iterations/neb0_image02_iter215_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 06:31:44
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 0.461 0.259 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 6 1.64 8 1.65
3 0.316 0.359 0.697- 5 1.64 7 1.65
4 0.264 0.611 0.603- 18 0.97 7 1.65
5 0.328 0.239 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.248 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.557 0.651 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.341 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.683 0.376 0.536- 6 1.49
13 0.101 0.489 0.745- 7 1.48
14 0.314 0.555 0.852- 7 1.49
15 0.431 0.717 0.315- 8 1.49
16 0.667 0.681 0.262- 8 1.49
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.670 0.597- 4 0.97
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)
0.461068120 0.258634610 0.491049910
0.529143470 0.489021900 0.368135290
0.315580200 0.358733290 0.696590080
0.264412680 0.610735500 0.602843460
0.327639190 0.239441890 0.584230560
0.584027880 0.346751670 0.429224750
0.247620610 0.505257880 0.728715280
0.556976530 0.651126930 0.359156470
0.341314840 0.109912390 0.655948310
0.208291770 0.241098490 0.495132070
0.643541440 0.268207240 0.318513380
0.683366340 0.376413840 0.536175780
0.100844930 0.489497060 0.744581310
0.314266510 0.554599650 0.852296090
0.431202770 0.716691330 0.314622130
0.666839420 0.681028920 0.262475040
0.593563090 0.704908400 0.494428890
0.340386380 0.670457020 0.596939280
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)
0.46106812 0.25863461 0.49104991
0.52914347 0.48902190 0.36813529
0.31558020 0.35873329 0.69659008
0.26441268 0.61073550 0.60284346
0.32763919 0.23944189 0.58423056
0.58402788 0.34675167 0.42922475
0.24762061 0.50525788 0.72871528
0.55697653 0.65112693 0.35915647
0.34131484 0.10991239 0.65594831
0.20829177 0.24109849 0.49513207
0.64354144 0.26820724 0.31851338
0.68336634 0.37641384 0.53617578
0.10084493 0.48949706 0.74458131
0.31426651 0.55459965 0.85229609
0.43120277 0.71669133 0.31462213
0.66683942 0.68102892 0.26247504
0.59356309 0.70490840 0.49442889
0.34038638 0.67045702 0.59693928
position of ions in cartesian coordinates (Angst):
4.61068120 2.58634610 4.91049910
5.29143470 4.89021900 3.68135290
3.15580200 3.58733290 6.96590080
2.64412680 6.10735500 6.02843460
3.27639190 2.39441890 5.84230560
5.84027880 3.46751670 4.29224750
2.47620610 5.05257880 7.28715280
5.56976530 6.51126930 3.59156470
3.41314840 1.09912390 6.55948310
2.08291770 2.41098490 4.95132070
6.43541440 2.68207240 3.18513380
6.83366340 3.76413840 5.36175780
1.00844930 4.89497060 7.44581310
3.14266510 5.54599650 8.52296090
4.31202770 7.16691330 3.14622130
6.66839420 6.81028920 2.62475040
5.93563090 7.04908400 4.94428890
3.40386380 6.70457020 5.96939280
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4064 (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) : 0.3667921E+03 (-0.1429779E+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 = 852.18548005
-Hartree energ DENC = -2646.39860230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83854464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00320394
eigenvalues EBANDS = -271.56131383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.79213049 eV
energy without entropy = 366.78892654 energy(sigma->0) = 366.79106251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3653982E+03 (-0.3544545E+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 = 852.18548005
-Hartree energ DENC = -2646.39860230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83854464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00306760
eigenvalues EBANDS = -636.95939764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.39391033 eV
energy without entropy = 1.39084274 energy(sigma->0) = 1.39288780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9713024E+02 (-0.9679777E+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 = 852.18548005
-Hartree energ DENC = -2646.39860230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83854464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02184421
eigenvalues EBANDS = -734.10841760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73633302 eV
energy without entropy = -95.75817723 energy(sigma->0) = -95.74361442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4512332E+01 (-0.4501838E+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 = 852.18548005
-Hartree energ DENC = -2646.39860230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83854464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02832981
eigenvalues EBANDS = -738.62723496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24866478 eV
