./iterations/neb0_image09_iter79_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 00:09:43
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 0.472 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 7 1.65 5 1.65
4 0.368 0.585 0.538- 8 1.64 7 1.64
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.324 0.879 0.413- 18 0.76
16 0.476 0.679 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472467390 0.213387670 0.494858700
0.559720790 0.451850550 0.401649060
0.328515090 0.354747720 0.675473790
0.368483000 0.584744410 0.538179370
0.335982780 0.216465390 0.586492450
0.603128550 0.299328480 0.444966410
0.296776860 0.516110250 0.669331050
0.506942820 0.599345360 0.450899760
0.339786580 0.102066510 0.681074790
0.218374040 0.209272230 0.495377810
0.659054270 0.232493640 0.324939420
0.701709690 0.305746420 0.556634720
0.150434290 0.538081280 0.655846920
0.351306110 0.576085900 0.793971830
0.323580200 0.878583750 0.413371650
0.475588240 0.678709640 0.329856920
0.611409470 0.663633090 0.535784620
0.306826000 0.851865640 0.482348700
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)
0.47246739 0.21338767 0.49485870
0.55972079 0.45185055 0.40164906
0.32851509 0.35474772 0.67547379
0.36848300 0.58474441 0.53817937
0.33598278 0.21646539 0.58649245
0.60312855 0.29932848 0.44496641
0.29677686 0.51611025 0.66933105
0.50694282 0.59934536 0.45089976
0.33978658 0.10206651 0.68107479
0.21837404 0.20927223 0.49537781
0.65905427 0.23249364 0.32493942
0.70170969 0.30574642 0.55663472
0.15043429 0.53808128 0.65584692
0.35130611 0.57608590 0.79397183
0.32358020 0.87858375 0.41337165
0.47558824 0.67870964 0.32985692
0.61140947 0.66363309 0.53578462
0.30682600 0.85186564 0.48234870
position of ions in cartesian coordinates (Angst):
4.72467390 2.13387670 4.94858700
5.59720790 4.51850550 4.01649060
3.28515090 3.54747720 6.75473790
3.68483000 5.84744410 5.38179370
3.35982780 2.16465390 5.86492450
6.03128550 2.99328480 4.44966410
2.96776860 5.16110250 6.69331050
5.06942820 5.99345360 4.50899760
3.39786580 1.02066510 6.81074790
2.18374040 2.09272230 4.95377810
6.59054270 2.32493640 3.24939420
7.01709690 3.05746420 5.56634720
1.50434290 5.38081280 6.55846920
3.51306110 5.76085900 7.93971830
3.23580200 8.78583750 4.13371650
4.75588240 6.78709640 3.29856920
6.11409470 6.63633090 5.35784620
3.06826000 8.51865640 4.82348700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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) : 0.3747415E+03 (-0.1428063E+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 = 1079.85575284
-Hartree energ DENC = -2871.23855081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09116588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735093
eigenvalues EBANDS = -266.70903052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.74150632 eV
energy without entropy = 374.72415539 energy(sigma->0) = 374.73572267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721873E+03 (-0.3598110E+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 = 1079.85575284
-Hartree energ DENC = -2871.23855081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09116588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00534343
eigenvalues EBANDS = -638.88430148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55422786 eV
energy without entropy = 2.54888443 energy(sigma->0) = 2.55244671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9923808E+02 (-0.9889939E+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 = 1079.85575284
-Hartree energ DENC = -2871.23855081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09116588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449050
eigenvalues EBANDS = -738.13152444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68384803 eV
energy without entropy = -96.69833853 energy(sigma->0) = -96.68867820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4540060E+01 (-0.4530778E+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 = 1079.85575284
-Hartree energ DENC = -2871.23855081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09116588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867658
eigenvalues EBANDS = -742.67577005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22390756 eV
energy without entropy = -101.24258414 energy(sigma->0) = -101.23013309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8990705E-01 (-0.8986839E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6984300 magnetization
Broyden mixing:
rms(total) = 0.22686E+01 rms(broyden)= 0.22677E+01
rms(prec ) = 0.27716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -2871.23855081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09116588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01834901
eigenvalues EBANDS = -742.76534953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31381461 eV
energy without entropy = -101.33216362 energy(sigma->0) = -101.31993095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8650056E+01 (-0.3085301E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1306262 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -2973.21391137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91577305
PAW double counting = 3156.98438679 -3095.37513320
entropy T*S EENTRO = 0.01707612
eigenvalues EBANDS = -637.48285405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66375860 eV
