1562466E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0631632 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.43827290
-Hartree energ DENC = -3039.28990030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74575308
PAW double counting = 5866.81181529 -5805.35755629
entropy T*S EENTRO = 0.01567105
eigenvalues EBANDS = -566.33683140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33762447 eV
energy without entropy = -91.35329552 energy(sigma->0) = -91.34284816
--------------------------------------------------------------------------------------------------------
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 -79.6981 2 -79.6870 3 -79.6971 4 -79.7476 5 -93.1416
6 -93.1530 7 -93.1909 8 -93.1669 9 -39.7151 10 -39.6430
11 -39.6559 12 -39.6402 13 -39.7025 14 -39.7265 15 -40.4346
16 -39.6702 17 -39.6585 18 -40.4399
E-fermi : -5.7193 XC(G=0): -2.6042 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3113 2.00000
2 -23.7793 2.00000
3 -23.7730 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.031 -0.020 -0.000 0.039 0.026 0.000
-16.766 20.573 0.039 0.026 0.000 -0.050 -0.033 -0.000
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total augmentation occupancy for first ion, spin component: 1
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0.109 0.100 2.256 -0.029 0.076 0.271 -0.017 0.053
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-0.000 -0.000 0.053 -0.084 0.427 0.015 -0.024 0.082
------------------------ 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 215.85588 1167.98150 -312.40117 -21.16888 -48.02037 -728.55877
Hartree 891.58019 1632.28232 515.42730 -26.08845 -34.90556 -474.13387
E(xc) -204.39805 -203.92138 -204.76988 0.10725 -0.01769 -0.61589
Local -1683.33087 -3359.19275 -793.75740 51.65764 82.28783 1179.09918
n-local 14.55497 14.18898 14.97280 -0.73694 -0.01712 1.03372
augment 7.59171 7.03089 8.00028 -0.02966 0.03652 0.74574
Kinetic 747.29151 730.81820 761.64997 -3.69176 0.75256 21.99592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3215925 -3.2791864 -3.3450452 0.0491941 0.1161678 -0.4339743
in kB -5.3217802 -5.2538381 -5.3593556 0.0788177 0.1861215 -0.6953038
external PRESSURE = -5.3116580 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.177E+03 0.638E+02 0.295E+02 -.190E+03 -.721E+02 0.436E-01 0.126E+02 0.835E+01 0.150E-03 -.513E-04 0.105E-03
-.154E+03 -.512E+02 0.146E+03 0.163E+03 0.543E+02 -.162E+03 -.938E+01 -.310E+01 0.157E+02 0.275E-03 0.223E-03 -.488E-03
0.910E+02 0.645E+02 -.196E+03 -.906E+02 -.715E+02 0.217E+03 -.426E+00 0.709E+01 -.211E+02 -.183E-03 0.122E-04 0.439E-03
0.893E+02 -.146E+03 0.214E+02 -.101E+03 0.152E+03 -.302E+02 0.120E+02 -.570E+01 0.898E+01 -.129E-03 0.324E-03 -.151E-05
0.114E+03 0.143E+03 -.780E+01 -.116E+03 -.145E+03 0.737E+01 0.262E+01 0.222E+01 0.379E+00 -.728E-03 0.379E-04 0.627E-03
-.165E+03 0.866E+02 0.356E+02 0.168E+03 -.884E+02 -.356E+02 -.302E+01 0.185E+01 -.416E-01 0.606E-03 0.925E-03 -.388E-03
0.102E+03 -.972E+02 -.133E+03 -.103E+03 0.989E+02 0.135E+03 0.159E+01 -.169E+01 -.206E+01 0.111E-03 -.202E-04 -.250E-04
-.671E+02 -.158E+03 0.648E+02 0.681E+02 0.161E+03 -.654E+02 -.892E+00 -.319E+01 0.523E+00 0.662E-04 -.446E-03 -.761E-04
