./iterations/neb0_image08_iter158_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 03:51:29
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 0.229 0.493- 5 1.64 6 1.64
2 0.586 0.459 0.410- 6 1.65 8 1.65
3 0.317 0.348 0.680- 7 1.64 5 1.65
4 0.377 0.571 0.540- 8 1.64 7 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.611 0.302 0.450- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.511 0.600 0.451- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.329 0.096 0.658- 5 1.48
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.707 0.293 0.564- 6 1.50
13 0.157 0.549 0.659- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.319 0.890 0.462- 18 0.75
16 0.465 0.670 0.327- 8 1.49
17 0.607 0.683 0.530- 8 1.49
18 0.274 0.830 0.453- 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)
0.470618340 0.228526510 0.493331630
0.586125250 0.459409500 0.409804130
0.317090290 0.348433630 0.679790470
0.377264930 0.570904650 0.539990680
0.329961640 0.220154970 0.576862310
0.611254050 0.301542140 0.449599150
0.301318750 0.511995410 0.673322300
0.511102440 0.600384660 0.450787130
0.329180740 0.095563690 0.657654470
0.218361660 0.223203190 0.478814490
0.662846460 0.230072590 0.329814680
0.707451250 0.292505650 0.563720550
0.157285750 0.548613490 0.659332780
0.364436600 0.568400060 0.796434060
0.319261520 0.889630130 0.461625020
0.464839480 0.670215070 0.327489960
0.607385930 0.682513020 0.529854690
0.274301170 0.830449540 0.452829320
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)
0.47061834 0.22852651 0.49333163
0.58612525 0.45940950 0.40980413
0.31709029 0.34843363 0.67979047
0.37726493 0.57090465 0.53999068
0.32996164 0.22015497 0.57686231
0.61125405 0.30154214 0.44959915
0.30131875 0.51199541 0.67332230
0.51110244 0.60038466 0.45078713
0.32918074 0.09556369 0.65765447
0.21836166 0.22320319 0.47881449
0.66284646 0.23007259 0.32981468
0.70745125 0.29250565 0.56372055
0.15728575 0.54861349 0.65933278
0.36443660 0.56840006 0.79643406
0.31926152 0.88963013 0.46162502
0.46483948 0.67021507 0.32748996
0.60738593 0.68251302 0.52985469
0.27430117 0.83044954 0.45282932
position of ions in cartesian coordinates (Angst):
4.70618340 2.28526510 4.93331630
5.86125250 4.59409500 4.09804130
3.17090290 3.48433630 6.79790470
3.77264930 5.70904650 5.39990680
3.29961640 2.20154970 5.76862310
6.11254050 3.01542140 4.49599150
3.01318750 5.11995410 6.73322300
5.11102440 6.00384660 4.50787130
3.29180740 0.95563690 6.57654470
2.18361660 2.23203190 4.78814490
6.62846460 2.30072590 3.29814680
7.07451250 2.92505650 5.63720550
1.57285750 5.48613490 6.59332780
3.64436600 5.68400060 7.96434060
3.19261520 8.89630130 4.61625020
4.64839480 6.70215070 3.27489960
6.07385930 6.82513020 5.29854690
2.74301170 8.30449540 4.52829320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4059 (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) : 0.3739687E+03 (-0.1427841E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2865.79313422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05338512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00684371
eigenvalues EBANDS = -267.16425804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.96871644 eV
energy without entropy = 373.96187273 energy(sigma->0) = 373.96643520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3702499E+03 (-0.3581589E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2865.79313422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05338512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146261
eigenvalues EBANDS = -637.40874916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71884422 eV
energy without entropy = 3.71738162 energy(sigma->0) = 3.71835669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003712E+03 (-0.1000643E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2865.79313422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05338512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01466840
