./iterations/neb0_image09_iter110_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 01:36:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.494- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.354 0.676- 7 1.64 5 1.65
4 0.370 0.583 0.540- 8 1.64 7 1.64
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.482- 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)
0.471964150 0.214380440 0.494323930
0.561448830 0.452144520 0.401190950
0.327394940 0.353589720 0.676109200
0.369843350 0.582893690 0.539552180
0.335423020 0.216150480 0.585654800
0.603331560 0.299451010 0.444740880
0.296968000 0.515056690 0.670265520
0.507401990 0.598912750 0.451139240
0.339099500 0.101222910 0.679603200
0.218090130 0.210342600 0.494136490
0.658954930 0.231926100 0.324989200
0.702032770 0.306802110 0.556155350
0.150652810 0.538244660 0.656901550
0.351418530 0.575009430 0.795018650
0.322968090 0.881761680 0.414833600
0.476419980 0.678345290 0.329879190
0.611828130 0.664011660 0.535008950
0.304845440 0.852272230 0.481555090
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)
0.47196415 0.21438044 0.49432393
0.56144883 0.45214452 0.40119095
0.32739494 0.35358972 0.67610920
0.36984335 0.58289369 0.53955218
0.33542302 0.21615048 0.58565480
0.60333156 0.29945101 0.44474088
0.29696800 0.51505669 0.67026552
0.50740199 0.59891275 0.45113924
0.33909950 0.10122291 0.67960320
0.21809013 0.21034260 0.49413649
0.65895493 0.23192610 0.32498920
0.70203277 0.30680211 0.55615535
0.15065281 0.53824466 0.65690155
0.35141853 0.57500943 0.79501865
0.32296809 0.88176168 0.41483360
0.47641998 0.67834529 0.32987919
0.61182813 0.66401166 0.53500895
0.30484544 0.85227223 0.48155509
position of ions in cartesian coordinates (Angst):
4.71964150 2.14380440 4.94323930
5.61448830 4.52144520 4.01190950
3.27394940 3.53589720 6.76109200
3.69843350 5.82893690 5.39552180
3.35423020 2.16150480 5.85654800
6.03331560 2.99451010 4.44740880
2.96968000 5.15056690 6.70265520
5.07401990 5.98912750 4.51139240
3.39099500 1.01222910 6.79603200
2.18090130 2.10342600 4.94136490
6.58954930 2.31926100 3.24989200
7.02032770 3.06802110 5.56155350
1.50652810 5.38244660 6.56901550
3.51418530 5.75009430 7.95018650
3.22968090 8.81761680 4.14833600
4.76419980 6.78345290 3.29879190
6.11828130 6.64011660 5.35008950
3.04845440 8.52272230 4.81555090
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4065 (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) : 0.3748505E+03 (-0.1428251E+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 = 1079.26508844
-Hartree energ DENC = -2870.29539676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09948439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01868900
eigenvalues EBANDS = -266.96215325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.85052981 eV
energy without entropy = 374.83184080 energy(sigma->0) = 374.84430014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723459E+03 (-0.3600050E+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 = 1079.26508844
-Hartree energ DENC = -2870.29539676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09948439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00397125
eigenvalues EBANDS = -639.29331443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50465088 eV
energy without entropy = 2.50067963 energy(sigma->0) = 2.50332713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9922136E+02 (-0.9888610E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -2870.29539676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09948439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439636
eigenvalues EBANDS = -738.52509786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71670745 eV
energy without entropy = -96.73110380 energy(sigma->0) = -96.72150623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4535294E+01 (-0.4525931E+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 = 1079.26508844
-Hartree energ DENC = -2870.29539676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09948439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857501
eigenvalues EBANDS = -743.06457005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25200098 eV
energy without entropy = -101.27057599 energy(sigma->0) = -101.25819265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8956093E-01 (-0.8952160E-01)
number of electron 50.0000032 magnetization
augmentation part 2.7001564 magnetization
Broyden mixing:
rms(total) = 0.22719E+01 rms(broyden)= 0.22710E+01
