iterations/neb0_image08_iter146_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:17:44
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 0.471 0.226 0.493- 5 1.64 6 1.64
2 0.582 0.460 0.408- 8 1.64 6 1.65
3 0.321 0.349 0.680- 7 1.65 5 1.65
4 0.376 0.575 0.542- 7 1.64 8 1.64
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.303 0.448- 11 1.48 12 1.48 1 1.64 2 1.65
7 0.301 0.513 0.674- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.511 0.601 0.452- 17 1.48 16 1.49 4 1.64 2 1.64
9 0.328 0.095 0.657- 5 1.49
10 0.217 0.224 0.480- 5 1.49
11 0.662 0.231 0.331- 6 1.48
12 0.705 0.298 0.561- 6 1.48
13 0.158 0.547 0.659- 7 1.48
14 0.363 0.568 0.796- 7 1.48
15 0.325 0.883 0.451- 18 0.76
16 0.465 0.673 0.330- 8 1.49
17 0.607 0.681 0.532- 8 1.48
18 0.278 0.824 0.459- 15 0.76
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)
0.471260690 0.226394680 0.493410780
0.582344660 0.459936380 0.407684440
0.320625170 0.349366280 0.679575380
0.376390150 0.575053960 0.542486190
0.330762330 0.220614230 0.577126490
0.608917680 0.302697360 0.448362350
0.301269920 0.512912650 0.673906700
0.510761870 0.601217070 0.451994870
0.328392650 0.095365730 0.657211060
0.217301190 0.223627290 0.480105300
0.662283350 0.230958210 0.330653750
0.704856410 0.297944810 0.561290160
0.158318150 0.546921980 0.659173700
0.362859370 0.568095110 0.796113070
0.324629780 0.883055390 0.450713070
0.464645690 0.673338250 0.330470470
0.606952900 0.680999870 0.531992210
0.277514280 0.824018680 0.458787840
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)
0.47126069 0.22639468 0.49341078
0.58234466 0.45993638 0.40768444
0.32062517 0.34936628 0.67957538
0.37639015 0.57505396 0.54248619
0.33076233 0.22061423 0.57712649
0.60891768 0.30269736 0.44836235
0.30126992 0.51291265 0.67390670
0.51076187 0.60121707 0.45199487
0.32839265 0.09536573 0.65721106
0.21730119 0.22362729 0.48010530
0.66228335 0.23095821 0.33065375
0.70485641 0.29794481 0.56129016
0.15831815 0.54692198 0.65917370
0.36285937 0.56809511 0.79611307
0.32462978 0.88305539 0.45071307
0.46464569 0.67333825 0.33047047
0.60695290 0.68099987 0.53199221
0.27751428 0.82401868 0.45878784
position of ions in cartesian coordinates (Angst):
4.71260690 2.26394680 4.93410780
5.82344660 4.59936380 4.07684440
3.20625170 3.49366280 6.79575380
3.76390150 5.75053960 5.42486190
3.30762330 2.20614230 5.77126490
6.08917680 3.02697360 4.48362350
3.01269920 5.12912650 6.73906700
5.10761870 6.01217070 4.51994870
3.28392650 0.95365730 6.57211060
2.17301190 2.23627290 4.80105300
6.62283350 2.30958210 3.30653750
7.04856410 2.97944810 5.61290160
1.58318150 5.46921980 6.59173700
3.62859370 5.68095110 7.96113070
3.24629780 8.83055390 4.50713070
4.64645690 6.73338250 3.30470470
6.06952900 6.80999870 5.31992210
2.77514280 8.24018680 4.58787840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4062 (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) : 0.3750391E+03 (-0.1428474E+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 = 1080.37386574
-Hartree energ DENC = -2870.74481503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13854375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00737892
eigenvalues EBANDS = -267.46073876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.03905262 eV
energy without entropy = 375.03167369 energy(sigma->0) = 375.03659297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3713648E+03 (-0.3591246E+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 = 1080.37386574
-Hartree energ DENC = -2870.74481503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13854375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147199
eigenvalues EBANDS = -638.81962497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67425947 eV
energy without entropy = 3.67278748 energy(sigma->0) = 3.67376881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003903E+03 (-0.1000749E+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 = 1080.37386574
-Hartree energ DENC = -2870.74481503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13854375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01451825
eigenvalues EBANDS = -739.22298166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71605096 eV
energy without entropy = -96.73056921 energy(sigma->0) = -96.72089038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4529700E+01 (-0.4517754E+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 = 1080.37386574
-Hartree energ DENC = -2870.74481503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13854375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820723
