./iterations/neb0_image05_iter98_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 01:02:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.420- 6 1.63 8 1.70
3 0.326 0.357 0.674- 7 1.62 5 1.66
4 0.340 0.595 0.543- 18 1.00 7 1.68 8 2.06
5 0.332 0.223 0.575- 10 1.48 9 1.49 1 1.63 3 1.66
6 0.591 0.333 0.447- 11 1.49 12 1.49 2 1.63 1 1.66
7 0.288 0.514 0.681- 14 1.48 13 1.48 3 1.62 4 1.68
8 0.502 0.649 0.428- 16 1.48 17 1.49 15 1.58 2 1.70 4 2.06
9 0.327 0.101 0.660- 5 1.49
10 0.215 0.230 0.484- 5 1.48
11 0.650 0.279 0.321- 6 1.49
12 0.690 0.330 0.558- 6 1.49
13 0.142 0.540 0.675- 7 1.48
14 0.358 0.575 0.797- 7 1.48
15 0.406 0.775 0.435- 8 1.58
16 0.530 0.675 0.285- 8 1.48
17 0.601 0.697 0.529- 8 1.49
18 0.313 0.690 0.529- 4 1.00
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)
0.471037650 0.226096610 0.490171520
0.531678570 0.482083070 0.420098290
0.326164500 0.356665020 0.673832880
0.339657170 0.595119200 0.543004520
0.331788920 0.223310470 0.575085580
0.590775720 0.332626410 0.446837610
0.287558980 0.514270070 0.681230130
0.501627020 0.649289860 0.427960400
0.326756840 0.101479410 0.659874100
0.214922770 0.230443640 0.483870460
0.649516010 0.279223240 0.321240860
0.689860960 0.330414270 0.558457680
0.141671030 0.539556090 0.674858150
0.357980130 0.574758830 0.796748400
0.405829020 0.775077870 0.434955050
0.529581100 0.674918880 0.284804390
0.600517760 0.696908220 0.529034330
0.313161970 0.690276780 0.528993650
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)
0.47103765 0.22609661 0.49017152
0.53167857 0.48208307 0.42009829
0.32616450 0.35666502 0.67383288
0.33965717 0.59511920 0.54300452
0.33178892 0.22331047 0.57508558
0.59077572 0.33262641 0.44683761
0.28755898 0.51427007 0.68123013
0.50162702 0.64928986 0.42796040
0.32675684 0.10147941 0.65987410
0.21492277 0.23044364 0.48387046
0.64951601 0.27922324 0.32124086
0.68986096 0.33041427 0.55845768
0.14167103 0.53955609 0.67485815
0.35798013 0.57475883 0.79674840
0.40582902 0.77507787 0.43495505
0.52958110 0.67491888 0.28480439
0.60051776 0.69690822 0.52903433
0.31316197 0.69027678 0.52899365
position of ions in cartesian coordinates (Angst):
4.71037650 2.26096610 4.90171520
5.31678570 4.82083070 4.20098290
3.26164500 3.56665020 6.73832880
3.39657170 5.95119200 5.43004520
3.31788920 2.23310470 5.75085580
5.90775720 3.32626410 4.46837610
2.87558980 5.14270070 6.81230130
5.01627020 6.49289860 4.27960400
3.26756840 1.01479410 6.59874100
2.14922770 2.30443640 4.83870460
6.49516010 2.79223240 3.21240860
6.89860960 3.30414270 5.58457680
1.41671030 5.39556090 6.74858150
3.57980130 5.74758830 7.96748400
4.05829020 7.75077870 4.34955050
5.29581100 6.74918880 2.84804390
6.00517760 6.96908220 5.29034330
3.13161970 6.90276780 5.28993650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3735611E+03 (-0.1430825E+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 = 1135.01851386
-Hartree energ DENC = -2927.18568853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62800817
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00199306
eigenvalues EBANDS = -267.62256176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.56109667 eV
energy without entropy = 373.56308973 energy(sigma->0) = 373.56176102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3704224E+03 (-0.3581233E+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 = 1135.01851386
-Hartree energ DENC = -2927.18568853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62800817
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00581261
eigenvalues EBANDS = -638.05273367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13873043 eV
energy without entropy = 3.13291782 energy(sigma->0) = 3.13679289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9738960E+02 (-0.9704295E+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 = 1135.01851386
-Hartree energ DENC = -2927.18568853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62800817