energy without entropy = -100.27699458 energy(sigma->0) = -100.25810804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8881438E-01 (-0.8877464E-01)
number of electron 50.0000108 magnetization
augmentation part 2.6726468 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22234E+01
rms(prec ) = 0.27358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2646.39860230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83854464
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02799917
eigenvalues EBANDS = -738.71571869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33747915 eV
energy without entropy = -100.36547832 energy(sigma->0) = -100.34681221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8659460E+01 (-0.3096541E+01)
number of electron 50.0000091 magnetization
augmentation part 2.1101342 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2749.62855086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61743032
PAW double counting = 3107.88633816 -3046.30438761
entropy T*S EENTRO = 0.02386137
eigenvalues EBANDS = -632.09334131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67801869 eV
energy without entropy = -91.70188006 energy(sigma->0) = -91.68597248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8214954E+00 (-0.1833867E+00)
number of electron 50.0000089 magnetization
augmentation part 2.0220007 magnetization
Broyden mixing:
rms(total) = 0.48436E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.59068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1439 1.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2775.98722329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71930502
PAW double counting = 4742.74848176 -4681.27890064
entropy T*S EENTRO = 0.02255497
eigenvalues EBANDS = -606.90137232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85652326 eV
energy without entropy = -90.87907823 energy(sigma->0) = -90.86404158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3811985E+00 (-0.5539434E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0455505 magnetization
Broyden mixing:
rms(total) = 0.16946E+00 rms(broyden)= 0.16944E+00
rms(prec ) = 0.23024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2019 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2790.79439935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94822110
PAW double counting = 5451.57329094 -5390.10442067
entropy T*S EENTRO = 0.02194849
eigenvalues EBANDS = -592.94059647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47532471 eV
energy without entropy = -90.49727320 energy(sigma->0) = -90.48264087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8589475E-01 (-0.1364363E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0490580 magnetization
Broyden mixing:
rms(total) = 0.42845E-01 rms(broyden)= 0.42822E-01
rms(prec ) = 0.85028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.3941 1.1070 1.1070 1.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2806.81235517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98600526
PAW double counting = 5764.83978833 -5703.42685537
entropy T*S EENTRO = 0.02168170
eigenvalues EBANDS = -577.81832596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38942996 eV
energy without entropy = -90.41111166 energy(sigma->0) = -90.39665719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5083683E-02 (-0.4895980E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0381377 magnetization
Broyden mixing:
rms(total) = 0.32986E-01 rms(broyden)= 0.32972E-01
rms(prec ) = 0.54989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
2.2542 2.2542 0.9260 1.1286 1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2815.60851345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36104208
PAW double counting = 5803.62817208 -5742.23049643
entropy T*S EENTRO = 0.02139440
eigenvalues EBANDS = -569.37657621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38434628 eV
energy without entropy = -90.40574067 energy(sigma->0) = -90.39147774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3743784E-02 (-0.8107107E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0415919 magnetization
Broyden mixing:
rms(total) = 0.11726E-01 rms(broyden)= 0.11724E-01
rms(prec ) = 0.31083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.6599 2.0608 1.0773 1.0773 1.1969 1.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2816.14457488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28393893
PAW double counting = 5745.54476855 -5684.11097295
entropy T*S EENTRO = 0.02133665
eigenvalues EBANDS = -568.80321760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38809006 eV
energy without entropy = -90.40942671 energy(sigma->0) = -90.39520228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2845638E-02 (-0.6280301E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0448324 magnetization
