iterations/neb0_image09_iter273_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 09:14:43
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 0.473 0.212 0.495- 5 1.64 6 1.65
2 0.571 0.450 0.410- 6 1.64 8 1.64
3 0.322 0.352 0.673- 7 1.64 5 1.65
4 0.374 0.582 0.540- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.607 0.294 0.447- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.099 0.675- 5 1.49
10 0.219 0.209 0.486- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.291 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.796- 7 1.49
15 0.313 0.919 0.437- 18 0.76
16 0.478 0.671 0.329- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.276 0.859 0.463- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472555450 0.211612630 0.494875070
0.571312740 0.449563970 0.409944860
0.322475670 0.351552520 0.672835950
0.374234150 0.581760920 0.540108540
0.333236030 0.214486180 0.581863830
0.606803940 0.293937860 0.446897280
0.300496080 0.514068800 0.670853880
0.512229670 0.597005700 0.452658080
0.334146050 0.098968360 0.675243080
0.218903380 0.209161510 0.486323400
0.658446110 0.228829880 0.323930900
0.707174620 0.290884990 0.557240300
0.155586490 0.545464190 0.660307090
0.360338190 0.567353740 0.796100230
0.313321000 0.919423310 0.437074480
0.477968260 0.670507320 0.328548620
0.615214230 0.668614700 0.533032490
0.275644140 0.859321300 0.463219590
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)
0.47255545 0.21161263 0.49487507
0.57131274 0.44956397 0.40994486
0.32247567 0.35155252 0.67283595
0.37423415 0.58176092 0.54010854
0.33323603 0.21448618 0.58186383
0.60680394 0.29393786 0.44689728
0.30049608 0.51406880 0.67085388
0.51222967 0.59700570 0.45265808
0.33414605 0.09896836 0.67524308
0.21890338 0.20916151 0.48632340
0.65844611 0.22882988 0.32393090
0.70717462 0.29088499 0.55724030
0.15558649 0.54546419 0.66030709
0.36033819 0.56735374 0.79610023
0.31332100 0.91942331 0.43707448
0.47796826 0.67050732 0.32854862
0.61521423 0.66861470 0.53303249
0.27564414 0.85932130 0.46321959
position of ions in cartesian coordinates (Angst):
4.72555450 2.11612630 4.94875070
5.71312740 4.49563970 4.09944860
3.22475670 3.51552520 6.72835950
3.74234150 5.81760920 5.40108540
3.33236030 2.14486180 5.81863830
6.06803940 2.93937860 4.46897280
3.00496080 5.14068800 6.70853880
5.12229670 5.97005700 4.52658080
3.34146050 0.98968360 6.75243080
2.18903380 2.09161510 4.86323400
6.58446110 2.28829880 3.23930900
7.07174620 2.90884990 5.57240300
1.55586490 5.45464190 6.60307090
3.60338190 5.67353740 7.96100230
3.13321000 9.19423310 4.37074480
4.77968260 6.70507320 3.28548620
6.15214230 6.68614700 5.33032490
2.75644140 8.59321300 4.63219590
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4057 (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) : 0.3739907E+03 (-0.1428066E+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 = 1066.31850607
-Hartree energ DENC = -2857.77992808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04312928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02076698
eigenvalues EBANDS = -267.33660816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.99068407 eV
energy without entropy = 373.96991709 energy(sigma->0) = 373.98376175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707286E+03 (-0.3580885E+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 = 1066.31850607
-Hartree energ DENC = -2857.77992808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04312928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145609
eigenvalues EBANDS = -638.04587754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26210380 eV
energy without entropy = 3.26064771 energy(sigma->0) = 3.26161844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9991529E+02 (-0.9958680E+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 = 1066.31850607
-Hartree energ DENC = -2857.77992808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04312928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01407663
eigenvalues EBANDS = -737.97378757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65318568 eV
energy without entropy = -96.66726232 energy(sigma->0) = -96.65787790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4611012E+01 (-0.4600146E+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 = 1066.31850607
-Hartree energ DENC = -2857.77992808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04312928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01732695
eigenvalues EBANDS = -742.58804952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26419731 eV
energy without entropy = -101.28152427 energy(sigma->0) = -101.26997296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9125969E-01 (-0.9122235E-01)