eigenvalues EBANDS = -737.79312247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65232330 eV
energy without entropy = -96.66699170 energy(sigma->0) = -96.65721277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4575992E+01 (-0.4562318E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2865.79313422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05338512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01804369
eigenvalues EBANDS = -742.37248986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22831540 eV
energy without entropy = -101.24635909 energy(sigma->0) = -101.23432996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9017820E-01 (-0.9012175E-01)
number of electron 50.0000195 magnetization
augmentation part 2.7040089 magnetization
Broyden mixing:
rms(total) = 0.22694E+01 rms(broyden)= 0.22685E+01
rms(prec ) = 0.27729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2865.79313422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05338512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01769879
eigenvalues EBANDS = -742.46232316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31849360 eV
energy without entropy = -101.33619238 energy(sigma->0) = -101.32439319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8682141E+01 (-0.3104415E+01)
number of electron 50.0000167 magnetization
augmentation part 2.1352092 magnetization
Broyden mixing:
rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01
rms(prec ) = 0.13183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2967.91051914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88980216
PAW double counting = 3154.13021926 -3092.52319018
entropy T*S EENTRO = 0.02047460
eigenvalues EBANDS = -637.01935252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63635274 eV
energy without entropy = -92.65682734 energy(sigma->0) = -92.64317761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8590650E+00 (-0.1751281E+00)
number of electron 50.0000165 magnetization
augmentation part 2.0486129 magnetization
Broyden mixing:
rms(total) = 0.47875E+00 rms(broyden)= 0.47868E+00
rms(prec ) = 0.58224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1185 1.4340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -2994.46265190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07142093
PAW double counting = 4862.66243268 -4801.18155850
entropy T*S EENTRO = 0.01758646
eigenvalues EBANDS = -611.66073047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77728772 eV
energy without entropy = -91.79487418 energy(sigma->0) = -91.78314988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3741104E+00 (-0.5372327E-01)
number of electron 50.0000166 magnetization
augmentation part 2.0677874 magnetization
Broyden mixing:
rms(total) = 0.16259E+00 rms(broyden)= 0.16257E+00
rms(prec ) = 0.22143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1972 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3009.96719582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36456010
PAW double counting = 5623.84337274 -5562.37382034
entropy T*S EENTRO = 0.01516441
eigenvalues EBANDS = -597.06147155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40317737 eV
energy without entropy = -91.41834178 energy(sigma->0) = -91.40823217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8131933E-01 (-0.1320387E-01)
number of electron 50.0000166 magnetization
augmentation part 2.0698138 magnetization
Broyden mixing:
rms(total) = 0.42086E-01 rms(broyden)= 0.42065E-01
rms(prec ) = 0.84504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5823
2.4378 1.0964 1.0964 1.6986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3025.69120757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36973261
PAW double counting = 5927.66040718 -5866.24416967
entropy T*S EENTRO = 0.01494346
eigenvalues EBANDS = -582.20777714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32185804 eV
