./iterations/neb0_image08_iter157_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 03:48:41
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 0.228 0.493- 5 1.64 6 1.64
2 0.586 0.460 0.410- 8 1.65 6 1.65
3 0.317 0.348 0.680- 7 1.65 5 1.65
4 0.377 0.571 0.540- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.611 0.302 0.450- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.600 0.451- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.329 0.096 0.658- 5 1.49
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.707 0.293 0.564- 6 1.50
13 0.157 0.549 0.659- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.320 0.889 0.461- 18 0.75
16 0.465 0.670 0.328- 8 1.49
17 0.607 0.682 0.530- 8 1.49
18 0.274 0.830 0.453- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470663410 0.228474850 0.493326150
0.585940120 0.459530320 0.409772260
0.317242850 0.348441550 0.679668340
0.376968110 0.570934960 0.540312590
0.329978320 0.220229940 0.576933600
0.611199000 0.301527140 0.449564940
0.301375470 0.512151740 0.673212440
0.511245270 0.600407600 0.450659860
0.329165140 0.095532600 0.657680810
0.218349710 0.223169060 0.478893370
0.662822010 0.230021500 0.329831260
0.707386310 0.292627720 0.563671910
0.157330910 0.548583880 0.659227770
0.364434240 0.568446780 0.796393620
0.319507270 0.889462240 0.460901330
0.464719630 0.670340170 0.327606690
0.607375390 0.682462330 0.529984070
0.274383080 0.830173500 0.453416800
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)
0.47066341 0.22847485 0.49332615
0.58594012 0.45953032 0.40977226
0.31724285 0.34844155 0.67966834
0.37696811 0.57093496 0.54031259
0.32997832 0.22022994 0.57693360
0.61119900 0.30152714 0.44956494
0.30137547 0.51215174 0.67321244
0.51124527 0.60040760 0.45065986
0.32916514 0.09553260 0.65768081
0.21834971 0.22316906 0.47889337
0.66282201 0.23002150 0.32983126
0.70738631 0.29262772 0.56367191
0.15733091 0.54858388 0.65922777
0.36443424 0.56844678 0.79639362
0.31950727 0.88946224 0.46090133
0.46471963 0.67034017 0.32760669
0.60737539 0.68246233 0.52998407
0.27438308 0.83017350 0.45341680
position of ions in cartesian coordinates (Angst):
4.70663410 2.28474850 4.93326150
5.85940120 4.59530320 4.09772260
3.17242850 3.48441550 6.79668340
3.76968110 5.70934960 5.40312590
3.29978320 2.20229940 5.76933600
6.11199000 3.01527140 4.49564940
3.01375470 5.12151740 6.73212440
5.11245270 6.00407600 4.50659860
3.29165140 0.95532600 6.57680810
2.18349710 2.23169060 4.78893370
6.62822010 2.30021500 3.29831260
7.07386310 2.92627720 5.63671910
1.57330910 5.48583880 6.59227770
3.64434240 5.68446780 7.96393620
3.19507270 8.89462240 4.60901330
4.64719630 6.70340170 3.27606690
6.07375390 6.82462330 5.29984070
2.74383080 8.30173500 4.53416800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740073E+03 (-0.1427854E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2866.16024492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05592893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00721708
eigenvalues EBANDS = -267.17067742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00725974 eV
energy without entropy = 374.00004266 energy(sigma->0) = 374.00485405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3702651E+03 (-0.3581727E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2866.16024492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05592893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146500
eigenvalues EBANDS = -637.43005765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74212742 eV
energy without entropy = 3.74066243 energy(sigma->0) = 3.74163909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003951E+03 (-0.1000875E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2866.16024492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05592893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01474908
eigenvalues EBANDS = -737.83841288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65294372 eV
energy without entropy = -96.66769280 energy(sigma->0) = -96.65786008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4577133E+01 (-0.4563506E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2866.16024492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05592893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824685
eigenvalues EBANDS = -742.41904414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23007721 eV
energy without entropy = -101.24832406 energy(sigma->0) = -101.23615950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9013008E-01 (-0.9007448E-01)
number of electron 50.0000186 magnetization
augmentation part 2.7041221 magnetization