0.980E+01 0.424E+02 -.276E+02 -.980E+01 -.451E+02 0.294E+02 0.159E-01 0.269E+01 -.177E+01 -.437E-04 -.601E-04 0.575E-04
0.445E+02 0.147E+02 0.290E+02 -.469E+02 -.147E+02 -.311E+02 0.237E+01 -.481E-01 0.209E+01 -.612E-04 -.630E-05 0.235E-04
-.284E+02 0.269E+02 0.393E+02 0.295E+02 -.284E+02 -.419E+02 -.110E+01 0.153E+01 0.260E+01 0.390E-04 0.121E-04 -.644E-04
-.436E+02 0.118E+02 -.293E+02 0.456E+02 -.119E+02 0.317E+02 -.202E+01 0.199E+00 -.238E+01 0.510E-04 0.441E-04 0.279E-04
0.499E+02 -.186E+02 -.922E+01 -.529E+02 0.194E+02 0.898E+01 0.307E+01 -.774E+00 0.294E+00 0.935E-05 -.551E-06 0.443E-04
-.803E+01 -.242E+02 -.482E+02 0.931E+01 0.253E+02 0.507E+02 -.134E+01 -.119E+01 -.261E+01 0.591E-05 0.237E-04 0.291E-04
-.266E+01 -.184E+02 0.457E+01 0.562E+01 0.224E+02 -.402E+01 -.299E+01 -.399E+01 -.563E+00 0.106E-04 -.382E-04 0.224E-04
0.576E+01 -.304E+02 0.441E+02 -.664E+01 0.318E+02 -.467E+02 0.991E+00 -.149E+01 0.265E+01 0.246E-04 0.631E-05 -.219E-04
-.358E+02 -.361E+02 -.172E+02 0.378E+02 0.378E+02 0.188E+02 -.202E+01 -.174E+01 -.165E+01 -.375E-04 -.885E-05 -.769E-05
0.255E+02 0.459E+01 0.101E+02 -.285E+02 -.855E+01 -.107E+02 0.301E+01 0.401E+01 0.571E+00 0.623E-04 0.218E-04 0.323E-04
-----------------------------------------------------------------------------------------------
-.247E+01 -.925E+01 -.100E+02 0.462E-13 -.924E-13 -.604E-13 0.250E+01 0.927E+01 0.100E+02 0.228E-03 0.998E-03 0.335E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70880 2.28460 4.92840 -0.019907 -0.072984 0.033376
5.86352 4.58835 4.10089 -0.009636 0.002968 0.039336
3.16057 3.48086 6.80051 -0.006917 0.066766 0.013911
3.76922 5.70313 5.39457 -0.065340 -0.001816 0.129911
3.30196 2.20355 5.76883 0.027645 0.042744 -0.045724
6.11551 3.00987 4.49813 -0.012857 0.022251 -0.046720
3.00979 5.12134 6.73280 0.032648 0.008634 -0.066053
5.11501 5.99929 4.50403 0.082125 -0.040408 -0.033263
3.29633 0.96213 6.58258 0.012832 0.004336 0.020298
2.18238 2.22873 4.78680 -0.010069 -0.017660 0.003959
6.62814 2.30408 3.29465 0.006876 0.054463 0.015833
7.07763 2.92183 5.63892 -0.054167 0.052599 -0.055438
1.57129 5.48546 6.60115 0.048232 -0.007974 0.051841
3.63959 5.68357 7.96319 -0.060753 -0.038191 -0.059904
3.18697 8.91313 4.62107 -0.037456 -0.007583 -0.007000
4.66312 6.68949 3.26432 0.106066 -0.088716 0.030824
6.07271 6.83032 5.29363 -0.055708 -0.024245 -0.030627
2.73831 8.31542 4.53611 0.016385 0.044818 0.005440
-----------------------------------------------------------------------------------
total drift: 0.031807 0.015462 -0.001420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3376244727 eV
energy without entropy= -91.3532955215 energy(sigma->0) = -91.34284816
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.235 2.971 0.005 4.212
3 1.239 2.966 0.005 4.210
4 1.234 2.979 0.005 4.217
5 0.672 0.956 0.306 1.934
6 0.670 0.952 0.306 1.928
7 0.673 0.952 0.302 1.927
8 0.671 0.951 0.305 1.928
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.889
User time (sec): 158.093
System time (sec): 0.796
Elapsed time (sec): 159.184
Maximum memory used (kb): 891868.
Average memory used (kb): N/A
Minor page faults: 104543
Major page faults: 0
Voluntary context switches: 4634