iterations/neb0_image01_iter258_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 08:32:48
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 0.463 0.259 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.64
3 0.322 0.370 0.683- 5 1.64 7 1.64
4 0.272 0.633 0.622- 18 0.97 7 1.66
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.332 0.120 0.644- 5 1.48
10 0.209 0.258 0.482- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.108 0.494 0.747- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.407 0.681 0.306- 8 1.49
16 0.649 0.706 0.281- 8 1.49
17 0.553 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 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)
0.462590370 0.259296330 0.479578100
0.554846600 0.477910890 0.349804220
0.321705080 0.369830040 0.682791400
0.271677620 0.632902270 0.622173690
0.327296480 0.249346570 0.571521170
0.595573480 0.338628160 0.426294230
0.254118030 0.511067490 0.732938890
0.540287410 0.641371740 0.358979290
0.331766890 0.119874340 0.643958580
0.208675260 0.258218060 0.482300630
0.662738710 0.251498470 0.326962310
0.682764220 0.371544700 0.542385540
0.107576380 0.494197830 0.746853150
0.321256190 0.546702730 0.860658320
0.406833380 0.681125970 0.306296720
0.649193170 0.705808640 0.280604580
0.552637530 0.687087720 0.501336940
0.358549100 0.676105740 0.615620130
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)
0.46259037 0.25929633 0.47957810
0.55484660 0.47791089 0.34980422
0.32170508 0.36983004 0.68279140
0.27167762 0.63290227 0.62217369
0.32729648 0.24934657 0.57152117
0.59557348 0.33862816 0.42629423
0.25411803 0.51106749 0.73293889
0.54028741 0.64137174 0.35897929
0.33176689 0.11987434 0.64395858
0.20867526 0.25821806 0.48230063
0.66273871 0.25149847 0.32696231
0.68276422 0.37154470 0.54238554
0.10757638 0.49419783 0.74685315
0.32125619 0.54670273 0.86065832
0.40683338 0.68112597 0.30629672
0.64919317 0.70580864 0.28060458
0.55263753 0.68708772 0.50133694
0.35854910 0.67610574 0.61562013
position of ions in cartesian coordinates (Angst):
4.62590370 2.59296330 4.79578100
5.54846600 4.77910890 3.49804220
3.21705080 3.69830040 6.82791400
2.71677620 6.32902270 6.22173690
3.27296480 2.49346570 5.71521170
5.95573480 3.38628160 4.26294230
2.54118030 5.11067490 7.32938890
5.40287410 6.41371740 3.58979290
3.31766890 1.19874340 6.43958580
2.08675260 2.58218060 4.82300630
6.62738710 2.51498470 3.26962310
6.82764220 3.71544700 5.42385540
1.07576380 4.94197830 7.46853150
3.21256190 5.46702730 8.60658320
4.06833380 6.81125970 3.06296720
6.49193170 7.05808640 2.80604580
5.52637530 6.87087720 5.01336940
3.58549100 6.76105740 6.15620130
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3629774E+03 (-0.1433275E+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 = 838.73817013
-Hartree energ DENC = -2632.80449394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87124282
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00962391
eigenvalues EBANDS = -275.56198833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.97737258 eV
energy without entropy = 362.96774868 energy(sigma->0) = 362.97416461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3598094E+03 (-0.3461395E+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 = 838.73817013
-Hartree energ DENC = -2632.80449394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87124282
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157948
eigenvalues EBANDS = -635.36335572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16796076 eV
energy without entropy = 3.16638128 energy(sigma->0) = 3.16743427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9876159E+02 (-0.9841152E+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 = 838.73817013
-Hartree energ DENC = -2632.80449394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87124282
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02170612
eigenvalues EBANDS = -734.14507603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59363291 eV
energy without entropy = -95.61533902 energy(sigma->0) = -95.60086828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4661258E+01 (-0.4648974E+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 = 838.73817013
-Hartree energ DENC = -2632.80449394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87124282
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03089212
eigenvalues EBANDS = -738.81552017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25489104 eV
energy without entropy = -100.28578316 energy(sigma->0) = -100.26518842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9141681E-01 (-0.9137709E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6713906 magnetization