Broyden mixing:
rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27732E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2866.16024492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05592893
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01789283
eigenvalues EBANDS = -742.50882020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32020729 eV
energy without entropy = -101.33810012 energy(sigma->0) = -101.32617157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8683733E+01 (-0.3104040E+01)
number of electron 50.0000160 magnetization
augmentation part 2.1354633 magnetization
Broyden mixing:
rms(total) = 0.11859E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.13182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2968.29404399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89248869
PAW double counting = 3154.66185215 -3093.05529292
entropy T*S EENTRO = 0.02096398
eigenvalues EBANDS = -637.04781180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63647461 eV
energy without entropy = -92.65743860 energy(sigma->0) = -92.64346261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8587327E+00 (-0.1756045E+00)
number of electron 50.0000158 magnetization
augmentation part 2.0486755 magnetization
Broyden mixing:
rms(total) = 0.47885E+00 rms(broyden)= 0.47879E+00
rms(prec ) = 0.58232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1191 1.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -2994.89013386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07576642
PAW double counting = 4863.90097188 -4802.42112133
entropy T*S EENTRO = 0.01802513
eigenvalues EBANDS = -611.64661940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77774189 eV
energy without entropy = -91.79576702 energy(sigma->0) = -91.78375026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3741613E+00 (-0.5377707E-01)
number of electron 50.0000158 magnetization
augmentation part 2.0679996 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1967 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3010.37716934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36768673
PAW double counting = 5625.36125189 -5563.89254166
entropy T*S EENTRO = 0.01551909
eigenvalues EBANDS = -597.06369659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40358060 eV
energy without entropy = -91.41909969 energy(sigma->0) = -91.40875363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8136348E-01 (-0.1317606E-01)
number of electron 50.0000158 magnetization
augmentation part 2.0699614 magnetization
Broyden mixing:
rms(total) = 0.42082E-01 rms(broyden)= 0.42061E-01
rms(prec ) = 0.84526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4370 1.0965 1.0965 1.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3026.10126299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37299371
PAW double counting = 5929.56328679 -5868.14811649
entropy T*S EENTRO = 0.01534651
eigenvalues EBANDS = -582.20983394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32221712 eV
energy without entropy = -91.33756363 energy(sigma->0) = -91.32733262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8086872E-02 (-0.4378814E-02)
number of electron 50.0000158 magnetization
augmentation part 2.0596251 magnetization
Broyden mixing:
rms(total) = 0.29649E-01 rms(broyden)= 0.29636E-01
rms(prec ) = 0.52163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
2.4837 2.4837 0.9548 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3035.91263073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75800485
PAW double counting = 5941.10446513 -5879.70380888
entropy T*S EENTRO = 0.01591413
eigenvalues EBANDS = -572.76144401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31413024 eV
energy without entropy = -91.33004438 energy(sigma->0) = -91.31943495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4510609E-02 (-0.1204329E-02)
number of electron 50.0000158 magnetization
augmentation part 2.0663204 magnetization
Broyden mixing:
rms(total) = 0.13406E-01 rms(broyden)= 0.13398E-01
rms(prec ) = 0.28946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
2.8032 1.9198 1.9198 0.9566 1.1651 1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3037.12768801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67022642
PAW double counting = 5863.05730830 -5801.61094164
entropy T*S EENTRO = 0.01586027
eigenvalues EBANDS = -571.50877546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31864085 eV
energy without entropy = -91.33450112 energy(sigma->0) = -91.32392761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3021564E-02 (-0.2711742E-03)