number of electron 50.0000108 magnetization
augmentation part 2.7025254 magnetization
Broyden mixing:
rms(total) = 0.22702E+01 rms(broyden)= 0.22694E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -2857.77992808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04312928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01700524
eigenvalues EBANDS = -742.67898750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35545700 eV
energy without entropy = -101.37246224 energy(sigma->0) = -101.36112541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8677676E+01 (-0.3097267E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1335238 magnetization
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -2959.80523832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88815200
PAW double counting = 3157.22352879 -3095.61878655
entropy T*S EENTRO = 0.01740248
eigenvalues EBANDS = -637.33649689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67778123 eV
energy without entropy = -92.69518371 energy(sigma->0) = -92.68358206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8678782E+00 (-0.1714741E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0476477 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47924E+00
rms(prec ) = 0.58274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1147 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -2986.13093067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07144822
PAW double counting = 4873.66662012 -4812.18734775
entropy T*S EENTRO = 0.01524345
eigenvalues EBANDS = -612.19859365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80990302 eV
energy without entropy = -91.82514647 energy(sigma->0) = -91.81498417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3748931E+00 (-0.5442276E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0663957 magnetization
Broyden mixing:
rms(total) = 0.16224E+00 rms(broyden)= 0.16222E+00
rms(prec ) = 0.22093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1933 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3001.68599090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37652568
PAW double counting = 5644.79717550 -5583.33062981
entropy T*S EENTRO = 0.01393801
eigenvalues EBANDS = -597.55968570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43500996 eV
energy without entropy = -91.44894796 energy(sigma->0) = -91.43965596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8063636E-01 (-0.1315661E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0685970 magnetization
Broyden mixing:
rms(total) = 0.42095E-01 rms(broyden)= 0.42074E-01
rms(prec ) = 0.84637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.4363 1.0969 1.0969 1.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3017.37004223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38038752
PAW double counting = 5944.32156445 -5882.90835270
entropy T*S EENTRO = 0.01390883
eigenvalues EBANDS = -582.74549674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35437360 eV
energy without entropy = -91.36828243 energy(sigma->0) = -91.35900988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8140335E-02 (-0.4438544E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0579629 magnetization
Broyden mixing:
rms(total) = 0.30106E-01 rms(broyden)= 0.30094E-01
rms(prec ) = 0.52730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
2.4820 2.4820 0.9481 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3027.17655035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76748119
PAW double counting = 5957.87976752 -5896.48154306
entropy T*S EENTRO = 0.01420340
eigenvalues EBANDS = -573.30324922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34623326 eV
energy without entropy = -91.36043666 energy(sigma->0) = -91.35096773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4629492E-02 (-0.1270248E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0653521 magnetization
Broyden mixing:
rms(total) = 0.13995E-01 rms(broyden)= 0.13987E-01
rms(prec ) = 0.29378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
2.8219 1.9681 1.9681 0.9425 1.1515 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3028.33235266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67322841
PAW double counting = 5878.46918977 -5817.02394814
entropy T*S EENTRO = 0.01413596
eigenvalues EBANDS = -572.10477336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35086275 eV
energy without entropy = -91.36499871 energy(sigma->0) = -91.35557474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3057232E-02 (-0.2817803E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0657507 magnetization