energy without entropy = -91.33680150 energy(sigma->0) = -91.32683919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8056744E-02 (-0.4400604E-02)
number of electron 50.0000165 magnetization
augmentation part 2.0594330 magnetization
Broyden mixing:
rms(total) = 0.29704E-01 rms(broyden)= 0.29692E-01
rms(prec ) = 0.52165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
2.4834 2.4834 0.9548 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3035.51720346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75512435
PAW double counting = 5938.67453955 -5877.27293631
entropy T*S EENTRO = 0.01544541
eigenvalues EBANDS = -572.74498391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31380129 eV
energy without entropy = -91.32924670 energy(sigma->0) = -91.31894976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4498889E-02 (-0.1215348E-02)
number of electron 50.0000165 magnetization
augmentation part 2.0661604 magnetization
Broyden mixing:
rms(total) = 0.13414E-01 rms(broyden)= 0.13406E-01
rms(prec ) = 0.28947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.8056 1.9186 1.9186 0.9571 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3036.70391998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66641395
PAW double counting = 5860.73218800 -5799.28480242
entropy T*S EENTRO = 0.01539464
eigenvalues EBANDS = -571.51978745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31830018 eV
energy without entropy = -91.33369482 energy(sigma->0) = -91.32343173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3008682E-02 (-0.2737842E-03)
number of electron 50.0000165 magnetization
augmentation part 2.0665765 magnetization
Broyden mixing:
rms(total) = 0.10428E-01 rms(broyden)= 0.10427E-01
rms(prec ) = 0.18831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
3.4787 2.5152 2.0291 1.1501 1.1501 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3039.59989250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76355140
PAW double counting = 5877.87960441 -5816.42956743
entropy T*S EENTRO = 0.01532220
eigenvalues EBANDS = -568.72654002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32130886 eV
energy without entropy = -91.33663106 energy(sigma->0) = -91.32641626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3385951E-02 (-0.1244868E-03)
number of electron 50.0000165 magnetization
augmentation part 2.0648208 magnetization
Broyden mixing:
rms(total) = 0.45035E-02 rms(broyden)= 0.45014E-02
rms(prec ) = 0.91107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
4.1091 2.5249 2.1317 0.9408 1.2633 1.1328 1.1887 1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.15475412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77598842
PAW double counting = 5875.83326600 -5814.38291006
entropy T*S EENTRO = 0.01538897
eigenvalues EBANDS = -567.18788710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32469481 eV
energy without entropy = -91.34008378 energy(sigma->0) = -91.32982447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3210179E-02 (-0.6955182E-04)
number of electron 50.0000165 magnetization
augmentation part 2.0643097 magnetization
Broyden mixing:
rms(total) = 0.33885E-02 rms(broyden)= 0.33861E-02
rms(prec ) = 0.57415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
5.3750 2.6658 2.3045 1.4425 0.9245 1.1036 1.1036 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.77330709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78192045
PAW double counting = 5881.76527632 -5820.31633616
entropy T*S EENTRO = 0.01548018
eigenvalues EBANDS = -566.57715178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32790499 eV
energy without entropy = -91.34338518 energy(sigma->0) = -91.33306505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1399277E-02 (-0.1925018E-04)
number of electron 50.0000165 magnetization
augmentation part 2.0635611 magnetization
Broyden mixing:
rms(total) = 0.37101E-02 rms(broyden)= 0.37095E-02
rms(prec ) = 0.51443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