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176523
eigenvalues EBANDS = -735.44828738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.25087067 eV
energy without entropy = -94.26263589 energy(sigma->0) = -94.25479241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4554971E+01 (-0.4543730E+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 = 1135.01851386
-Hartree energ DENC = -2927.18568853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62800817
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -740.00309125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80584204 eV
energy without entropy = -98.81743976 energy(sigma->0) = -98.80970794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9861237E-01 (-0.9855952E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6599158 magnetization
Broyden mixing:
rms(total) = 0.21902E+01 rms(broyden)= 0.21892E+01
rms(prec ) = 0.26932E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -2927.18568853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62800817
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -740.10170328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90445441 eV
energy without entropy = -98.91605180 energy(sigma->0) = -98.90832020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8354684E+01 (-0.2860960E+01)
number of electron 50.0000047 magnetization
augmentation part 2.1143832 magnetization
Broyden mixing:
rms(total) = 0.11217E+01 rms(broyden)= 0.11213E+01
rms(prec ) = 0.12634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3025.91998483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12755626
PAW double counting = 3067.68718515 -3006.02295500
entropy T*S EENTRO = 0.01650026
eigenvalues EBANDS = -638.09173762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54977075 eV
energy without entropy = -90.56627100 energy(sigma->0) = -90.55527083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8899851E+00 (-0.1811941E+00)
number of electron 50.0000045 magnetization
augmentation part 2.0274280 magnetization
Broyden mixing:
rms(total) = 0.46928E+00 rms(broyden)= 0.46922E+00
rms(prec ) = 0.57876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.1341 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3052.20023408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23401628
PAW double counting = 4626.88175324 -4565.33115118
entropy T*S EENTRO = 0.01405542
eigenvalues EBANDS = -612.91189034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65978561 eV
energy without entropy = -89.67384103 energy(sigma->0) = -89.66447075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3946367E+00 (-0.6335945E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0479462 magnetization
Broyden mixing:
rms(total) = 0.15415E+00 rms(broyden)= 0.15413E+00
rms(prec ) = 0.21846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.1434 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3067.10729674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46616976
PAW double counting = 5325.29625037 -5263.74164648
entropy T*S EENTRO = 0.01207597
eigenvalues EBANDS = -598.84436681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26514887 eV
energy without entropy = -89.27722484 energy(sigma->0) = -89.26917419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8231682E-01 (-0.1232361E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0529595 magnetization
Broyden mixing:
rms(total) = 0.44875E-01 rms(broyden)= 0.44852E-01
rms(prec ) = 0.93975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
2.3688 1.1728 1.1728 1.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3081.96041980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38003474
PAW double counting = 5574.15027450 -5512.63874528
entropy T*S EENTRO = 0.01216474
eigenvalues EBANDS = -584.77980601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18283205 eV