Broyden mixing:
rms(total) = 0.11238E-01 rms(broyden)= 0.11237E-01
rms(prec ) = 0.19139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
3.6675 2.5365 2.0861 1.1552 1.1552 0.9524 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3031.35489860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77290357
PAW double counting = 5895.21349431 -5833.76527681
entropy T*S EENTRO = 0.01411947
eigenvalues EBANDS = -569.18791920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35391999 eV
energy without entropy = -91.36803946 energy(sigma->0) = -91.35862648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3695309E-02 (-0.2004093E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0624832 magnetization
Broyden mixing:
rms(total) = 0.44731E-02 rms(broyden)= 0.44682E-02
rms(prec ) = 0.85953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
4.6307 2.5718 2.1967 1.5495 1.1467 1.1467 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.09845790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79732843
PAW double counting = 5899.23325803 -5837.78818136
entropy T*S EENTRO = 0.01416661
eigenvalues EBANDS = -567.46938637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35761530 eV
energy without entropy = -91.37178190 energy(sigma->0) = -91.36233750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3220580E-02 (-0.5095862E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0629863 magnetization
Broyden mixing:
rms(total) = 0.27533E-02 rms(broyden)= 0.27520E-02
rms(prec ) = 0.47757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
5.6754 2.7080 2.3220 1.6823 0.9297 1.0647 1.0647 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.51409465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79326135
PAW double counting = 5901.13504035 -5839.68903057
entropy T*S EENTRO = 0.01417239
eigenvalues EBANDS = -567.05384201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083588 eV
energy without entropy = -91.37500827 energy(sigma->0) = -91.36556001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1486179E-02 (-0.1194614E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0626825 magnetization
Broyden mixing:
rms(total) = 0.24714E-02 rms(broyden)= 0.24711E-02
rms(prec ) = 0.36825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
6.2897 2.7842 2.1978 2.1978 1.1630 1.1630 0.9545 0.9545 1.2562 1.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.68421549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79638185
PAW double counting = 5901.54552876 -5840.10105865
entropy T*S EENTRO = 0.01417048
eigenvalues EBANDS = -566.88678627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36232205 eV
energy without entropy = -91.37649253 energy(sigma->0) = -91.36704555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1232935E-02 (-0.2554905E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0635762 magnetization
Broyden mixing:
rms(total) = 0.18365E-02 rms(broyden)= 0.18349E-02
rms(prec ) = 0.24651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
6.8182 3.1857 2.5217 2.0308 0.9336 0.9336 1.1535 1.1560 1.1560 1.0669
1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.54596501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78415810
PAW double counting = 5895.52920036 -5834.08233049
entropy T*S EENTRO = 0.01415562
eigenvalues EBANDS = -567.01643083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36355499 eV
energy without entropy = -91.37771060 energy(sigma->0) = -91.36827353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1494504E-03 (-0.2545692E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0635304 magnetization
Broyden mixing:
rms(total) = 0.11995E-02 rms(broyden)= 0.11993E-02
rms(prec ) = 0.16026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.1760 3.5157 2.6111 2.1471 1.6087 1.2234 1.2234 1.1369 1.1369 0.9378
0.9378 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.57618219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78569796
PAW double counting = 5897.34014854 -5835.89387941
entropy T*S EENTRO = 0.01416181
eigenvalues EBANDS = -566.98730842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36370444 eV
energy without entropy = -91.37786625 energy(sigma->0) = -91.36842504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2558447E-03 (-0.6175673E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0633143 magnetization
Broyden mixing:
rms(total) = 0.98936E-03 rms(broyden)= 0.98845E-03
rms(prec ) = 0.12740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0427
7.3916 4.1538 2.5231 2.5231 1.8366 1.1392 1.1392 1.0517 1.0517 0.9147