5.8317 2.6982 2.3469 1.8543 0.9543 0.9543 1.1079 1.1079 1.1322 1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3042.02975356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78892847
PAW double counting = 5884.92758460 -5823.48070250
entropy T*S EENTRO = 0.01545213
eigenvalues EBANDS = -566.32702651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32930427 eV
energy without entropy = -91.34475640 energy(sigma->0) = -91.33445498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1316019E-02 (-0.3198190E-04)
number of electron 50.0000165 magnetization
augmentation part 2.0646492 magnetization
Broyden mixing:
rms(total) = 0.15392E-02 rms(broyden)= 0.15366E-02
rms(prec ) = 0.24009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
6.8136 3.1746 2.5336 1.9739 1.1611 1.1611 1.2267 0.9504 0.9504 1.0037
1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.90595344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77597195
PAW double counting = 5878.51642681 -5817.06689303
entropy T*S EENTRO = 0.01540083
eigenvalues EBANDS = -566.44178649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33062029 eV
energy without entropy = -91.34602112 energy(sigma->0) = -91.33575390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4633759E-03 (-0.4826651E-05)
number of electron 50.0000165 magnetization
augmentation part 2.0648161 magnetization
Broyden mixing:
rms(total) = 0.14642E-02 rms(broyden)= 0.14639E-02
rms(prec ) = 0.19168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
6.9537 3.3026 2.5447 2.2525 1.4895 1.0614 1.0614 1.1177 1.1177 0.9200
0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.88696102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77425453
PAW double counting = 5878.69805451 -5817.24848424
entropy T*S EENTRO = 0.01541856
eigenvalues EBANDS = -566.45957908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33108367 eV
energy without entropy = -91.34650222 energy(sigma->0) = -91.33622318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2610335E-03 (-0.5958394E-05)
number of electron 50.0000165 magnetization
augmentation part 2.0648132 magnetization
Broyden mixing:
rms(total) = 0.12417E-02 rms(broyden)= 0.12410E-02
rms(prec ) = 0.15474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0051
7.2625 3.8730 2.4727 2.4727 1.7678 0.9950 0.9950 1.1498 1.1498 0.9333
0.9333 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.85119247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77224578
PAW double counting = 5878.42747083 -5816.97773861
entropy T*S EENTRO = 0.01544118
eigenvalues EBANDS = -566.49378450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33134470 eV
energy without entropy = -91.34678588 energy(sigma->0) = -91.33649176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7615924E-04 (-0.1523879E-05)
number of electron 50.0000165 magnetization
augmentation part 2.0645440 magnetization
Broyden mixing:
rms(total) = 0.49857E-03 rms(broyden)= 0.49826E-03
rms(prec ) = 0.65187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
7.5465 4.2689 2.6980 2.3606 1.8523 0.9886 0.9886 1.1612 1.1612 1.0408
1.0408 0.9528 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.87796626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77428050
PAW double counting = 5879.65997210 -5818.21089867
entropy T*S EENTRO = 0.01543398
eigenvalues EBANDS = -566.46845559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33142086 eV
energy without entropy = -91.34685483 energy(sigma->0) = -91.33656552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2869291E-04 (-0.6604883E-06)
number of electron 50.0000165 magnetization
augmentation part 2.0644623 magnetization
Broyden mixing:
rms(total) = 0.20388E-03 rms(broyden)= 0.20348E-03
rms(prec ) = 0.30128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
7.7576 4.4823 2.5870 2.5870 1.8816 1.4726 1.0009 1.0009 1.1236 1.1236