energy without entropy = -89.19499680 energy(sigma->0) = -89.18688697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1219306E-01 (-0.5369890E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0403400 magnetization
Broyden mixing:
rms(total) = 0.35272E-01 rms(broyden)= 0.35258E-01
rms(prec ) = 0.62630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
2.3206 2.3206 0.9089 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3091.15124167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77056179
PAW double counting = 5631.75124017 -5570.26065642
entropy T*S EENTRO = 0.01259078
eigenvalues EBANDS = -575.94679869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17063899 eV
energy without entropy = -89.18322977 energy(sigma->0) = -89.17483592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1524316E-02 (-0.1285885E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0466302 magnetization
Broyden mixing:
rms(total) = 0.12316E-01 rms(broyden)= 0.12308E-01
rms(prec ) = 0.34165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.6964 2.2788 0.9819 1.0494 1.1396 1.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3092.67535702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70388513
PAW double counting = 5565.79043960 -5504.25745108
entropy T*S EENTRO = 0.01250879
eigenvalues EBANDS = -574.39985377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17216330 eV
energy without entropy = -89.18467209 energy(sigma->0) = -89.17633290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1617241E-02 (-0.3450424E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0471388 magnetization
Broyden mixing:
rms(total) = 0.12915E-01 rms(broyden)= 0.12913E-01
rms(prec ) = 0.25128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
2.7460 2.7460 0.9317 1.2806 1.2806 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3095.35548223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78533774
PAW double counting = 5570.29817529 -5508.75953334
entropy T*S EENTRO = 0.01256589
eigenvalues EBANDS = -571.80850895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17378055 eV
energy without entropy = -89.18634643 energy(sigma->0) = -89.17796917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6034459E-02 (-0.3572030E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0449750 magnetization
Broyden mixing:
rms(total) = 0.78760E-02 rms(broyden)= 0.78716E-02
rms(prec ) = 0.13716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
3.8331 2.3408 2.3408 0.9263 1.1203 1.1203 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3097.27862813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80334091
PAW double counting = 5565.15708178 -5503.61372235
entropy T*S EENTRO = 0.01272369
eigenvalues EBANDS = -569.91427595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17981500 eV
energy without entropy = -89.19253869 energy(sigma->0) = -89.18405623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2463522E-02 (-0.8758278E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0444721 magnetization
Broyden mixing:
rms(total) = 0.59567E-02 rms(broyden)= 0.59559E-02
rms(prec ) = 0.94931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
4.7224 2.4961 2.4165 1.2049 1.2049 0.9054 1.0433 1.0559 1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.28475624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83282332
PAW double counting = 5572.25981399 -5510.71644985
entropy T*S EENTRO = 0.01269905
eigenvalues EBANDS = -568.94007385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18227853 eV
energy without entropy = -89.19497758 energy(sigma->0) = -89.18651154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3058041E-02 (-0.1238749E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0448021 magnetization
Broyden mixing:
rms(total) = 0.39831E-02 rms(broyden)= 0.39793E-02
rms(prec ) = 0.59614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
5.5117 2.6469 2.1630 1.4709 1.0483 1.0483 1.1472 1.1472 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.51013989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82525500