rms(prec ) = 0.27750E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -2870.29539676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09948439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825397
eigenvalues EBANDS = -743.15380993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34156191 eV
energy without entropy = -101.35981587 energy(sigma->0) = -101.34764656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8667628E+01 (-0.3086680E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1325121 magnetization
Broyden mixing:
rms(total) = 0.11923E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -2972.34256151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93359071
PAW double counting = 3159.98611861 -3098.37976857
entropy T*S EENTRO = 0.01714418
eigenvalues EBANDS = -637.78869661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67393356 eV
energy without entropy = -92.69107774 energy(sigma->0) = -92.67964829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701872E+00 (-0.1716453E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0459625 magnetization
Broyden mixing:
rms(total) = 0.47975E+00 rms(broyden)= 0.47969E+00
rms(prec ) = 0.58374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1133 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -2998.87934471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12002356
PAW double counting = 4885.18036145 -4823.70202579
entropy T*S EENTRO = 0.01522110
eigenvalues EBANDS = -612.43822161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80374636 eV
energy without entropy = -91.81896746 energy(sigma->0) = -91.80882006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769116E+00 (-0.5426052E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0647822 magnetization
Broyden mixing:
rms(total) = 0.16325E+00 rms(broyden)= 0.16324E+00
rms(prec ) = 0.22259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1952 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3014.55685280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42182702
PAW double counting = 5656.62862548 -5595.16204290
entropy T*S EENTRO = 0.01405433
eigenvalues EBANDS = -597.67268551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42683474 eV
energy without entropy = -91.44088907 energy(sigma->0) = -91.43151952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8245401E-01 (-0.1316317E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0672063 magnetization
Broyden mixing:
rms(total) = 0.42396E-01 rms(broyden)= 0.42375E-01
rms(prec ) = 0.85897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.4422 1.0978 1.0978 1.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3030.37108835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42527115
PAW double counting = 5959.81466033 -5898.40082521
entropy T*S EENTRO = 0.01401842
eigenvalues EBANDS = -582.72665671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34438074 eV
energy without entropy = -91.35839916 energy(sigma->0) = -91.34905354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8806246E-02 (-0.4620701E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0564065 magnetization
Broyden mixing:
rms(total) = 0.30522E-01 rms(broyden)= 0.30510E-01
rms(prec ) = 0.53554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4853 2.4853 0.9525 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3040.40845863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81750133
PAW double counting = 5972.65757209 -5911.25918111
entropy T*S EENTRO = 0.01432862
eigenvalues EBANDS = -573.05757643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33557449 eV
energy without entropy = -91.34990311 energy(sigma->0) = -91.34035070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4450982E-02 (-0.1329513E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0639055 magnetization
Broyden mixing:
rms(total) = 0.14397E-01 rms(broyden)= 0.14389E-01
rms(prec ) = 0.30034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
2.8190 1.9494 1.9494 0.9518 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3041.55919107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71899063
PAW double counting = 5890.54905776 -5829.10231053
entropy T*S EENTRO = 0.01426230
eigenvalues EBANDS = -571.86107420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34002547 eV
energy without entropy = -91.35428778 energy(sigma->0) = -91.34477957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2921656E-02 (-0.2995776E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0641790 magnetization