Broyden mixing:
rms(total) = 0.13150E-01 rms(broyden)= 0.13143E-01
rms(prec ) = 0.23662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.6445 2.6445 0.9733 1.1480 1.1480 1.0347 1.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2818.67889685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36426783
PAW double counting = 5748.49368599 -5687.04990415
entropy T*S EENTRO = 0.02109886
eigenvalues EBANDS = -566.36181863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39093570 eV
energy without entropy = -90.41203455 energy(sigma->0) = -90.39796865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2725871E-02 (-0.1841552E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0429179 magnetization
Broyden mixing:
rms(total) = 0.82714E-02 rms(broyden)= 0.82693E-02
rms(prec ) = 0.15167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
3.3954 2.5057 2.0991 0.9320 1.0822 1.0822 1.0550 1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2819.72456465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36131699
PAW double counting = 5732.25004807 -5670.80340575
entropy T*S EENTRO = 0.02108156
eigenvalues EBANDS = -565.31876903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39366157 eV
energy without entropy = -90.41474313 energy(sigma->0) = -90.40068875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3187807E-02 (-0.1291150E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0416690 magnetization
Broyden mixing:
rms(total) = 0.68563E-02 rms(broyden)= 0.68543E-02
rms(prec ) = 0.10071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
4.2971 2.4496 2.4496 1.1656 1.1656 1.0644 0.8934 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.24613589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40426369
PAW double counting = 5744.22523285 -5682.77858487
entropy T*S EENTRO = 0.02098136
eigenvalues EBANDS = -563.84323776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39684938 eV
energy without entropy = -90.41783073 energy(sigma->0) = -90.40384316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1872299E-02 (-0.3343048E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0409773 magnetization
Broyden mixing:
rms(total) = 0.48233E-02 rms(broyden)= 0.48224E-02
rms(prec ) = 0.70227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8062
5.2963 2.6863 2.3629 1.5339 1.0536 1.0536 1.0934 1.0934 0.9442 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.71502163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41440354
PAW double counting = 5744.88288526 -5683.43820568
entropy T*S EENTRO = 0.02092454
eigenvalues EBANDS = -563.38433895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872167 eV
energy without entropy = -90.41964621 energy(sigma->0) = -90.40569652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1459466E-02 (-0.9302463E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0432111 magnetization
Broyden mixing:
rms(total) = 0.39685E-02 rms(broyden)= 0.39636E-02
rms(prec ) = 0.53904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
5.9004 2.7998 2.6047 1.7630 1.0285 1.0285 1.1376 1.1376 1.0490 0.9606
0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.54612580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39355010
PAW double counting = 5737.77738853 -5676.32813649
entropy T*S EENTRO = 0.02092605
eigenvalues EBANDS = -563.53841478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40018114 eV
energy without entropy = -90.42110719 energy(sigma->0) = -90.40715649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6392120E-03 (-0.1682088E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0427422 magnetization
Broyden mixing:
rms(total) = 0.21729E-02 rms(broyden)= 0.21725E-02
rms(prec ) = 0.27192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
6.1200 2.8729 2.2912 2.1016 1.0450 1.0450 1.1571 1.1571 1.0389 1.0389
0.9315 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.65224768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39675397
PAW double counting = 5740.87319149 -5679.42579510
entropy T*S EENTRO = 0.02095238
eigenvalues EBANDS = -563.43430666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40082035 eV
energy without entropy = -90.42177274 energy(sigma->0) = -90.40780448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2281985E-03 (-0.4985801E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0426484 magnetization
Broyden mixing:
rms(total) = 0.89080E-03 rms(broyden)= 0.89015E-03
rms(prec ) = 0.13062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.0631 3.5540 2.6027 2.2439 1.5203 1.0543 1.0543 1.1446 1.1446 1.0592
1.0592 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.60102128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39334622