1.1012 1.1012 0.9146 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.88271530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77470868
PAW double counting = 5879.87332344 -5818.42430878
entropy T*S EENTRO = 0.01542981
eigenvalues EBANDS = -566.46410050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33144955 eV
energy without entropy = -91.34687936 energy(sigma->0) = -91.33659282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2707481E-04 (-0.4744493E-06)
number of electron 50.0000165 magnetization
augmentation part 2.0644799 magnetization
Broyden mixing:
rms(total) = 0.19328E-03 rms(broyden)= 0.19310E-03
rms(prec ) = 0.25851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
7.9477 4.8077 2.8625 2.6750 2.1234 1.8020 1.0116 1.0116 1.1330 1.1330
0.9259 0.9259 1.0257 1.0257 0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.87389359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77435022
PAW double counting = 5879.75866077 -5818.30960119
entropy T*S EENTRO = 0.01542437
eigenvalues EBANDS = -566.47263029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33147663 eV
energy without entropy = -91.34690099 energy(sigma->0) = -91.33661808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7776171E-05 (-0.1508553E-06)
number of electron 50.0000165 magnetization
augmentation part 2.0644799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.14106189
-Hartree energ DENC = -3041.87406549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77437508
PAW double counting = 5879.86264526 -5818.41359197
entropy T*S EENTRO = 0.01542704
eigenvalues EBANDS = -566.47248740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33148440 eV
energy without entropy = -91.34691144 energy(sigma->0) = -91.33662675
--------------------------------------------------------------------------------------------------------
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 -79.6862 2 -79.6910 3 -79.7046 4 -79.7537 5 -93.1435
6 -93.1614 7 -93.1830 8 -93.1552 9 -39.7270 10 -39.6699
11 -39.6588 12 -39.6271 13 -39.6828 14 -39.7078 15 -40.4579
16 -39.6593 17 -39.6525 18 -40.4634
E-fermi : -5.7151 XC(G=0): -2.6031 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3208 2.00000
2 -23.7875 2.00000
3 -23.7759 2.00000
4 -23.2287 2.00000
5 -14.3012 2.00000
6 -13.1695 2.00000
7 -12.9609 2.00000
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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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-16.764 20.570 0.039 0.025 -0.001 -0.049 -0.032 0.001
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-0.020 0.025 0.012 -10.246 0.062 -0.016 12.657 -0.082
0.001 -0.001 -0.039 0.062 -10.353 0.052 -0.082 12.799
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total augmentation occupancy for first ion, spin component: 1
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0.108 0.100 2.255 -0.028 0.075 0.271 -0.018 0.053
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-0.002 -0.001 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 213.26472 1172.37992 -311.50563 -20.90105 -48.41623 -728.52044
Hartree 889.37896 1635.69672 516.79817 -26.38388 -34.74174 -473.98211
E(xc) -204.43169 -203.95442 -204.80073 0.10658 -0.01478 -0.61334
Local -1678.55647 -3366.91797 -796.03164 51.83286 82.48284 1178.88436
n-local 14.56381 14.24235 14.82129 -0.73621 -0.09714 1.04910
augment 7.59983 7.02336 8.02175 -0.03869 0.04812 0.74207
Kinetic 747.49373 730.73035 762.01128 -3.74600 0.83502 21.81151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1540611 -3.2666390 -3.1524458 0.1336016 0.0960906 -0.6288414
in kB -5.0533652 -5.2337349 -5.0507771 0.2140535 0.1539542 -1.0075154
external PRESSURE = -5.1126257 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.177E+03 0.639E+02 0.312E+02 -.189E+03 -.721E+02 -.251E+00 0.126E+02 0.812E+01 0.114E-03 -.565E-04 0.101E-03
-.153E+03 -.510E+02 0.147E+03 0.163E+03 0.542E+02 -.163E+03 -.945E+01 -.329E+01 0.158E+02 0.381E-03 0.277E-03 -.603E-03