Broyden mixing:
rms(total) = 0.11270E-01 rms(broyden)= 0.11269E-01
rms(prec ) = 0.19458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
3.6462 2.5588 2.0001 0.9743 1.0268 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3044.65303846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82158109
PAW double counting = 5908.28441892 -5846.83541832
entropy T*S EENTRO = 0.01422932
eigenvalues EBANDS = -568.87495930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34294713 eV
energy without entropy = -91.35717645 energy(sigma->0) = -91.34769023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3853761E-02 (-0.1564455E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0615772 magnetization
Broyden mixing:
rms(total) = 0.43717E-02 rms(broyden)= 0.43681E-02
rms(prec ) = 0.87842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
4.4964 2.5607 2.1829 1.5008 0.9577 1.0247 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.27306890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83695171
PAW double counting = 5909.53244300 -5848.08473994
entropy T*S EENTRO = 0.01427156
eigenvalues EBANDS = -567.27289796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34680089 eV
energy without entropy = -91.36107245 energy(sigma->0) = -91.35155808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3409436E-02 (-0.5903187E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0612449 magnetization
Broyden mixing:
rms(total) = 0.34337E-02 rms(broyden)= 0.34317E-02
rms(prec ) = 0.55010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
5.4681 2.6622 2.3474 1.5246 0.9185 1.0843 1.0843 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.88570509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84358005
PAW double counting = 5916.02315705 -5854.57632619
entropy T*S EENTRO = 0.01430221
eigenvalues EBANDS = -566.66945800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35021033 eV
energy without entropy = -91.36451254 energy(sigma->0) = -91.35497773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1400759E-02 (-0.1358345E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0608156 magnetization
Broyden mixing:
rms(total) = 0.33625E-02 rms(broyden)= 0.33621E-02
rms(prec ) = 0.47261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
6.2640 2.8078 2.3810 1.9758 1.2102 1.2102 0.9561 0.9561 1.1222 1.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3047.08355181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84818365
PAW double counting = 5916.89838392 -5855.45310573
entropy T*S EENTRO = 0.01428647
eigenvalues EBANDS = -566.47604721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35161108 eV
energy without entropy = -91.36589755 energy(sigma->0) = -91.35637324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1351733E-02 (-0.3449698E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0620266 magnetization
Broyden mixing:
rms(total) = 0.19408E-02 rms(broyden)= 0.19384E-02
rms(prec ) = 0.26663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
6.9030 3.2708 2.5414 1.9688 1.1564 1.1564 1.2466 0.9562 0.9562 1.0658
1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.90403202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83266191
PAW double counting = 5909.43371888 -5847.98553836
entropy T*S EENTRO = 0.01426118
eigenvalues EBANDS = -566.64427405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35296282 eV
energy without entropy = -91.36722400 energy(sigma->0) = -91.35771655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2923654E-03 (-0.5511133E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0619355 magnetization
Broyden mixing:
rms(total) = 0.11421E-02 rms(broyden)= 0.11417E-02
rms(prec ) = 0.15173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.0610 3.4604 2.6019 2.2128 1.5768 1.1179 1.1179 1.1186 1.1186 0.9028
0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.93072531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83394582
PAW double counting = 5911.03504108 -5849.58756332
entropy T*S EENTRO = 0.01427913
eigenvalues EBANDS = -566.61847221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35325518 eV
energy without entropy = -91.36753431 energy(sigma->0) = -91.35801489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2522072E-03 (-0.4455008E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0619194 magnetization
Broyden mixing:
rms(total) = 0.11033E-02 rms(broyden)= 0.11029E-02