Broyden mixing:
rms(total) = 0.22254E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2632.80449394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87124282
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03047345
eigenvalues EBANDS = -738.90651830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34630785 eV
energy without entropy = -100.37678130 energy(sigma->0) = -100.35646567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8639476E+01 (-0.3093150E+01)
number of electron 50.0000108 magnetization
augmentation part 2.1084821 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2735.90151522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64816715
PAW double counting = 3110.10743149 -3048.52395398
entropy T*S EENTRO = 0.02144511
eigenvalues EBANDS = -632.43172749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70683160 eV
energy without entropy = -91.72827671 energy(sigma->0) = -91.71397997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8130733E+00 (-0.1833458E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0213464 magnetization
Broyden mixing:
rms(total) = 0.48473E+00 rms(broyden)= 0.48466E+00
rms(prec ) = 0.59027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1409 1.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2762.11060406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74436648
PAW double counting = 4744.00285091 -4682.53045282
entropy T*S EENTRO = 0.01951735
eigenvalues EBANDS = -607.39275747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89375828 eV
energy without entropy = -90.91327564 energy(sigma->0) = -90.90026407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3793608E+00 (-0.5573127E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0447766 magnetization
Broyden mixing:
rms(total) = 0.16775E+00 rms(broyden)= 0.16774E+00
rms(prec ) = 0.22735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2054 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2776.99741470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98407873
PAW double counting = 5462.83390531 -5401.36288819
entropy T*S EENTRO = 0.01845376
eigenvalues EBANDS = -593.36385372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51439749 eV
energy without entropy = -90.53285125 energy(sigma->0) = -90.52054874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8358087E-01 (-0.1349556E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0479950 magnetization
Broyden mixing:
rms(total) = 0.42499E-01 rms(broyden)= 0.42476E-01
rms(prec ) = 0.83932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.3847 1.1089 1.1089 1.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2792.91834582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01696691
PAW double counting = 5774.46005290 -5713.04510297
entropy T*S EENTRO = 0.01789341
eigenvalues EBANDS = -578.33560237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43081661 eV
energy without entropy = -90.44871002 energy(sigma->0) = -90.43678108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4808241E-02 (-0.4601422E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0368778 magnetization
Broyden mixing:
rms(total) = 0.31781E-01 rms(broyden)= 0.31767E-01
rms(prec ) = 0.53486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.2945 2.2945 0.9126 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2801.67414509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38973663
PAW double counting = 5812.78665533 -5751.38585766
entropy T*S EENTRO = 0.01762065
eigenvalues EBANDS = -569.93333956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42600837 eV
energy without entropy = -90.44362902 energy(sigma->0) = -90.43188192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3895515E-02 (-0.6614475E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0393658 magnetization
Broyden mixing:
rms(total) = 0.13461E-01 rms(broyden)= 0.13460E-01
rms(prec ) = 0.31652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.6733 1.9589 1.0324 1.1697 1.2319 1.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2802.52039253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33401665
PAW double counting = 5759.16034463 -5697.72595719
entropy T*S EENTRO = 0.01731055
eigenvalues EBANDS = -569.06854732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42990389 eV
energy without entropy = -90.44721444 energy(sigma->0) = -90.43567407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3615486E-02 (-0.7039047E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0440745 magnetization
Broyden mixing:
rms(total) = 0.13183E-01 rms(broyden)= 0.13172E-01