number of electron 50.0000158 magnetization
augmentation part 2.0667451 magnetization
Broyden mixing:
rms(total) = 0.10360E-01 rms(broyden)= 0.10359E-01
rms(prec ) = 0.18783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
3.5140 2.5133 2.0416 1.1507 1.1507 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3040.02283720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76709460
PAW double counting = 5880.11235366 -5818.66329518
entropy T*S EENTRO = 0.01580126
eigenvalues EBANDS = -568.71614884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32166242 eV
energy without entropy = -91.33746368 energy(sigma->0) = -91.32692950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3394686E-02 (-0.1280255E-03)
number of electron 50.0000158 magnetization
augmentation part 2.0649321 magnetization
Broyden mixing:
rms(total) = 0.45005E-02 rms(broyden)= 0.44983E-02
rms(prec ) = 0.90761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
4.0854 2.5276 2.1194 0.9420 1.3352 1.1058 1.1892 1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3041.60007396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78049429
PAW double counting = 5878.21226425 -5816.76307073
entropy T*S EENTRO = 0.01587219
eigenvalues EBANDS = -567.15591241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32505710 eV
energy without entropy = -91.34092930 energy(sigma->0) = -91.33034783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3309198E-02 (-0.7253510E-04)
number of electron 50.0000158 magnetization
augmentation part 2.0645482 magnetization
Broyden mixing:
rms(total) = 0.34364E-02 rms(broyden)= 0.34340E-02
rms(prec ) = 0.57526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
5.3787 2.6597 2.3099 1.4635 0.9237 1.0915 1.0915 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.18994265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78457134
PAW double counting = 5883.89389677 -5822.44593657
entropy T*S EENTRO = 0.01595571
eigenvalues EBANDS = -566.57228017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32836630 eV
energy without entropy = -91.34432201 energy(sigma->0) = -91.33368487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1283983E-02 (-0.1888639E-04)
number of electron 50.0000158 magnetization
augmentation part 2.0637949 magnetization
Broyden mixing:
rms(total) = 0.36019E-02 rms(broyden)= 0.36013E-02
rms(prec ) = 0.50477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
5.8498 2.7077 2.3388 1.8954 0.9592 0.9592 1.1167 1.1167 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.44878589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79220589
PAW double counting = 5887.21825310 -5825.77245271
entropy T*S EENTRO = 0.01593121
eigenvalues EBANDS = -566.32017116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32965028 eV
energy without entropy = -91.34558149 energy(sigma->0) = -91.33496069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1354883E-02 (-0.3405363E-04)
number of electron 50.0000158 magnetization
augmentation part 2.0648332 magnetization
Broyden mixing:
rms(total) = 0.17192E-02 rms(broyden)= 0.17166E-02
rms(prec ) = 0.25686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
6.8056 3.1633 2.5437 1.9499 1.1641 1.1641 1.2460 0.9579 0.9579 1.0031
1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.32850114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77940495
PAW double counting = 5880.79896757 -5819.35046051
entropy T*S EENTRO = 0.01587425
eigenvalues EBANDS = -566.43165956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33100517 eV
energy without entropy = -91.34687942 energy(sigma->0) = -91.33629658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4322077E-03 (-0.4997357E-05)
number of electron 50.0000158 magnetization
augmentation part 2.0649385 magnetization
Broyden mixing:
rms(total) = 0.14487E-02 rms(broyden)= 0.14485E-02
rms(prec ) = 0.18998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
6.9255 3.2703 2.5362 2.1535 1.4247 1.0161 1.0161 1.1367 1.1367 0.9167
0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.31606922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77834389
PAW double counting = 5881.44768728 -5819.99934047
entropy T*S EENTRO = 0.01589127
eigenvalues EBANDS = -566.44331938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33143738 eV
energy without entropy = -91.34732864 energy(sigma->0) = -91.33673446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2164760E-03 (-0.4781372E-05)
number of electron 50.0000158 magnetization
augmentation part 2.0650004 magnetization
Broyden mixing:
rms(total) = 0.11949E-02 rms(broyden)= 0.11943E-02