rms(prec ) = 0.13682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0342
7.2945 4.1277 2.6161 2.4535 1.8293 1.1563 1.1563 1.0758 1.0758 0.9096
0.9096 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.88401223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83172930
PAW double counting = 5910.30823263 -5848.86043322
entropy T*S EENTRO = 0.01428289
eigenvalues EBANDS = -566.66354640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35350739 eV
energy without entropy = -91.36779028 energy(sigma->0) = -91.35826835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6630377E-04 (-0.8212146E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0617510 magnetization
Broyden mixing:
rms(total) = 0.52827E-03 rms(broyden)= 0.52813E-03
rms(prec ) = 0.68339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.5906 4.2969 2.7376 2.3912 1.8847 1.0638 1.0638 1.1514 1.1514 1.0972
1.0972 0.9476 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.89450919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83279321
PAW double counting = 5911.26705732 -5849.81969743
entropy T*S EENTRO = 0.01428026
eigenvalues EBANDS = -566.65373749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35357369 eV
energy without entropy = -91.36785395 energy(sigma->0) = -91.35833378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3121507E-04 (-0.1322769E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0616616 magnetization
Broyden mixing:
rms(total) = 0.33317E-03 rms(broyden)= 0.33248E-03
rms(prec ) = 0.44188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
7.7750 4.5588 2.6656 2.6656 1.7483 1.6350 0.9960 0.9960 1.1074 1.1074
1.1260 1.1260 0.9264 0.9264 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.90377611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83344347
PAW double counting = 5911.47996770 -5850.03272206
entropy T*S EENTRO = 0.01427417
eigenvalues EBANDS = -566.64503172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35360491 eV
energy without entropy = -91.36787908 energy(sigma->0) = -91.35836297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1672537E-04 (-0.2873799E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0616643 magnetization
Broyden mixing:
rms(total) = 0.28733E-03 rms(broyden)= 0.28730E-03
rms(prec ) = 0.36418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.8980 4.7350 2.7627 2.6305 1.8744 1.8744 1.0465 1.0465 1.1896 1.1896
1.1068 1.1068 0.9395 0.9395 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.89880599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83316537
PAW double counting = 5911.65887598 -5850.21164264
entropy T*S EENTRO = 0.01427603
eigenvalues EBANDS = -566.64973003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35362163 eV
energy without entropy = -91.36789766 energy(sigma->0) = -91.35838031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6031352E-05 (-0.1629779E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0616643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.26508844
-Hartree energ DENC = -3046.90071855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83328549
PAW double counting = 5911.75698674 -5850.30976852
entropy T*S EENTRO = 0.01427786
eigenvalues EBANDS = -566.64793033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35362767 eV
energy without entropy = -91.36790553 energy(sigma->0) = -91.35838695
--------------------------------------------------------------------------------------------------------
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 -79.6911 2 -79.6984 3 -79.7285 4 -79.7412 5 -93.1471
6 -93.1215 7 -93.1642 8 -93.1295 9 -39.6975 10 -39.6630
11 -39.6894 12 -39.6360 13 -39.7035 14 -39.6981 15 -40.3956
16 -39.6827 17 -39.6563 18 -40.4046
E-fermi : -5.7247 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8022 2.00000
3 -23.7948 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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-16.762 20.568 0.052 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.343 0.050 -0.087 12.786
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0.025 -0.033 -0.018 12.668 -0.087 0.024 -15.569 0.118
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 84.41827 1247.46378 -252.61909 -69.80704 -59.92018 -732.22755
Hartree 792.89275 1697.46046 556.54269 -52.70365 -39.20869 -473.54388
E(xc) -204.64858 -204.06521 -204.72881 -0.03722 -0.10118 -0.64405
Local -1457.92233 -3505.11598 -889.04805 121.99709 95.24601 1180.77086