rms(prec ) = 0.23109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.6061 2.6061 0.9537 1.1234 1.1234 1.0919 1.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2804.84750225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40168729
PAW double counting = 5756.98460466 -5695.53735136
entropy T*S EENTRO = 0.01692045
eigenvalues EBANDS = -566.82519948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43351937 eV
energy without entropy = -90.45043982 energy(sigma->0) = -90.43915952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.2541583E-02 (-0.1614488E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0423444 magnetization
Broyden mixing:
rms(total) = 0.73952E-02 rms(broyden)= 0.73938E-02
rms(prec ) = 0.14444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
3.3060 2.5808 1.9911 0.9254 1.0881 1.0881 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2805.76414150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39416323
PAW double counting = 5740.33764928 -5678.88933044
entropy T*S EENTRO = 0.01695181
eigenvalues EBANDS = -565.90467466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43606095 eV
energy without entropy = -90.45301276 energy(sigma->0) = -90.44171156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3039124E-02 (-0.1299416E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0411115 magnetization
Broyden mixing:
rms(total) = 0.59349E-02 rms(broyden)= 0.59318E-02
rms(prec ) = 0.92442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
4.4001 2.4204 2.4204 1.1419 1.1419 1.0547 0.8960 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.14718954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42626570
PAW double counting = 5748.74989731 -5687.30189666
entropy T*S EENTRO = 0.01683871
eigenvalues EBANDS = -564.55633693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43910008 eV
energy without entropy = -90.45593879 energy(sigma->0) = -90.44471298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1942630E-02 (-0.3741851E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0399838 magnetization
Broyden mixing:
rms(total) = 0.48225E-02 rms(broyden)= 0.48213E-02
rms(prec ) = 0.70012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
5.1423 2.6293 2.3922 1.4275 1.0719 1.0719 1.0747 1.0747 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.69873730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44257034
PAW double counting = 5754.19877707 -5692.75406123
entropy T*S EENTRO = 0.01673674
eigenvalues EBANDS = -564.01964966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44104271 eV
energy without entropy = -90.45777945 energy(sigma->0) = -90.44662162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1438381E-02 (-0.8259119E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0420173 magnetization
Broyden mixing:
rms(total) = 0.33655E-02 rms(broyden)= 0.33608E-02
rms(prec ) = 0.47145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8802
6.1079 2.9934 2.5559 1.8647 1.0213 1.0213 1.1304 1.1304 1.0387 0.9373
0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.60743920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42656009
PAW double counting = 5748.22462106 -5686.77523377
entropy T*S EENTRO = 0.01668715
eigenvalues EBANDS = -564.10099775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44248109 eV
energy without entropy = -90.45916824 energy(sigma->0) = -90.44804347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7312305E-03 (-0.1204348E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0420777 magnetization
Broyden mixing:
rms(total) = 0.27671E-02 rms(broyden)= 0.27669E-02
rms(prec ) = 0.34908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
6.5997 3.1750 2.4929 2.2040 1.0422 1.0422 1.1414 1.1414 1.0987 0.9041
0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.64229631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42471264
PAW double counting = 5749.47882072 -5688.02950456
entropy T*S EENTRO = 0.01671708
eigenvalues EBANDS = -564.06498320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44321232 eV
energy without entropy = -90.45992940 energy(sigma->0) = -90.44878468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2913060E-03 (-0.1170445E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0417569 magnetization
Broyden mixing:
rms(total) = 0.95784E-03 rms(broyden)= 0.95565E-03
rms(prec ) = 0.12802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9559
6.9848 3.5657 2.4864 2.4864 1.7401 1.0556 1.0556 1.1506 1.1506 0.9903
0.9903 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.61578440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42263956