PAW double counting = 5566.99197629 -5505.44926219
entropy T*S EENTRO = 0.01265239
eigenvalues EBANDS = -568.70948323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18533657 eV
energy without entropy = -89.19798896 energy(sigma->0) = -89.18955403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9918479E-03 (-0.1498217E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0451940 magnetization
Broyden mixing:
rms(total) = 0.26473E-02 rms(broyden)= 0.26469E-02
rms(prec ) = 0.40367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8965
6.1251 2.8174 2.4156 1.9696 0.9252 1.0772 1.0772 1.1507 1.1507 1.0766
1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.42195541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81539922
PAW double counting = 5565.91763332 -5504.37377721
entropy T*S EENTRO = 0.01266675
eigenvalues EBANDS = -568.78996013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18632841 eV
energy without entropy = -89.19899516 energy(sigma->0) = -89.19055066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1222440E-02 (-0.2564670E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0454116 magnetization
Broyden mixing:
rms(total) = 0.12019E-02 rms(broyden)= 0.11997E-02
rms(prec ) = 0.18912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
6.5624 3.1591 2.2893 2.2893 1.4962 1.0449 1.0449 1.1192 1.1192 0.9949
0.9949 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.46613105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81291054
PAW double counting = 5568.21045626 -5506.66685776
entropy T*S EENTRO = 0.01268406
eigenvalues EBANDS = -568.74427797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18755086 eV
energy without entropy = -89.20023492 energy(sigma->0) = -89.19177888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3905105E-03 (-0.3534763E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0452592 magnetization
Broyden mixing:
rms(total) = 0.82763E-03 rms(broyden)= 0.82742E-03
rms(prec ) = 0.12008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.1684 3.6140 2.5950 2.1824 1.0678 1.0678 1.4218 1.1162 1.1162 1.1358
1.1358 0.9201 0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.45357918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81229292
PAW double counting = 5568.94032608 -5507.39724912
entropy T*S EENTRO = 0.01268161
eigenvalues EBANDS = -568.75607872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18794137 eV
energy without entropy = -89.20062298 energy(sigma->0) = -89.19216857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1671830E-03 (-0.2168676E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0451796 magnetization
Broyden mixing:
rms(total) = 0.36695E-03 rms(broyden)= 0.36645E-03
rms(prec ) = 0.55512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.2131 3.8867 2.5558 2.0441 1.8144 1.8144 1.0620 1.0620 1.1367 1.1367
0.9380 0.9380 1.0439 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.46313129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81271064
PAW double counting = 5569.28650872 -5507.74342336
entropy T*S EENTRO = 0.01267460
eigenvalues EBANDS = -568.74711291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18810855 eV
energy without entropy = -89.20078315 energy(sigma->0) = -89.19233342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.9983284E-04 (-0.1386573E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0452211 magnetization
Broyden mixing:
rms(total) = 0.48933E-03 rms(broyden)= 0.48915E-03
rms(prec ) = 0.63655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.6096 4.5736 2.7193 2.5173 2.0369 1.0616 1.0616 1.4994 1.0694 1.0694
1.0737 1.0737 0.8998 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.44541131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81208726
PAW double counting = 5568.71712292 -5507.17388078
entropy T*S EENTRO = 0.01266912