n-local 15.22637 14.48869 14.89113 -0.03604 0.24006 0.69749
augment 7.63055 6.97934 7.89516 0.03285 0.07046 0.79574
Kinetic 752.04374 732.84264 756.48485 0.39092 3.63811 24.04794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8261599 -2.4132198 -3.0490634 -0.1630874 -0.0354107 -0.1034370
in kB -4.5280094 -3.8664060 -4.8851402 -0.2612949 -0.0567342 -0.1657244
external PRESSURE = -4.4265185 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.188E+03 0.587E+02 0.360E+02 -.205E+03 -.669E+02 -.944E+00 0.168E+02 0.831E+01 -.425E-04 -.150E-03 0.814E-04
-.120E+03 -.415E+02 0.168E+03 0.122E+03 0.426E+02 -.186E+03 -.230E+01 -.110E+01 0.186E+02 0.130E-03 0.168E-03 -.420E-03
0.734E+02 0.551E+02 -.191E+03 -.689E+02 -.601E+02 0.210E+03 -.443E+01 0.496E+01 -.188E+02 -.103E-03 -.343E-05 0.263E-03
0.945E+02 -.156E+03 0.193E+02 -.107E+03 0.167E+03 -.277E+02 0.128E+02 -.100E+02 0.846E+01 -.118E-03 0.195E-03 0.126E-04
0.113E+03 0.141E+03 -.242E+02 -.116E+03 -.143E+03 0.242E+02 0.256E+01 0.223E+01 0.371E-01 -.628E-04 0.591E-04 0.179E-03
-.168E+03 0.781E+02 0.408E+02 0.172E+03 -.790E+02 -.406E+02 -.330E+01 0.957E+00 -.135E+00 -.233E-04 0.286E-03 -.133E-03
0.111E+03 -.897E+02 -.130E+03 -.112E+03 0.913E+02 0.132E+03 0.174E+01 -.158E+01 -.221E+01 0.139E-03 0.344E-04 -.108E-03
-.795E+02 -.153E+03 0.584E+02 0.814E+02 0.156E+03 -.590E+02 -.184E+01 -.289E+01 0.560E+00 -.155E-03 -.210E-03 0.333E-04
0.833E+01 0.404E+02 -.322E+02 -.824E+01 -.429E+02 0.343E+02 -.819E-01 0.248E+01 -.203E+01 -.307E-04 -.423E-04 0.316E-04
0.459E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.130E+00 0.195E+01 -.301E-04 -.147E-05 0.200E-04
-.299E+02 0.255E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.300E-04 -.120E-04 -.633E-04
-.459E+02 0.726E+01 -.283E+02 0.480E+02 -.713E+01 0.307E+02 -.209E+01 -.153E+00 -.235E+01 0.408E-04 0.259E-04 0.374E-04
0.513E+02 -.148E+02 -.866E+01 -.545E+02 0.153E+02 0.836E+01 0.313E+01 -.497E+00 0.286E+00 -.231E-04 -.459E-05 0.418E-04
-.509E+01 -.247E+02 -.484E+02 0.625E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.268E+01 0.792E-05 0.296E-04 0.398E-04
0.477E+01 -.128E+02 0.281E+02 -.358E+01 0.148E+02 -.326E+02 -.121E+01 -.196E+01 0.448E+01 0.389E-04 -.595E-05 0.338E-04
0.986E+00 -.323E+02 0.428E+02 -.168E+01 0.340E+02 -.454E+02 0.676E+00 -.173E+01 0.265E+01 0.118E-04 0.348E-04 -.379E-04
-.399E+02 -.321E+02 -.191E+02 0.421E+02 0.335E+02 0.209E+02 -.221E+01 -.139E+01 -.177E+01 -.925E-05 0.141E-04 0.138E-04
0.166E+02 -.275E+01 -.123E+02 -.179E+02 0.786E+00 0.168E+02 0.123E+01 0.200E+01 -.447E+01 0.485E-04 0.865E-05 0.125E-04
-----------------------------------------------------------------------------------------------
-.383E+01 -.850E+01 -.136E+02 0.924E-13 0.193E-13 0.000E+00 0.380E+01 0.847E+01 0.136E+02 -.150E-03 0.425E-03 0.384E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71964 2.14380 4.94324 -0.019836 -0.034913 0.020579
5.61449 4.52145 4.01191 0.007346 -0.002147 -0.036570
3.27395 3.53590 6.76109 0.005807 -0.030295 0.017488
3.69843 5.82894 5.39552 -0.045819 0.017334 0.011183
3.35423 2.16150 5.85655 -0.005132 0.013133 0.008480
6.03332 2.99451 4.44741 0.019715 -0.003789 -0.006451
2.96968 5.15057 6.70266 -0.012591 0.010995 0.006360
5.07402 5.98913 4.51139 0.034082 0.009909 -0.028239
3.39100 1.01223 6.79603 0.009842 -0.000314 -0.009189
2.18090 2.10343 4.94136 -0.004878 -0.020948 -0.002570
6.58955 2.31926 3.24989 0.000858 -0.018529 -0.002987
7.02033 3.06802 5.56155 0.017476 -0.019799 0.010817
1.50653 5.38245 6.56902 0.009199 0.007035 -0.014133
3.51419 5.75009 7.95019 0.004701 -0.008289 0.000649
3.22968 8.81762 4.14834 -0.014889 0.039287 0.022087
4.76420 6.78345 3.29879 -0.015948 -0.008569 0.000131
6.11828 6.64012 5.35009 0.024192 0.011373 0.023821
3.04845 8.52272 4.81555 -0.014125 0.038526 -0.021457
-----------------------------------------------------------------------------------
total drift: -0.031351 -0.033725 -0.005491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3536276659 eV
energy without entropy= -91.3679055297 energy(sigma->0) = -91.35838695
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.976 0.005 4.216
5 0.673 0.955 0.305 1.932
6 0.672 0.958 0.308 1.938
7 0.673 0.957 0.306 1.936
8 0.673 0.958 0.307 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.458
User time (sec): 157.590
System time (sec): 0.868
Elapsed time (sec): 158.606
Maximum memory used (kb): 889488.
Average memory used (kb): N/A
Minor page faults: 174095
Major page faults: 0
Voluntary context switches: 2219