PAW double counting = 5750.51556473 -5689.06603026
entropy T*S EENTRO = 0.01672326
eigenvalues EBANDS = -564.08993784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44350363 eV
energy without entropy = -90.46022688 energy(sigma->0) = -90.44907804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1470315E-03 (-0.3377029E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0413529 magnetization
Broyden mixing:
rms(total) = 0.71242E-03 rms(broyden)= 0.71176E-03
rms(prec ) = 0.87877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
7.2892 4.1235 2.7247 2.2207 1.9441 1.0451 1.0451 1.1453 1.1453 1.0824
1.0824 0.9723 0.8419 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.64785614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42528665
PAW double counting = 5752.50010917 -5691.05135215
entropy T*S EENTRO = 0.01671247
eigenvalues EBANDS = -564.05987199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44365066 eV
energy without entropy = -90.46036313 energy(sigma->0) = -90.44922148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2953034E-04 (-0.4989873E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0412889 magnetization
Broyden mixing:
rms(total) = 0.80907E-03 rms(broyden)= 0.80900E-03
rms(prec ) = 0.98961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
7.5963 4.2776 2.5378 2.2607 2.2607 1.6206 1.0647 1.0647 1.1547 1.1547
1.0659 1.0659 0.8997 0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.65261248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42571987
PAW double counting = 5752.50972141 -5691.06109947
entropy T*S EENTRO = 0.01672189
eigenvalues EBANDS = -564.05545274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44368019 eV
energy without entropy = -90.46040208 energy(sigma->0) = -90.44925415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3069837E-04 (-0.6135178E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0413436 magnetization
Broyden mixing:
rms(total) = 0.41756E-03 rms(broyden)= 0.41747E-03
rms(prec ) = 0.53319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
7.6754 4.5412 2.7811 2.7811 2.1195 1.6083 1.0549 1.0549 1.0645 1.0645
1.0687 1.0687 0.9074 0.8262 0.8427 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.63279254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42478929
PAW double counting = 5751.05945143 -5689.61077291
entropy T*S EENTRO = 0.01672150
eigenvalues EBANDS = -564.07442898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44371089 eV
energy without entropy = -90.46043238 energy(sigma->0) = -90.44928472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6517009E-05 (-0.5247243E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0413436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.73817013
-Hartree energ DENC = -2807.62524386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42437040
PAW double counting = 5750.83769086 -5689.38887493
entropy T*S EENTRO = 0.01671462
eigenvalues EBANDS = -564.08169582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44371740 eV
energy without entropy = -90.46043202 energy(sigma->0) = -90.44928894
--------------------------------------------------------------------------------------------------------
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 -79.7103 2 -79.7251 3 -79.6692 4 -79.5998 5 -93.1069
6 -93.1178 7 -92.9583 8 -92.8678 9 -39.6480 10 -39.6417
11 -39.6704 12 -39.6590 13 -39.6320 14 -39.6183 15 -39.7847
16 -39.8031 17 -39.9284 18 -43.8731
E-fermi : -5.8243 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2056 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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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
13.685 -16.768 -0.034 -0.019 0.001 0.043 0.024 -0.001
-16.768 20.575 0.043 0.024 -0.001 -0.055 -0.030 0.002
-0.034 0.043 -10.247 0.018 -0.040 12.658 -0.024 0.054
-0.019 0.024 0.018 -10.261 0.067 -0.024 12.676 -0.090
0.001 -0.001 -0.040 0.067 -10.347 0.054 -0.090 12.791
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0.024 -0.030 -0.024 12.676 -0.090 0.032 -15.579 0.120
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total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.118 0.064 -0.003 0.047 0.026 -0.001
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0.118 0.110 2.265 -0.035 0.083 0.275 -0.024 0.055
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-0.001 -0.000 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -17.07489 855.95168 -0.14066 -31.03993 -85.65399 -596.87453
Hartree 714.18581 1310.45787 782.98820 -41.71215 -48.09655 -425.45649
E(xc) -204.18053 -203.65649 -204.43115 0.09709 -0.08836 -0.34399