0.9147 0.9582 0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.55806256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78541454
PAW double counting = 5897.94517901 -5836.49901623
entropy T*S EENTRO = 0.01416793
eigenvalues EBANDS = -567.00530024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36396028 eV
energy without entropy = -91.37812821 energy(sigma->0) = -91.36868293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5929020E-04 (-0.7318582E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0632987 magnetization
Broyden mixing:
rms(total) = 0.46953E-03 rms(broyden)= 0.46948E-03
rms(prec ) = 0.61225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
7.6910 4.4031 2.6953 2.4759 1.9278 1.0983 1.0983 1.1600 1.1600 1.0815
1.0815 0.9463 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.54233755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78477617
PAW double counting = 5897.82221735 -5836.37604346
entropy T*S EENTRO = 0.01416441
eigenvalues EBANDS = -567.02045374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36401957 eV
energy without entropy = -91.37818398 energy(sigma->0) = -91.36874104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3638269E-04 (-0.1803708E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0631903 magnetization
Broyden mixing:
rms(total) = 0.45807E-03 rms(broyden)= 0.45748E-03
rms(prec ) = 0.58955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
7.7654 4.6678 2.6557 2.6557 1.8198 1.8198 0.9888 0.9888 1.1550 1.1550
1.1076 1.1076 0.9201 0.9201 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.55574219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78573499
PAW double counting = 5898.24765270 -5836.80171818
entropy T*S EENTRO = 0.01416206
eigenvalues EBANDS = -567.00780260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36405596 eV
energy without entropy = -91.37821802 energy(sigma->0) = -91.36877664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1473275E-04 (-0.2931332E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0632068 magnetization
Broyden mixing:
rms(total) = 0.34349E-03 rms(broyden)= 0.34347E-03
rms(prec ) = 0.43451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0516
7.9444 4.9195 2.9572 2.6220 2.0960 1.9452 1.0302 1.0302 1.1794 1.1794
1.1192 1.1192 0.9327 0.9327 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.55301268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78548544
PAW double counting = 5898.24828261 -5836.80231051
entropy T*S EENTRO = 0.01416299
eigenvalues EBANDS = -567.01033580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36407069 eV
energy without entropy = -91.37823368 energy(sigma->0) = -91.36879169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3068969E-05 (-0.2367424E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0632068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.31850607
-Hartree energ DENC = -3033.55327959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78554457
PAW double counting = 5898.33699890 -5836.89103171
entropy T*S EENTRO = 0.01416414
eigenvalues EBANDS = -567.01012734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36407376 eV
energy without entropy = -91.37823790 energy(sigma->0) = -91.36879514
--------------------------------------------------------------------------------------------------------
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 -79.6939 2 -79.7306 3 -79.7450 4 -79.7552 5 -93.1565
6 -93.1420 7 -93.1690 8 -93.1530 9 -39.6769 10 -39.6628
11 -39.6694 12 -39.6307 13 -39.7121 14 -39.6936 15 -40.3825
16 -39.6782 17 -39.6688 18 -40.3829
E-fermi : -5.7073 XC(G=0): -2.6039 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8088 2.00000
3 -23.7995 2.00000
4 -23.2577 2.00000
5 -14.3179 2.00000
6 -13.0903 2.00000
7 -13.0721 2.00000
8 -11.0978 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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-16.763 20.570 0.051 0.024 -0.004 -0.065 -0.031 0.005
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-0.019 0.024 0.011 -10.252 0.064 -0.015 12.665 -0.085
0.003 -0.004 -0.036 0.064 -10.348 0.048 -0.085 12.793
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total augmentation occupancy for first ion, spin component: 1
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0.140 0.131 2.258 -0.027 0.070 0.276 -0.016 0.049
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-0.005 -0.002 0.049 -0.087 0.415 0.014 -0.024 0.078
------------------------ 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 140.98928 1253.26043 -327.93331 -42.61454 -35.96457 -724.58650
Hartree 834.71731 1693.10329 505.72735 -36.04215 -23.36847 -468.54865
E(xc) -204.53414 -203.90118 -204.85130 0.05863 -0.06368 -0.64403