PAW double counting = 5741.03062997 -5679.58288372
entropy T*S EENTRO = 0.02092940
eigenvalues EBANDS = -563.48268039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40104855 eV
energy without entropy = -90.42197795 energy(sigma->0) = -90.40802502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.2158986E-03 (-0.3636493E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0423364 magnetization
Broyden mixing:
rms(total) = 0.50463E-03 rms(broyden)= 0.50369E-03
rms(prec ) = 0.69521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9122
7.2670 3.9480 2.5965 2.2296 1.5529 1.0564 1.0564 1.0973 1.0973 1.1130
1.1130 0.9491 0.8979 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.63148363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39516512
PAW double counting = 5743.48731989 -5682.04010454
entropy T*S EENTRO = 0.02091814
eigenvalues EBANDS = -563.45371067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40126445 eV
energy without entropy = -90.42218259 energy(sigma->0) = -90.40823716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2989579E-04 (-0.3137815E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0423332 magnetization
Broyden mixing:
rms(total) = 0.44951E-03 rms(broyden)= 0.44946E-03
rms(prec ) = 0.59425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9567
7.4830 4.1224 2.4502 2.4502 1.9840 1.0661 1.0661 1.2120 1.2120 1.2688
1.2688 1.1012 0.8969 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.62344016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39469195
PAW double counting = 5743.03994994 -5681.59260341
entropy T*S EENTRO = 0.02092944
eigenvalues EBANDS = -563.46145335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40129435 eV
energy without entropy = -90.42222378 energy(sigma->0) = -90.40827082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5754057E-04 (-0.1119976E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0423708 magnetization
Broyden mixing:
rms(total) = 0.33671E-03 rms(broyden)= 0.33649E-03
rms(prec ) = 0.43588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
7.7770 4.4677 2.7481 2.7481 2.0938 1.5789 1.0609 1.0609 1.0526 1.0526
1.1119 1.1119 0.9129 0.9129 0.9149 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.61028449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39442679
PAW double counting = 5742.07207071 -5680.62454641
entropy T*S EENTRO = 0.02094365
eigenvalues EBANDS = -563.47459338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40135189 eV
energy without entropy = -90.42229553 energy(sigma->0) = -90.40833310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5664318E-05 (-0.2671829E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0423708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.18548005
-Hartree energ DENC = -2821.60783211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39433617
PAW double counting = 5742.07462161 -5680.62704793
entropy T*S EENTRO = 0.02093209
eigenvalues EBANDS = -563.47699862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40135755 eV
energy without entropy = -90.42228964 energy(sigma->0) = -90.40833491
--------------------------------------------------------------------------------------------------------
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 -79.7244 2 -79.6870 3 -79.6170 4 -79.6471 5 -93.1090
6 -93.1069 7 -92.9500 8 -92.8392 9 -39.6786 10 -39.6370
11 -39.6396 12 -39.6509 13 -39.5438 14 -39.6148 15 -39.7800
16 -39.8030 17 -39.8300 18 -44.0150
E-fermi : -5.8070 XC(G=0): -2.6692 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2146 2.00000
2 -24.0200 2.00000
3 -23.6691 2.00000
4 -23.3531 2.00000
5 -14.1044 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.034 -0.015 0.004 0.043 0.019 -0.005
-16.771 20.580 0.043 0.019 -0.005 -0.055 -0.024 0.007
-0.034 0.043 -10.255 0.025 -0.046 12.669 -0.034 0.062
-0.015 0.019 0.025 -10.268 0.069 -0.034 12.685 -0.092
0.004 -0.005 -0.046 0.069 -10.339 0.062 -0.092 12.781
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0.019 -0.024 -0.034 12.685 -0.092 0.045 -15.592 0.124
-0.005 0.007 0.062 -0.092 12.781 -0.083 0.124 -15.720
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.118 0.051 -0.015 0.047 0.021 -0.006
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0.118 0.110 2.280 -0.049 0.093 0.284 -0.034 0.063
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-0.006 -0.003 0.063 -0.095 0.398 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -22.27607 886.52852 -12.06907 3.70477 -160.34287 -602.37092
Hartree 728.23145 1325.00975 768.37188 -33.42520 -93.41304 -430.12748
E(xc) -204.23448 -203.54113 -204.39293 0.19301 -0.16806 -0.31234
Local -1285.21028 -2765.41232 -1349.03149 42.84776 246.05097 1018.88488