eigenvalues EBANDS = -568.76446064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18820838 eV
energy without entropy = -89.20087750 energy(sigma->0) = -89.19243142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2283082E-04 (-0.3351725E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0451926 magnetization
Broyden mixing:
rms(total) = 0.34899E-03 rms(broyden)= 0.34897E-03
rms(prec ) = 0.44829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9787
7.6925 4.6938 2.8234 2.5360 1.9431 1.4854 1.1486 1.1486 1.0694 1.0694
1.1285 1.1285 0.9120 0.9120 0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.44694380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81226898
PAW double counting = 5568.83557812 -5507.29239908
entropy T*S EENTRO = 0.01267216
eigenvalues EBANDS = -568.76307264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18823121 eV
energy without entropy = -89.20090337 energy(sigma->0) = -89.19245526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6355792E-05 (-0.3928341E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0451926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.01851386
-Hartree energ DENC = -3098.45082771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81242333
PAW double counting = 5568.90175085 -5507.35866008
entropy T*S EENTRO = 0.01267623
eigenvalues EBANDS = -568.75926524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18823757 eV
energy without entropy = -89.20091380 energy(sigma->0) = -89.19246298
--------------------------------------------------------------------------------------------------------
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 -79.5150 2 -78.9811 3 -80.1047 4 -80.9829 5 -93.2346
6 -92.7915 7 -93.7057 8 -92.7375 9 -39.8465 10 -39.7491
11 -39.3268 12 -39.3401 13 -40.2171 14 -40.2024 15 -38.7584
16 -38.9266 17 -39.1920 18 -44.4618
E-fermi : -5.0831 XC(G=0): -2.5872 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3980 2.00000
2 -24.2683 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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-16.724 20.518 0.059 0.028 -0.019 -0.074 -0.036 0.024
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-0.022 0.028 0.015 -10.216 0.060 -0.020 12.614 -0.080
0.015 -0.019 -0.043 0.060 -10.301 0.057 -0.080 12.728
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0.028 -0.036 -0.020 12.614 -0.080 0.027 -15.493 0.107
-0.019 0.024 0.057 -0.080 12.728 -0.077 0.107 -15.647
total augmentation occupancy for first ion, spin component: 1
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-0.021 -0.010 0.059 -0.081 0.399 0.017 -0.022 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 28.11872 1357.71090 -250.81326 -92.78842 -127.97333 -688.81977
Hartree 786.41378 1723.08180 588.94741 -53.15653 -79.75499 -477.28498
E(xc) -204.36887 -203.33325 -204.64366 -0.02074 -0.24307 -0.65963
Local -1400.89105 -3622.94547 -934.17198 140.39735 201.68427 1149.22745
n-local 13.39130 15.53736 15.41824 -2.74133 0.52469 2.46053
augment 8.08150 5.76691 8.23795 0.77758 0.23371 0.38425
Kinetic 760.12685 711.89055 768.14092 8.39619 5.54587 13.12893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5947160 -4.7581495 -1.3513250 0.8641046 0.0171558 -1.5632185
in kB -2.5550178 -7.6233992 -2.1650622 1.3844489 0.0274866 -2.5045532
external PRESSURE = -4.1144931 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
-----------------------------------------------------------------------------------------------
-.548E+02 0.199E+03 0.690E+02 0.610E+02 -.218E+03 -.781E+02 -.625E+01 0.188E+02 0.910E+01 0.175E-03 -.136E-02 -.696E-03
-.985E+02 -.373E+02 0.131E+03 0.933E+02 0.400E+02 -.139E+03 0.509E+01 -.274E+01 0.837E+01 -.459E-03 0.694E-03 -.102E-02
0.627E+02 0.710E+02 -.190E+03 -.553E+02 -.791E+02 0.208E+03 -.743E+01 0.820E+01 -.171E+02 0.211E-04 -.327E-03 0.424E-03
0.977E+02 -.105E+03 0.183E+02 -.878E+02 0.866E+02 -.335E+02 -.994E+01 0.191E+02 0.150E+02 -.122E-03 -.623E-04 -.670E-03