Local -1554.13299 -3502.14659 -769.35666 80.84653 56.66731 1168.21884
n-local 14.95754 13.81097 15.38356 -0.48642 0.05589 0.91682
augment 7.61677 6.95431 8.01281 0.01461 0.05535 0.78173
Kinetic 749.72067 728.51028 762.35326 -1.87368 2.67643 23.73160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1325211 -2.8754454 -3.1312275 -0.0970390 0.0582641 -0.1301884
in kB -5.0188542 -4.6069735 -5.0167818 -0.1554738 0.0933494 -0.2085850
external PRESSURE = -4.8808698 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.351E+02 0.184E+03 0.575E+02 0.363E+02 -.200E+03 -.653E+02 -.117E+01 0.165E+02 0.779E+01 0.125E-04 0.261E-03 0.144E-03
-.131E+03 -.445E+02 0.152E+03 0.136E+03 0.465E+02 -.168E+03 -.450E+01 -.185E+01 0.161E+02 0.105E-03 0.112E-03 -.353E-04
0.846E+02 0.556E+02 -.184E+03 -.823E+02 -.612E+02 0.202E+03 -.232E+01 0.549E+01 -.183E+02 -.100E-03 0.361E-04 0.278E-03
0.917E+02 -.159E+03 0.205E+02 -.105E+03 0.169E+03 -.290E+02 0.130E+02 -.102E+02 0.856E+01 0.224E-03 0.746E-05 0.656E-04
0.114E+03 0.137E+03 -.202E+02 -.117E+03 -.140E+03 0.200E+02 0.246E+01 0.250E+01 0.179E+00 0.140E-03 0.236E-03 0.140E-03
-.165E+03 0.815E+02 0.414E+02 0.168E+03 -.827E+02 -.415E+02 -.340E+01 0.114E+01 0.155E+00 -.195E-03 0.480E-04 0.250E-04
0.105E+03 -.922E+02 -.131E+03 -.107E+03 0.938E+02 0.134E+03 0.163E+01 -.146E+01 -.245E+01 0.999E-04 -.267E-03 0.104E-03
-.781E+02 -.153E+03 0.617E+02 0.796E+02 0.156E+03 -.624E+02 -.135E+01 -.322E+01 0.606E+00 0.159E-05 -.906E-04 -.857E-05
0.927E+01 0.403E+02 -.321E+02 -.926E+01 -.428E+02 0.342E+02 -.262E-01 0.250E+01 -.202E+01 -.231E-04 -.122E-04 0.322E-04
0.450E+02 0.154E+02 0.268E+02 -.474E+02 -.156E+02 -.288E+02 0.241E+01 0.121E+00 0.203E+01 -.195E-05 0.142E-04 0.279E-04
-.287E+02 0.251E+02 0.405E+02 0.298E+02 -.265E+02 -.432E+02 -.112E+01 0.141E+01 0.267E+01 0.798E-05 0.345E-05 -.366E-04
-.452E+02 0.993E+01 -.279E+02 0.473E+02 -.998E+01 0.302E+02 -.212E+01 0.739E-01 -.232E+01 -.223E-05 0.275E-04 0.159E-04
0.504E+02 -.169E+02 -.960E+01 -.536E+02 0.176E+02 0.937E+01 0.311E+01 -.676E+00 0.227E+00 -.385E-05 -.230E-04 0.551E-04
-.704E+01 -.233E+02 -.490E+02 0.832E+01 0.245E+02 0.516E+02 -.128E+01 -.113E+01 -.269E+01 0.565E-05 -.601E-06 0.375E-04
-.225E+00 -.129E+02 0.162E+02 0.262E+01 0.167E+02 -.179E+02 -.248E+01 -.394E+01 0.174E+01 0.208E-04 -.317E-04 0.237E-04
0.225E+01 -.313E+02 0.437E+02 -.299E+01 0.329E+02 -.464E+02 0.757E+00 -.161E+01 0.271E+01 0.241E-04 0.149E-04 -.250E-04
-.387E+02 -.333E+02 -.179E+02 0.409E+02 0.348E+02 0.196E+02 -.219E+01 -.152E+01 -.169E+01 -.246E-04 -.840E-05 -.346E-05
0.226E+02 0.896E+01 0.605E-01 -.250E+02 -.128E+02 0.160E+01 0.249E+01 0.397E+01 -.172E+01 0.518E-04 0.192E-04 0.161E-04
-----------------------------------------------------------------------------------------------
-.389E+01 -.816E+01 -.115E+02 0.746E-13 0.551E-13 -.151E-13 0.387E+01 0.815E+01 0.115E+02 0.343E-03 0.347E-03 0.855E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72555 2.11613 4.94875 0.052985 0.071795 -0.017331
5.71313 4.49564 4.09945 -0.054390 0.142219 0.004146
3.22476 3.51553 6.72836 0.024330 -0.167423 -0.064691
3.74234 5.81761 5.40109 -0.099087 -0.038315 0.120354
3.33236 2.14486 5.81864 -0.014664 0.027934 0.044023
6.06804 2.93938 4.46897 -0.008063 -0.136060 0.040667
3.00496 5.14069 6.70854 0.017462 0.111010 -0.025779
5.12230 5.97006 4.52658 0.099288 -0.049527 -0.082515
3.34146 0.98968 6.75243 -0.013506 0.022017 -0.007615
2.18903 2.09162 4.86323 0.013106 -0.009973 0.024800
6.58446 2.28830 3.23931 -0.009680 -0.009565 -0.001898
7.07175 2.90885 5.57240 -0.018156 0.016547 -0.011655
1.55586 5.45464 6.60307 -0.004580 0.000090 -0.006668
3.60338 5.67354 7.96100 0.001962 0.023433 0.002619
3.13321 9.19423 4.37074 -0.081045 -0.124113 0.037735
4.77968 6.70507 3.28549 0.015586 -0.003672 -0.026394
6.15214 6.68615 5.33032 -0.003261 -0.004588 0.025439
2.75644 8.59321 4.63220 0.081713 0.128190 -0.055238
-----------------------------------------------------------------------------------
total drift: -0.020103 -0.009548 0.015832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3640737585 eV
energy without entropy= -91.3782379021 energy(sigma->0) = -91.36879514
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.234 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.672 0.953 0.304 1.930
6 0.671 0.955 0.307 1.934
7 0.673 0.957 0.307 1.937
8 0.672 0.956 0.307 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.927
User time (sec): 158.047
System time (sec): 0.880
Elapsed time (sec): 159.204
Maximum memory used (kb): 889792.
Average memory used (kb): N/A
Minor page faults: 171177
Major page faults: 0
Voluntary context switches: 2824