n-local 16.81767 16.69276 16.19982 0.26805 -0.36655 -0.36102
augment 7.20291 6.46023 8.08029 -0.80090 0.38472 0.50787
Kinetic 749.11006 723.96977 762.27270 -12.89611 7.89176 13.69823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8256835 -2.7593672 -3.0357433 -0.1086252 0.0369220 -0.0807752
in kB -4.5272461 -4.4209956 -4.8637991 -0.1740369 0.0591556 -0.1294161
external PRESSURE = -4.6040136 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
-----------------------------------------------------------------------------------------------
-.407E+02 0.162E+03 0.513E+02 0.424E+02 -.176E+03 -.575E+02 -.175E+01 0.140E+02 0.616E+01 0.810E-04 0.187E-03 0.538E-03
-.126E+02 -.410E+02 0.126E+03 -.376E+01 0.367E+02 -.137E+03 0.164E+02 0.433E+01 0.104E+02 0.582E-03 0.281E-03 0.907E-04
0.165E+02 0.689E+02 -.162E+03 -.569E+01 -.738E+02 0.178E+03 -.108E+02 0.477E+01 -.160E+02 0.176E-03 -.671E-03 0.434E-03
0.105E+03 -.144E+03 0.527E+02 -.135E+03 0.140E+03 -.751E+02 0.294E+02 0.399E+01 0.223E+02 -.574E-03 0.623E-03 -.238E-03
0.962E+02 0.144E+03 -.229E+01 -.989E+02 -.147E+03 0.196E+01 0.270E+01 0.241E+01 0.345E+00 -.108E-02 0.103E-04 0.137E-02
-.156E+03 0.615E+02 0.315E+02 0.160E+03 -.622E+02 -.316E+02 -.395E+01 0.755E+00 0.817E-01 0.119E-02 0.471E-03 -.245E-03
0.870E+02 -.489E+02 -.141E+03 -.887E+02 0.506E+02 0.143E+03 0.164E+01 -.168E+01 -.237E+01 0.161E-03 0.121E-04 -.508E-03
-.488E+02 -.142E+03 0.464E+02 0.490E+02 0.145E+03 -.466E+02 -.183E+00 -.313E+01 0.224E+00 -.817E-04 0.327E-03 0.721E-04
0.400E+01 0.452E+02 -.226E+02 -.370E+01 -.479E+02 0.242E+02 -.293E+00 0.277E+01 -.154E+01 -.861E-04 -.870E-04 0.113E-03
0.441E+02 0.167E+02 0.265E+02 -.466E+02 -.166E+02 -.284E+02 0.252E+01 -.363E-01 0.190E+01 -.102E-03 -.413E-04 0.107E-03
-.299E+02 0.282E+02 0.355E+02 0.312E+02 -.299E+02 -.379E+02 -.129E+01 0.170E+01 0.241E+01 0.741E-04 -.424E-04 -.297E-04
-.442E+02 -.240E+00 -.271E+02 0.463E+02 0.836E+00 0.294E+02 -.210E+01 -.617E+00 -.226E+01 0.730E-04 -.190E-05 0.352E-04
0.488E+02 -.571E+00 -.181E+02 -.520E+02 0.211E+00 0.185E+02 0.317E+01 0.316E+00 -.336E+00 -.694E-04 -.101E-04 -.228E-05
-.934E+01 -.191E+02 -.451E+02 0.108E+02 0.202E+02 0.477E+02 -.141E+01 -.102E+01 -.264E+01 0.240E-04 0.430E-04 0.445E-04
0.238E+02 -.293E+02 0.220E+02 -.265E+02 0.307E+02 -.230E+02 0.268E+01 -.138E+01 0.952E+00 0.535E-04 0.333E-04 0.422E-04
-.306E+02 -.190E+02 0.279E+02 0.329E+02 0.197E+02 -.298E+02 -.228E+01 -.629E+00 0.202E+01 -.391E-04 0.564E-04 -.395E-05
-.206E+02 -.284E+02 -.250E+02 0.214E+02 0.295E+02 0.276E+02 -.773E+00 -.109E+01 -.270E+01 -.556E-04 0.427E-04 0.551E-05
-.596E+02 -.747E+02 0.290E+01 0.661E+02 0.800E+02 -.356E+01 -.645E+01 -.528E+01 0.717E+00 -.449E-03 -.246E-03 0.441E-04
-----------------------------------------------------------------------------------------------
-.273E+02 -.202E+02 -.197E+02 -.426E-13 -.711E-13 -.195E-13 0.273E+02 0.201E+02 0.197E+02 -.125E-03 0.988E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61068 2.58635 4.91050 -0.004198 -0.012278 -0.005804
5.29143 4.89022 3.68135 0.037462 -0.018662 -0.006890
3.15580 3.58733 6.96590 0.029371 -0.079489 -0.051797
2.64413 6.10735 6.02843 -0.076036 0.075971 -0.044301
3.27639 2.39442 5.84231 -0.011498 0.045776 0.015257
5.84028 3.46752 4.29225 0.045183 0.037723 -0.036903
2.47621 5.05258 7.28715 -0.054658 0.015928 0.040451
5.56977 6.51127 3.59156 -0.041070 0.020800 0.019688
3.41315 1.09912 6.55948 0.000159 0.014800 0.006051
2.08292 2.41098 4.95132 -0.018320 -0.012133 0.003279
6.43541 2.68207 3.18513 0.023446 -0.053075 -0.029613
6.83366 3.76414 5.36176 0.019361 -0.019832 0.052297
1.00845 4.89497 7.44581 -0.004577 -0.042583 0.015073
3.14267 5.54600 8.52296 0.004400 0.050621 -0.006745
4.31203 7.16691 3.14622 -0.037929 0.035388 -0.036286
6.66839 6.81029 2.62475 -0.010082 -0.011118 0.044720
5.93563 7.04908 4.94429 0.007553 -0.026458 -0.037465
3.40386 6.70457 5.96939 0.091433 -0.021376 0.058989
-----------------------------------------------------------------------------------
total drift: -0.006320 -0.014508 0.008188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4013575501 eV
energy without entropy= -90.4222896432 energy(sigma->0) = -90.40833491
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.950 0.010 4.204
5 0.671 0.957 0.308 1.936
6 0.670 0.961 0.311 1.943
7 0.675 0.963 0.301 1.938
8 0.687 0.979 0.204 1.870
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 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.128
User time (sec): 159.280
System time (sec): 0.848
Elapsed time (sec): 160.316
Maximum memory used (kb): 890652.
Average memory used (kb): N/A
Minor page faults: 143524
Major page faults: 0
Voluntary context switches: 2569