eigenvalues EBANDS = -743.75637100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24575132 eV
energy without entropy = -101.26395855 energy(sigma->0) = -101.25182039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8899487E-01 (-0.8895098E-01)
number of electron 50.0000095 magnetization
augmentation part 2.7014887 magnetization
Broyden mixing:
rms(total) = 0.22781E+01 rms(broyden)= 0.22772E+01
rms(prec ) = 0.27807E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -2870.74481503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13854375
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01783760
eigenvalues EBANDS = -743.84499624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33474619 eV
energy without entropy = -101.35258379 energy(sigma->0) = -101.34069205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8688597E+01 (-0.3084223E+01)
number of electron 50.0000080 magnetization
augmentation part 2.1343311 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
1.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -2972.84100112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98073532
PAW double counting = 3169.40770077 -3107.80827097
entropy T*S EENTRO = 0.01854467
eigenvalues EBANDS = -638.41287521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64614961 eV
energy without entropy = -92.66469428 energy(sigma->0) = -92.65233116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8754940E+00 (-0.1731865E+00)
number of electron 50.0000079 magnetization
augmentation part 2.0473129 magnetization
Broyden mixing:
rms(total) = 0.48074E+00 rms(broyden)= 0.48067E+00
rms(prec ) = 0.58448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
1.1173 1.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -2999.66436091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18532675
PAW double counting = 4907.84835689 -4846.38337684
entropy T*S EENTRO = 0.01603440
eigenvalues EBANDS = -612.78165281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77065559 eV
energy without entropy = -91.78668999 energy(sigma->0) = -91.77600039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3791822E+00 (-0.5570786E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0668461 magnetization
Broyden mixing:
rms(total) = 0.16109E+00 rms(broyden)= 0.16108E+00
rms(prec ) = 0.21988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1905 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3015.31072525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49256969
PAW double counting = 5692.06846201 -5630.61632196
entropy T*S EENTRO = 0.01425500
eigenvalues EBANDS = -598.04872983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39147341 eV
energy without entropy = -91.40572841 energy(sigma->0) = -91.39622507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8004529E-01 (-0.1310705E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0691273 magnetization
Broyden mixing:
rms(total) = 0.42203E-01 rms(broyden)= 0.42182E-01
rms(prec ) = 0.85057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
2.4337 1.1002 1.1002 1.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3030.94441653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48735665
PAW double counting = 5994.20100457 -5932.80275304
entropy T*S EENTRO = 0.01411868
eigenvalues EBANDS = -583.27575539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31142812 eV
energy without entropy = -91.32554681 energy(sigma->0) = -91.31613435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8317874E-02 (-0.4441122E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0585403 magnetization
Broyden mixing:
rms(total) = 0.30110E-01 rms(broyden)= 0.30098E-01
rms(prec ) = 0.52905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
2.4904 2.4904 0.9526 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3040.79672459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87785547
PAW double counting = 6011.09510958 -5949.71259090
entropy T*S EENTRO = 0.01447448
eigenvalues EBANDS = -573.79025123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30311025 eV
energy without entropy = -91.31758473 energy(sigma->0) = -91.30793508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4576161E-02 (-0.1237584E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0654686 magnetization
Broyden mixing:
rms(total) = 0.13872E-01 rms(broyden)= 0.13864E-01
rms(prec ) = 0.29390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
2.7961 1.9224 1.9224 0.9572 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3042.09606532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78930852
PAW double counting = 5929.93818287 -5868.50929341
entropy T*S EENTRO = 0.01444832