rms(prec ) = 0.15054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.1926 3.7182 2.4780 2.4780 1.7406 0.9825 0.9825 1.1383 1.1383 1.0022
1.0022 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.27664748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77594844
PAW double counting = 5880.77288991 -5819.32418745
entropy T*S EENTRO = 0.01590744
eigenvalues EBANDS = -566.48093399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33165385 eV
energy without entropy = -91.34756129 energy(sigma->0) = -91.33695633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1158688E-03 (-0.1720701E-05)
number of electron 50.0000158 magnetization
augmentation part 2.0647427 magnetization
Broyden mixing:
rms(total) = 0.49212E-03 rms(broyden)= 0.49184E-03
rms(prec ) = 0.64175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
7.5431 4.2630 2.6957 2.3932 1.8570 0.9602 0.9602 1.1546 1.1546 1.0152
1.0152 0.9538 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.29488590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77750657
PAW double counting = 5881.81790556 -5820.36976912
entropy T*S EENTRO = 0.01590671
eigenvalues EBANDS = -566.46380281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33176972 eV
energy without entropy = -91.34767643 energy(sigma->0) = -91.33707196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3281730E-04 (-0.6326841E-06)
number of electron 50.0000158 magnetization
augmentation part 2.0646255 magnetization
Broyden mixing:
rms(total) = 0.26729E-03 rms(broyden)= 0.26703E-03
rms(prec ) = 0.37000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9906
7.6825 4.5046 2.6014 2.6014 1.8798 0.9955 0.9955 1.3925 1.1191 1.1191
1.1134 1.1134 0.9144 0.9144 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.30514934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77831136
PAW double counting = 5882.26054362 -5820.81254049
entropy T*S EENTRO = 0.01590438
eigenvalues EBANDS = -566.45424135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33180254 eV
energy without entropy = -91.34770691 energy(sigma->0) = -91.33710400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2572567E-04 (-0.3621876E-06)
number of electron 50.0000158 magnetization
augmentation part 2.0646318 magnetization
Broyden mixing:
rms(total) = 0.97317E-04 rms(broyden)= 0.97095E-04
rms(prec ) = 0.14886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0248
7.9256 4.8530 2.7744 2.7744 2.1413 1.8554 0.9936 0.9936 1.1361 1.1361
1.0649 1.0649 0.9232 0.9232 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.29690341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77795682
PAW double counting = 5882.06873160 -5820.62066396
entropy T*S EENTRO = 0.01589994
eigenvalues EBANDS = -566.46221852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33182826 eV
energy without entropy = -91.34772820 energy(sigma->0) = -91.33712824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9518942E-05 (-0.2052244E-06)
number of electron 50.0000158 magnetization
augmentation part 2.0646318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55021808
-Hartree energ DENC = -3042.29538975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77789965
PAW double counting = 5882.03595437 -5820.58785271
entropy T*S EENTRO = 0.01589930
eigenvalues EBANDS = -566.46371792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33183778 eV
energy without entropy = -91.34773708 energy(sigma->0) = -91.33713755
--------------------------------------------------------------------------------------------------------
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 -79.6860 2 -79.7071 3 -79.6930 4 -79.7473 5 -93.1354
6 -93.1699 7 -93.1619 8 -93.1716 9 -39.7165 10 -39.6632
11 -39.6669 12 -39.6335 13 -39.6673 14 -39.6925 15 -40.4540
16 -39.6794 17 -39.6662 18 -40.4596
E-fermi : -5.7191 XC(G=0): -2.6030 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3200 2.00000
2 -23.7844 2.00000
3 -23.7795 2.00000
4 -23.2291 2.00000
5 -14.3023 2.00000
6 -13.1666 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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-16.764 20.570 0.039 0.025 -0.001 -0.050 -0.032 0.001
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-0.020 0.025 0.012 -10.246 0.062 -0.017 12.656 -0.082
0.001 -0.001 -0.039 0.062 -10.353 0.052 -0.082 12.799
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.053 -0.084 0.427 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 211.92376 1173.57459 -310.95019 -21.28690 -48.55253 -728.56210
Hartree 888.82798 1636.47329 516.99601 -26.57337 -34.77046 -474.00763
E(xc) -204.43282 -203.95731 -204.80936 0.10737 -0.01928 -0.61620