Local -1271.42808 -2724.66301 -1376.26748 80.90493 129.32798 1008.30027
n-local 17.20270 16.76851 15.93984 0.36145 -0.35833 -0.18970
augment 6.86494 6.69517 8.13435 -0.57299 0.26992 0.53783
Kinetic 744.02024 728.37151 763.39408 -8.05762 4.50691 13.99221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8767554 -2.5416997 -2.8497635 -0.0192335 -0.0924246 -0.0343989
in kB -4.6090723 -4.0722536 -4.5658264 -0.0308155 -0.1480806 -0.0551131
external PRESSURE = -4.4157175 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.161E+03 0.558E+02 0.273E+02 -.175E+03 -.635E+02 -.431E+00 0.139E+02 0.773E+01 -.389E-03 -.106E-02 0.211E-03
-.508E+02 -.340E+02 0.143E+03 0.458E+02 0.286E+02 -.160E+03 0.502E+01 0.546E+01 0.173E+02 0.639E-03 0.362E-03 -.115E-02
0.137E+02 0.630E+02 -.142E+03 -.173E+01 -.668E+02 0.154E+03 -.119E+02 0.375E+01 -.124E+02 -.280E-03 -.282E-03 0.403E-03
0.101E+03 -.159E+03 0.343E+02 -.134E+03 0.165E+03 -.530E+02 0.327E+02 -.620E+01 0.187E+02 -.131E-02 0.933E-03 -.434E-04
0.104E+03 0.136E+03 0.169E+01 -.107E+03 -.138E+03 -.196E+01 0.295E+01 0.245E+01 0.269E+00 -.520E-03 -.668E-03 0.191E-03
-.156E+03 0.666E+02 0.157E+02 0.159E+03 -.674E+02 -.151E+02 -.370E+01 0.866E+00 -.592E+00 0.595E-03 -.129E-03 -.932E-04
0.859E+02 -.350E+02 -.141E+03 -.875E+02 0.366E+02 0.143E+03 0.160E+01 -.148E+01 -.251E+01 -.361E-03 0.115E-02 -.336E-03
-.211E+02 -.145E+03 0.396E+02 0.208E+02 0.148E+03 -.397E+02 0.283E+00 -.303E+01 0.104E+00 0.687E-04 0.422E-03 -.235E-03
0.736E+01 0.449E+02 -.223E+02 -.726E+01 -.477E+02 0.239E+02 -.946E-01 0.279E+01 -.157E+01 -.699E-04 -.133E-03 0.519E-04
0.444E+02 0.136E+02 0.271E+02 -.470E+02 -.134E+02 -.291E+02 0.253E+01 -.184E+00 0.191E+01 -.870E-04 -.766E-04 0.556E-04
-.319E+02 0.306E+02 0.311E+02 0.333E+02 -.326E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.101E-03 -.121E-03 -.983E-04
-.419E+02 -.852E+00 -.305E+02 0.438E+02 0.153E+01 0.330E+02 -.185E+01 -.688E+00 -.246E+01 0.169E-03 -.123E-04 0.123E-03
0.488E+02 0.640E+00 -.176E+02 -.520E+02 -.101E+01 0.179E+02 0.319E+01 0.347E+00 -.300E+00 -.569E-04 0.547E-04 0.104E-04
-.962E+01 -.142E+02 -.459E+02 0.111E+02 0.150E+02 0.487E+02 -.142E+01 -.758E+00 -.273E+01 -.701E-05 0.787E-04 0.686E-04
0.284E+02 -.239E+02 0.241E+02 -.312E+02 0.248E+02 -.252E+02 0.284E+01 -.828E+00 0.111E+01 -.132E-04 0.828E-04 -.629E-04
-.291E+02 -.266E+02 0.234E+02 0.315E+02 0.280E+02 -.251E+02 -.230E+01 -.136E+01 0.165E+01 0.175E-04 0.761E-04 -.632E-04
-.167E+02 -.288E+02 -.247E+02 0.170E+02 0.297E+02 0.275E+02 -.331E+00 -.931E+00 -.280E+01 0.190E-04 0.134E-03 0.699E-04
-.705E+02 -.606E+02 0.144E+01 0.777E+02 0.645E+02 -.219E+01 -.725E+01 -.382E+01 0.734E+00 -.803E-03 -.224E-03 0.950E-04
-----------------------------------------------------------------------------------------------
-.204E+02 -.122E+02 -.263E+02 0.000E+00 0.853E-13 -.146E-12 0.204E+02 0.122E+02 0.263E+02 -.229E-02 0.591E-03 -.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62590 2.59296 4.79578 -0.011817 0.000797 -0.000780
5.54847 4.77911 3.49804 -0.006624 -0.024074 -0.008492
3.21705 3.69830 6.82791 0.068023 -0.044009 -0.004481
2.71678 6.32902 6.22174 0.035294 -0.037976 0.032168
3.27296 2.49347 5.71521 0.003330 -0.010179 0.000565
5.95573 3.38628 4.26294 -0.005151 0.003560 -0.008919
2.54118 5.11067 7.32939 -0.011414 0.136146 -0.061040
5.40287 6.41372 3.58979 -0.030163 0.051587 -0.002778
3.31767 1.19874 6.43959 0.004839 -0.031516 0.023567
2.08675 2.58218 4.82301 -0.034637 0.001498 -0.043167
6.62739 2.51498 3.26962 0.017987 -0.037026 0.004255
6.82764 3.71545 5.42386 0.033069 -0.009594 0.034663
1.07576 4.94198 7.46853 -0.063897 -0.019493 0.015777
3.21256 5.46703 8.60658 0.015829 -0.019868 0.054912
4.06833 6.81126 3.06297 0.016574 0.021852 -0.009958
6.49193 7.05809 2.80605 0.010173 0.022541 -0.035694
5.52638 6.87088 5.01337 -0.029233 -0.002524 0.032910
3.58549 6.76106 6.15620 -0.012183 -0.001721 -0.023509
-----------------------------------------------------------------------------------
total drift: 0.014485 -0.006838 0.000790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4437174026 eV
energy without entropy= -90.4604320250 energy(sigma->0) = -90.44928894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.220
2 1.234 2.976 0.005 4.215
3 1.236 2.976 0.005 4.216
4 1.246 2.942 0.011 4.199
5 0.671 0.959 0.310 1.939
6 0.671 0.960 0.311 1.941
7 0.675 0.964 0.300 1.939
8 0.687 0.979 0.206 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.228
User time (sec): 157.372
System time (sec): 0.856
Elapsed time (sec): 158.363
Maximum memory used (kb): 889696.
Average memory used (kb): N/A
Minor page faults: 166984
Major page faults: 0
Voluntary context switches: 2459