eigenvalues EBANDS = -572.45328433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30768641 eV
energy without entropy = -91.32213473 energy(sigma->0) = -91.31250252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2996261E-02 (-0.2780441E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0654714 magnetization
Broyden mixing:
rms(total) = 0.98721E-02 rms(broyden)= 0.98712E-02
rms(prec ) = 0.18575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
3.4994 2.5182 2.0200 1.1464 1.1464 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3045.05355931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89167749
PAW double counting = 5949.63945462 -5888.20916620
entropy T*S EENTRO = 0.01439466
eigenvalues EBANDS = -569.60250087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31068267 eV
energy without entropy = -91.32507733 energy(sigma->0) = -91.31548089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3416780E-02 (-0.1100940E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0642097 magnetization
Broyden mixing:
rms(total) = 0.49010E-02 rms(broyden)= 0.48996E-02
rms(prec ) = 0.94950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
4.0255 2.4642 2.2133 0.9415 1.2715 1.1942 1.1912 1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3046.54893101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89801806
PAW double counting = 5944.22039543 -5882.78795453
entropy T*S EENTRO = 0.01443561
eigenvalues EBANDS = -568.11907994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31409945 eV
energy without entropy = -91.32853506 energy(sigma->0) = -91.31891132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3405049E-02 (-0.8097824E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0633990 magnetization
Broyden mixing:
rms(total) = 0.35610E-02 rms(broyden)= 0.35583E-02
rms(prec ) = 0.59120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8810
5.3031 2.6447 2.3230 1.4204 0.9088 1.0783 1.0783 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.25508427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90791931
PAW double counting = 5952.12918061 -5890.69912434
entropy T*S EENTRO = 0.01451716
eigenvalues EBANDS = -567.42392991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31750450 eV
energy without entropy = -91.33202166 energy(sigma->0) = -91.32234355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1259008E-02 (-0.1964321E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0627512 magnetization
Broyden mixing:
rms(total) = 0.36730E-02 rms(broyden)= 0.36724E-02
rms(prec ) = 0.51732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
5.8970 2.7348 2.3339 1.8446 0.9453 0.9453 1.1143 1.1143 1.1441 1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.49065335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91412180
PAW double counting = 5954.81241961 -5893.38394873
entropy T*S EENTRO = 0.01449368
eigenvalues EBANDS = -567.19421344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31876351 eV
energy without entropy = -91.33325719 energy(sigma->0) = -91.32359473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1370488E-02 (-0.3542885E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0636978 magnetization
Broyden mixing:
rms(total) = 0.18295E-02 rms(broyden)= 0.18267E-02
rms(prec ) = 0.27207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
6.8733 3.1968 2.5506 1.9533 1.2622 1.1644 1.1644 0.9555 0.9555 1.0094
1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.38038045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90223868
PAW double counting = 5949.12109638 -5887.69031709
entropy T*S EENTRO = 0.01445456
eigenvalues EBANDS = -567.29624301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32013399 eV
energy without entropy = -91.33458856 energy(sigma->0) = -91.32495218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4808818E-03 (-0.6885240E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0639467 magnetization
Broyden mixing:
rms(total) = 0.13683E-02 rms(broyden)= 0.13679E-02
rms(prec ) = 0.18124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9669
6.9753 3.2799 2.5443 2.1940 1.4239 1.1322 1.1322 0.9197 0.9903 0.9903
1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.34878738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89963240
PAW double counting = 5949.16784820 -5887.73691331
entropy T*S EENTRO = 0.01447249
eigenvalues EBANDS = -567.32588421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32061488 eV
energy without entropy = -91.33508737 energy(sigma->0) = -91.32543904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2423825E-03 (-0.4970685E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0639441 magnetization