0.901E+02 0.650E+02 -.196E+03 -.892E+02 -.722E+02 0.217E+03 -.964E+00 0.710E+01 -.209E+02 -.178E-03 -.389E-05 0.571E-03
0.893E+02 -.146E+03 0.202E+02 -.101E+03 0.152E+03 -.287E+02 0.120E+02 -.589E+01 0.871E+01 -.134E-04 0.261E-03 0.625E-04
0.115E+03 0.143E+03 -.846E+01 -.118E+03 -.145E+03 0.783E+01 0.252E+01 0.222E+01 0.658E+00 -.667E-03 0.923E-04 0.638E-03
-.164E+03 0.864E+02 0.363E+02 0.167E+03 -.883E+02 -.363E+02 -.321E+01 0.183E+01 -.722E-01 0.539E-03 0.927E-03 -.388E-03
0.103E+03 -.971E+02 -.134E+03 -.104E+03 0.988E+02 0.136E+03 0.145E+01 -.152E+01 -.193E+01 0.331E-04 -.190E-03 0.168E-03
-.679E+02 -.158E+03 0.657E+02 0.687E+02 0.161E+03 -.661E+02 -.665E+00 -.321E+01 0.234E+00 0.280E-03 -.455E-03 -.203E-03
0.995E+01 0.423E+02 -.274E+02 -.996E+01 -.450E+02 0.292E+02 0.178E-01 0.270E+01 -.175E+01 -.510E-04 -.668E-04 0.693E-04
0.446E+02 0.146E+02 0.291E+02 -.470E+02 -.146E+02 -.312E+02 0.238E+01 -.593E-01 0.211E+01 -.758E-04 -.759E-05 0.185E-04
-.284E+02 0.270E+02 0.391E+02 0.295E+02 -.285E+02 -.417E+02 -.110E+01 0.155E+01 0.258E+01 0.500E-04 0.927E-05 -.781E-04
-.437E+02 0.118E+02 -.293E+02 0.456E+02 -.119E+02 0.316E+02 -.201E+01 0.207E+00 -.238E+01 0.663E-04 0.464E-04 0.367E-04
0.500E+02 -.185E+02 -.905E+01 -.529E+02 0.193E+02 0.881E+01 0.305E+01 -.776E+00 0.314E+00 -.121E-04 -.488E-05 0.555E-04
-.802E+01 -.242E+02 -.483E+02 0.927E+01 0.253E+02 0.508E+02 -.134E+01 -.119E+01 -.260E+01 0.944E-05 0.207E-04 0.524E-04
-.276E+01 -.188E+02 0.451E+01 0.585E+01 0.229E+02 -.391E+01 -.305E+01 -.401E+01 -.592E+00 0.696E-05 -.359E-04 0.213E-04
0.596E+01 -.304E+02 0.440E+02 -.684E+01 0.318E+02 -.465E+02 0.102E+01 -.150E+01 0.262E+01 0.335E-04 0.170E-04 -.478E-04
-.361E+02 -.360E+02 -.173E+02 0.381E+02 0.378E+02 0.190E+02 -.203E+01 -.173E+01 -.166E+01 -.122E-04 -.591E-06 -.496E-05
0.258E+02 0.434E+01 0.103E+02 -.289E+02 -.842E+01 -.109E+02 0.306E+01 0.403E+01 0.600E+00 0.607E-04 0.345E-04 0.301E-04
-----------------------------------------------------------------------------------------------
-.139E+01 -.901E+01 -.986E+01 -.213E-13 -.533E-14 -.497E-13 0.143E+01 0.901E+01 0.986E+01 0.565E-03 0.864E-03 0.501E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70618 2.28527 4.93332 0.121696 -0.032745 -0.061424
5.86125 4.59409 4.09804 -0.036084 -0.024786 0.027356
3.17090 3.48434 6.79790 -0.039083 -0.076378 0.019957
3.77265 5.70905 5.39991 -0.151565 -0.035268 0.161157
3.29962 2.20155 5.76862 0.066751 0.087855 0.022529
6.11254 3.01542 4.49599 -0.067674 -0.040295 0.005947
3.01319 5.11995 6.73322 -0.014540 0.120569 -0.017057
5.11102 6.00385 4.50787 0.176971 -0.022821 -0.116060
3.29181 0.95564 6.57654 0.004192 0.025452 0.031061
2.18362 2.23203 4.78814 -0.066808 -0.012958 -0.027404
6.62846 2.30073 3.29815 -0.013537 0.080417 0.011333
7.07451 2.92506 5.63721 -0.058068 0.067624 -0.059606
1.57286 5.48613 6.59333 0.090735 -0.029187 0.074777
3.64437 5.68400 7.96434 -0.089974 -0.050361 -0.077188
3.19262 8.89630 4.61625 0.036587 0.098199 0.007764
4.64839 6.70215 3.27490 0.140046 -0.107894 0.035694
6.07386 6.82513 5.29855 -0.037812 0.005087 -0.029960
2.74301 8.30450 4.52829 -0.061833 -0.052508 -0.008877
-----------------------------------------------------------------------------------
total drift: 0.039564 0.002537 0.007272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3314844021 eV
energy without entropy= -91.3469114449 energy(sigma->0) = -91.33662675
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.211
3 1.238 2.967 0.005 4.211
4 1.234 2.982 0.005 4.220
5 0.672 0.957 0.306 1.936
6 0.670 0.949 0.304 1.923
7 0.673 0.953 0.304 1.930
8 0.672 0.954 0.307 1.932
9 0.152 0.001 0.000 0.153
10 0.153 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 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.465
User time (sec): 157.645
System time (sec): 0.820
Elapsed time (sec): 158.643
Maximum memory used (kb): 891976.
Average memory used (kb): N/A
Minor page faults: 178803
Major page faults: 0
Voluntary context switches: 2927