0.117E+03 0.147E+03 -.138E+02 -.119E+03 -.150E+03 0.123E+02 0.201E+01 0.242E+01 0.142E+01 0.406E-03 -.206E-03 -.421E-03
-.173E+03 0.637E+02 0.461E+02 0.177E+03 -.639E+02 -.466E+02 -.370E+01 0.352E+00 0.405E+00 -.599E-03 0.298E-03 -.361E-03
0.102E+03 -.774E+02 -.145E+03 -.104E+03 0.787E+02 0.148E+03 0.210E+01 -.142E+01 -.273E+01 -.325E-04 0.172E-03 -.677E-04
-.512E+02 -.146E+03 0.642E+02 0.596E+02 0.153E+03 -.681E+02 -.801E+01 -.754E+01 0.390E+01 0.937E-04 -.627E-03 -.293E-03
0.110E+02 0.420E+02 -.274E+02 -.111E+02 -.446E+02 0.293E+02 0.102E+00 0.265E+01 -.182E+01 -.494E-05 -.139E-03 0.646E-05
0.460E+02 0.158E+02 0.274E+02 -.486E+02 -.157E+02 -.294E+02 0.250E+01 -.146E+00 0.197E+01 -.944E-04 -.333E-04 -.116E-03
-.313E+02 0.207E+02 0.416E+02 0.326E+02 -.218E+02 -.443E+02 -.125E+01 0.114E+01 0.270E+01 0.762E-04 -.110E-03 -.165E-03
-.466E+02 0.754E+01 -.277E+02 0.487E+02 -.748E+01 0.300E+02 -.206E+01 0.736E-01 -.233E+01 0.138E-03 -.303E-04 0.594E-04
0.522E+02 -.129E+02 -.132E+02 -.555E+02 0.134E+02 0.133E+02 0.318E+01 -.551E+00 0.191E+00 -.147E-03 0.220E-04 0.200E-04
-.101E+02 -.237E+02 -.488E+02 0.116E+02 0.250E+02 0.514E+02 -.158E+01 -.132E+01 -.253E+01 0.516E-04 0.965E-04 0.143E-03
0.989E+01 -.442E+02 0.157E+02 -.110E+02 0.461E+02 -.159E+02 0.110E+01 -.213E+01 0.168E+00 0.382E-05 0.112E-03 -.498E-04
-.123E+02 -.226E+02 0.464E+02 0.131E+02 0.232E+02 -.497E+02 -.547E+00 -.545E+00 0.300E+01 0.687E-04 0.211E-04 -.813E-04
-.386E+02 -.296E+02 -.215E+02 0.407E+02 0.306E+02 0.235E+02 -.202E+01 -.101E+01 -.207E+01 0.228E-04 0.650E-04 -.422E-04
0.426E+02 -.959E+02 0.940E+01 -.447E+02 0.103E+03 -.105E+02 0.188E+01 -.713E+01 0.125E+01 0.529E-05 -.466E-04 -.133E-04
-----------------------------------------------------------------------------------------------
0.248E+02 -.282E+02 -.188E+02 -.711E-13 -.142E-13 -.639E-13 -.248E+02 0.282E+02 0.188E+02 -.396E-03 -.146E-02 -.335E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71038 2.26097 4.90172 -0.041487 0.020498 -0.037126
5.31679 4.82083 4.20098 -0.100205 -0.090065 0.137557
3.26164 3.56665 6.73833 -0.053064 0.083280 0.018976
3.39657 5.95119 5.43005 0.004446 0.383004 -0.261318
3.31789 2.23310 5.75086 0.036573 0.069469 -0.083178
5.90776 3.32626 4.46838 -0.123363 0.161853 -0.085427
2.87559 5.14270 6.81230 -0.107198 -0.091576 0.248934
5.01627 6.49290 4.27960 0.466125 -0.057388 0.004407
3.26757 1.01479 6.59874 0.042972 0.046233 0.044401
2.14923 2.30444 4.83870 -0.068807 -0.035783 -0.085975
6.49516 2.79223 3.21241 0.023369 -0.003325 -0.012203
6.89861 3.30414 5.58458 0.032218 0.131957 -0.025812
1.41671 5.39556 6.74858 -0.142899 -0.102301 0.274797
3.57980 5.74759 7.96748 -0.084069 -0.037931 0.117593
4.05829 7.75078 4.34955 -0.049090 -0.262444 -0.021952
5.29581 6.74919 2.84804 0.264548 0.057536 -0.292683
6.00518 6.96908 5.29034 0.084856 0.003329 -0.076745
3.13162 6.90277 5.28994 -0.184926 -0.276347 0.135755
-----------------------------------------------------------------------------------
total drift: -0.022077 -0.006472 -0.007031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1882375681 eV
energy without entropy= -89.2009137987 energy(sigma->0) = -89.19246298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.233 2.970 0.004 4.207
3 1.236 2.973 0.005 4.215
4 1.249 2.959 0.009 4.217
5 0.674 0.958 0.304 1.935
6 0.669 0.952 0.308 1.928
7 0.679 0.962 0.294 1.934
8 0.660 0.900 0.226 1.786
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 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 0.150 0.001 0.000 0.151
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.141 0.006 0.000 0.147
--------------------------------------------------
tot 9.15 15.65 1.16 25.96
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.927
User time (sec): 158.155
System time (sec): 0.772
Elapsed time (sec): 159.233
Maximum memory used (kb): 888736.
Average memory used (kb): N/A
Minor page faults: 145612
Major page faults: 0
Voluntary context switches: 3812