Broyden mixing:
rms(total) = 0.11180E-02 rms(broyden)= 0.11174E-02
rms(prec ) = 0.13941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.2520 3.8348 2.5240 2.5240 1.7096 0.9754 0.9754 1.1569 1.1569 1.0546
1.0546 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.30983161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89732060
PAW double counting = 5948.45999469 -5887.02886235
entropy T*S EENTRO = 0.01448393
eigenvalues EBANDS = -567.36297945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32085726 eV
energy without entropy = -91.33534119 energy(sigma->0) = -91.32568523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1018063E-03 (-0.1328306E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0637338 magnetization
Broyden mixing:
rms(total) = 0.55603E-03 rms(broyden)= 0.55585E-03
rms(prec ) = 0.71958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.6091 4.3348 2.7675 2.3672 1.8659 0.9545 1.0059 1.0059 1.1068 1.1068
1.1179 1.1179 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.32260614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89854726
PAW double counting = 5949.54523663 -5888.11462023
entropy T*S EENTRO = 0.01448341
eigenvalues EBANDS = -567.35101693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32095907 eV
energy without entropy = -91.33544248 energy(sigma->0) = -91.32578687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2969135E-04 (-0.6112832E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0636161 magnetization
Broyden mixing:
rms(total) = 0.21593E-03 rms(broyden)= 0.21562E-03
rms(prec ) = 0.30600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
7.7336 4.5398 2.5965 2.5965 1.9805 1.6154 1.0048 1.0048 1.1462 1.1462
1.0520 1.0520 0.9582 0.9582 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.33505733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89955584
PAW double counting = 5949.94779966 -5888.51733937
entropy T*S EENTRO = 0.01447885
eigenvalues EBANDS = -567.33944334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32098876 eV
energy without entropy = -91.33546761 energy(sigma->0) = -91.32581504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2448899E-04 (-0.4934960E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0636366 magnetization
Broyden mixing:
rms(total) = 0.18459E-03 rms(broyden)= 0.18441E-03
rms(prec ) = 0.23821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
7.9190 4.8718 2.7811 2.7811 2.1474 1.8251 0.9977 0.9977 1.1276 1.1276
0.9230 0.9230 0.9912 0.9912 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.32848529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89927025
PAW double counting = 5949.81159529 -5888.38109830
entropy T*S EENTRO = 0.01447553
eigenvalues EBANDS = -567.34578765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32101325 eV
energy without entropy = -91.33548878 energy(sigma->0) = -91.32583842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5612571E-05 (-0.1280164E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0636366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.37386574
-Hartree energ DENC = -3047.32866600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89928379
PAW double counting = 5949.78472212 -5888.35422214
entropy T*S EENTRO = 0.01447580
eigenvalues EBANDS = -567.34562936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32101886 eV
energy without entropy = -91.33549466 energy(sigma->0) = -91.32584413
--------------------------------------------------------------------------------------------------------
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 -79.7343 2 -79.7402 3 -79.7047 4 -79.7404 5 -93.1475
6 -93.1275 7 -93.1313 8 -93.1443 9 -39.6915 10 -39.6337
11 -39.6924 12 -39.6302 13 -39.7577 14 -39.7625 15 -40.3550
16 -39.6465 17 -39.6888 18 -40.3680
E-fermi : -5.7131 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3440 2.00000
2 -23.8239 2.00000
3 -23.8056 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
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-16.773 20.582 0.044 0.024 -0.002 -0.055 -0.030 0.003
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-0.019 0.024 0.013 -10.256 0.062 -0.018 12.670 -0.083
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.053 -0.085 0.425 0.015 -0.024 0.081
------------------------ 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 187.44928 1191.41872 -298.49620 -26.85690 -48.78685 -731.50005
Hartree 868.76155 1650.98623 527.57986 -30.92150 -34.30838 -474.16988
E(xc) -204.61545 -204.09871 -204.97538 0.09254 -0.06190 -0.64724