Local -1676.74029 -3368.83770 -796.76814 52.38372 82.54005 1178.89210
n-local 14.50711 14.24967 14.89214 -0.75426 -0.05378 1.07770
augment 7.60579 7.02287 8.01920 -0.03696 0.04644 0.74099
Kinetic 747.53645 730.68842 762.06544 -3.73234 0.91275 21.85449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2389763 -3.2531176 -3.0218425 0.1072494 0.1031855 -0.6206362
in kB -5.1894144 -5.2120712 -4.8415276 0.1718325 0.1653215 -0.9943693
external PRESSURE = -5.0810044 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.177E+03 0.640E+02 0.312E+02 -.190E+03 -.721E+02 -.199E+00 0.126E+02 0.807E+01 0.126E-03 -.160E-03 0.949E-04
-.153E+03 -.506E+02 0.147E+03 0.163E+03 0.536E+02 -.163E+03 -.944E+01 -.312E+01 0.158E+02 0.268E-03 0.208E-03 -.387E-03
0.900E+02 0.649E+02 -.196E+03 -.891E+02 -.718E+02 0.217E+03 -.993E+00 0.695E+01 -.209E+02 -.193E-03 0.309E-04 0.403E-03
0.884E+02 -.147E+03 0.210E+02 -.100E+03 0.153E+03 -.299E+02 0.118E+02 -.601E+01 0.888E+01 0.352E-05 0.317E-03 0.114E-03
0.115E+03 0.143E+03 -.833E+01 -.118E+03 -.145E+03 0.774E+01 0.255E+01 0.214E+01 0.598E+00 -.565E-03 0.483E-04 0.546E-03
-.164E+03 0.860E+02 0.366E+02 0.167E+03 -.880E+02 -.365E+02 -.321E+01 0.194E+01 -.117E+00 0.469E-03 0.640E-03 -.281E-03
0.103E+03 -.965E+02 -.135E+03 -.104E+03 0.982E+02 0.137E+03 0.133E+01 -.170E+01 -.169E+01 0.641E-05 -.146E-03 0.202E-03
-.670E+02 -.158E+03 0.652E+02 0.680E+02 0.161E+03 -.656E+02 -.935E+00 -.318E+01 0.422E+00 0.199E-03 -.234E-03 -.149E-03
0.996E+01 0.423E+02 -.274E+02 -.998E+01 -.450E+02 0.291E+02 0.191E-01 0.269E+01 -.174E+01 -.380E-04 -.508E-04 0.490E-04
0.446E+02 0.146E+02 0.291E+02 -.470E+02 -.146E+02 -.312E+02 0.238E+01 -.569E-01 0.211E+01 -.468E-04 -.919E-05 0.278E-04
-.285E+02 0.270E+02 0.391E+02 0.295E+02 -.285E+02 -.417E+02 -.110E+01 0.155E+01 0.258E+01 0.319E-04 0.103E-05 -.512E-04
-.437E+02 0.118E+02 -.293E+02 0.457E+02 -.119E+02 0.316E+02 -.201E+01 0.205E+00 -.238E+01 0.426E-04 0.321E-04 0.268E-04
0.501E+02 -.185E+02 -.906E+01 -.530E+02 0.192E+02 0.882E+01 0.305E+01 -.773E+00 0.315E+00 0.922E-05 -.565E-05 0.562E-04
-.802E+01 -.241E+02 -.483E+02 0.927E+01 0.253E+02 0.508E+02 -.134E+01 -.118E+01 -.260E+01 -.956E-06 0.167E-04 0.323E-04
-.280E+01 -.189E+02 0.493E+01 0.589E+01 0.230E+02 -.442E+01 -.305E+01 -.401E+01 -.502E+00 0.780E-05 -.360E-04 0.213E-04
0.601E+01 -.305E+02 0.439E+02 -.690E+01 0.319E+02 -.465E+02 0.102E+01 -.151E+01 0.262E+01 0.298E-04 0.204E-04 -.227E-04
-.361E+02 -.360E+02 -.174E+02 0.381E+02 0.377E+02 0.190E+02 -.203E+01 -.172E+01 -.167E+01 -.344E-04 0.866E-06 -.102E-04
0.258E+02 0.427E+01 0.992E+01 -.289E+02 -.835E+01 -.104E+02 0.307E+01 0.403E+01 0.510E+00 0.674E-04 0.409E-04 0.308E-04
-----------------------------------------------------------------------------------------------
-.905E+00 -.884E+01 -.103E+02 -.320E-13 0.462E-13 -.888E-14 0.943E+00 0.885E+01 0.103E+02 0.383E-03 0.715E-03 0.703E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70663 2.28475 4.93326 0.110665 -0.035486 -0.061005
5.85940 4.59530 4.09772 -0.009760 -0.095654 0.017727
3.17243 3.48442 6.79668 -0.047421 -0.025965 0.048280
3.76968 5.70935 5.40313 0.048736 0.047093 -0.049962
3.29978 2.20230 5.76934 0.069855 0.054017 0.007981
6.11199 3.01527 4.49565 -0.070117 -0.018502 0.002812
3.01375 5.12152 6.73212 -0.071843 0.045776 0.083530
5.11245 6.00408 4.50660 0.032574 -0.011384 -0.002974
3.29165 0.95533 6.57681 0.006325 0.033880 0.026274
2.18350 2.23169 4.78893 -0.064515 -0.012646 -0.028876
6.62822 2.30021 3.29831 -0.012639 0.085032 0.008018
7.07386 2.92628 5.63672 -0.054536 0.070031 -0.058422
1.57331 5.48584 6.59228 0.080660 -0.030597 0.081752
3.64434 5.68447 7.96394 -0.091456 -0.052084 -0.069829
3.19507 8.89462 4.60901 0.027835 0.087167 0.005054
4.64720 6.70340 3.27607 0.137628 -0.104553 0.028264
6.07375 6.82462 5.29984 -0.038765 0.005316 -0.033268
2.74383 8.30174 4.53417 -0.053225 -0.041441 -0.005355
-----------------------------------------------------------------------------------
total drift: 0.038229 0.008857 0.003082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3318377818 eV
energy without entropy= -91.3477370827 energy(sigma->0) = -91.33713755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.235 2.971 0.005 4.211
3 1.238 2.968 0.005 4.211
4 1.234 2.981 0.005 4.220
5 0.672 0.957 0.307 1.936
6 0.670 0.949 0.303 1.922
7 0.673 0.955 0.306 1.934
8 0.672 0.952 0.305 1.929
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.395
User time (sec): 157.635
System time (sec): 0.760
Elapsed time (sec): 158.585
Maximum memory used (kb): 888500.
Average memory used (kb): N/A
Minor page faults: 141286
Major page faults: 0
Voluntary context switches: 2346