Local -1632.60694 -3401.31392 -819.89671 62.00835 81.19887 1180.94181
n-local 15.10580 14.56950 15.25816 -0.58599 0.32078 1.19690
augment 7.56990 6.97604 7.98059 -0.03913 0.03829 0.75946
Kinetic 748.58711 730.91146 762.97427 -3.67494 1.70267 22.94899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2156916 -3.0176283 -2.0423671 0.0224135 0.1034688 -0.4700112
in kB -3.5499308 -4.8347757 -3.2722342 0.0359104 0.1657754 -0.7530414
external PRESSURE = -3.8856469 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.180E+03 0.630E+02 0.324E+02 -.194E+03 -.707E+02 -.763E+00 0.140E+02 0.763E+01 0.143E-03 -.323E-04 0.968E-04
-.147E+03 -.497E+02 0.152E+03 0.156E+03 0.526E+02 -.169E+03 -.884E+01 -.301E+01 0.167E+02 0.337E-03 0.310E-03 -.599E-03
0.851E+02 0.649E+02 -.196E+03 -.830E+02 -.716E+02 0.217E+03 -.221E+01 0.665E+01 -.208E+02 -.121E-03 -.451E-04 0.745E-03
0.878E+02 -.148E+03 0.178E+02 -.996E+02 0.156E+03 -.263E+02 0.119E+02 -.758E+01 0.838E+01 0.544E-04 0.272E-03 0.932E-04
0.117E+03 0.142E+03 -.883E+01 -.120E+03 -.144E+03 0.834E+01 0.235E+01 0.220E+01 0.525E+00 -.801E-03 0.261E-03 0.863E-03
-.163E+03 0.835E+02 0.388E+02 0.167E+03 -.854E+02 -.384E+02 -.349E+01 0.198E+01 -.387E+00 0.654E-03 0.101E-02 -.426E-03
0.105E+03 -.924E+02 -.134E+03 -.107E+03 0.944E+02 0.136E+03 0.146E+01 -.215E+01 -.203E+01 0.635E-04 -.403E-03 0.201E-03
-.695E+02 -.155E+03 0.636E+02 0.704E+02 0.159E+03 -.640E+02 -.104E+01 -.343E+01 0.366E+00 0.276E-03 -.446E-03 -.212E-03
0.106E+02 0.422E+02 -.271E+02 -.106E+02 -.449E+02 0.289E+02 0.568E-01 0.271E+01 -.171E+01 -.542E-04 -.597E-04 0.741E-04
0.447E+02 0.145E+02 0.284E+02 -.471E+02 -.144E+02 -.304E+02 0.238E+01 -.449E-01 0.204E+01 -.764E-04 -.676E-05 0.232E-04
-.291E+02 0.271E+02 0.390E+02 0.303E+02 -.287E+02 -.417E+02 -.118E+01 0.160E+01 0.258E+01 0.548E-04 0.901E-05 -.775E-04
-.446E+02 0.108E+02 -.294E+02 0.468E+02 -.109E+02 0.319E+02 -.207E+01 0.117E+00 -.242E+01 0.670E-04 0.477E-04 0.318E-04
0.508E+02 -.178E+02 -.897E+01 -.542E+02 0.186E+02 0.869E+01 0.314E+01 -.754E+00 0.347E+00 -.707E-05 -.117E-04 0.551E-04
-.774E+01 -.241E+02 -.490E+02 0.913E+01 0.254E+02 0.519E+02 -.137E+01 -.121E+01 -.269E+01 0.897E-05 0.691E-05 0.481E-04
-.301E+01 -.201E+02 0.987E+01 0.586E+01 0.238E+02 -.104E+02 -.305E+01 -.382E+01 0.532E+00 0.757E-06 -.376E-04 0.293E-04
0.566E+01 -.309E+02 0.438E+02 -.655E+01 0.324E+02 -.464E+02 0.103E+01 -.157E+01 0.261E+01 0.334E-04 0.135E-04 -.353E-04
-.369E+02 -.356E+02 -.178E+02 0.390E+02 0.374E+02 0.196E+02 -.206E+01 -.172E+01 -.172E+01 -.232E-04 -.443E-05 -.107E-04
0.267E+02 0.214E+01 0.575E+01 -.296E+02 -.573E+01 -.526E+01 0.307E+01 0.385E+01 -.521E+00 0.618E-04 0.392E-04 0.252E-04
-----------------------------------------------------------------------------------------------
0.723E+00 -.782E+01 -.941E+01 -.320E-13 0.338E-13 -.178E-14 -.732E+00 0.783E+01 0.941E+01 0.671E-03 0.924E-03 0.925E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71261 2.26395 4.93411 -0.024589 -0.046963 -0.086226
5.82345 4.59936 4.07684 -0.102054 -0.046535 0.010201
3.20625 3.49366 6.79575 -0.079446 -0.035020 0.002061
3.76390 5.75054 5.42486 0.053629 -0.044937 -0.108017
3.30762 2.20614 5.77126 -0.127781 -0.023075 0.030710
6.08918 3.02697 4.48362 0.061251 0.024223 -0.005169
3.01270 5.12913 6.73907 0.086036 -0.164721 -0.082722
5.10762 6.01217 4.51995 -0.088205 0.056359 -0.073796
3.28393 0.95366 6.57211 0.026255 0.070603 0.040805
2.17301 2.23627 4.80105 0.046717 0.029304 0.023079
6.62283 2.30958 3.30654 0.020950 0.023268 -0.145302
7.04856 2.97945 5.61290 0.084988 0.032272 0.120275
1.58318 5.46922 6.59174 -0.189613 0.015949 0.068675
3.62859 5.68095 7.96113 0.017559 0.072176 0.209354
3.24630 8.83055 4.50713 -0.203909 -0.179224 0.026485
4.64646 6.73338 3.30470 0.141044 -0.086944 -0.029710
6.06953 6.81000 5.31992 0.106014 0.049310 0.025291
2.77514 8.24019 4.58788 0.171154 0.253957 -0.025995
-----------------------------------------------------------------------------------
total drift: -0.008887 0.005803 0.009387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3210188582 eV
energy without entropy= -91.3354946590 energy(sigma->0) = -91.32584413
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.005 4.222
2 1.236 2.972 0.005 4.213
3 1.238 2.967 0.005 4.210
4 1.235 2.982 0.005 4.221
5 0.672 0.957 0.306 1.935
6 0.672 0.960 0.310 1.942
7 0.675 0.965 0.310 1.950
8 0.673 0.957 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.390
User time (sec): 156.634
System time (sec): 0.756
Elapsed time (sec): 157.576
Maximum memory used (kb): 886992.
Average memory used (kb): N/A
Minor page faults: 93807
Major page faults: 0
Voluntary context switches: 2354