energy without entropy = -92.68083473 energy(sigma->0) = -92.66945064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8639629E+00 (-0.1719177E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0440576 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47967E+00
rms(prec ) = 0.58378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1150 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -2999.70310935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09369762
PAW double counting = 4876.26595130 -4814.78265213
entropy T*S EENTRO = 0.01523171
eigenvalues EBANDS = -612.17981893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79979575 eV
energy without entropy = -91.81502746 energy(sigma->0) = -91.80487299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766715E+00 (-0.5444108E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0633785 magnetization
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1952 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3015.34175122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39095586
PAW double counting = 5646.10176746 -5584.62886730
entropy T*S EENTRO = 0.01408675
eigenvalues EBANDS = -597.45021979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42312421 eV
energy without entropy = -91.43721095 energy(sigma->0) = -91.42781979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8293506E-01 (-0.1309799E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0654540 magnetization
Broyden mixing:
rms(total) = 0.42321E-01 rms(broyden)= 0.42300E-01
rms(prec ) = 0.86005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
2.4448 1.0967 1.0967 1.6922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3031.20864639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39595706
PAW double counting = 5948.80571134 -5887.38610211
entropy T*S EENTRO = 0.01406338
eigenvalues EBANDS = -582.45207647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34018915 eV
energy without entropy = -91.35425253 energy(sigma->0) = -91.34487694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8981582E-02 (-0.4574046E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0548062 magnetization
Broyden mixing:
rms(total) = 0.30380E-01 rms(broyden)= 0.30368E-01
rms(prec ) = 0.53541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.4962 2.4962 0.9541 1.1634 1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3041.23980702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78749047
PAW double counting = 5962.09649111 -5900.69164165
entropy T*S EENTRO = 0.01438699
eigenvalues EBANDS = -572.78903151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33120757 eV
energy without entropy = -91.34559456 energy(sigma->0) = -91.33600323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4577886E-02 (-0.1335861E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0623334 magnetization
Broyden mixing:
rms(total) = 0.14882E-01 rms(broyden)= 0.14874E-01
rms(prec ) = 0.30236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
2.8239 1.9783 1.9783 0.9508 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3042.45023501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68785439
PAW double counting = 5877.67833908 -5816.22500847
entropy T*S EENTRO = 0.01431854
eigenvalues EBANDS = -571.53195803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33578545 eV
energy without entropy = -91.35010399 energy(sigma->0) = -91.34055830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2938074E-02 (-0.3049447E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0625327 magnetization
Broyden mixing:
rms(total) = 0.11302E-01 rms(broyden)= 0.11301E-01
rms(prec ) = 0.19431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7845
3.6366 2.5540 2.0103 0.9764 1.0176 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3045.54225625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79214372
PAW double counting = 5897.85520289 -5836.39978998
entropy T*S EENTRO = 0.01427663
eigenvalues EBANDS = -568.54920457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33872353 eV
energy without entropy = -91.35300016 energy(sigma->0) = -91.34348241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3801340E-02 (-0.1544842E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0599060 magnetization
Broyden mixing:
rms(total) = 0.43944E-02 rms(broyden)= 0.43909E-02
rms(prec ) = 0.88325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
4.4661 2.5361 2.2228 1.5083 0.9560 1.0400 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.13346128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80708878
PAW double counting = 5898.53069278 -5837.07664318
entropy T*S EENTRO = 0.01432866
eigenvalues EBANDS = -566.97543467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34252487 eV
energy without entropy = -91.35685353 energy(sigma->0) = -91.34730109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3490712E-02 (-0.6260782E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0596023 magnetization
Broyden mixing:
rms(total) = 0.34114E-02 rms(broyden)= 0.34094E-02
rms(prec ) = 0.54900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
5.5012 2.6499 2.3784 1.5877 0.9113 1.0637 1.0637 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.76137104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81413152
PAW double counting = 5905.28490450 -5843.83177869
entropy T*S EENTRO = 0.01436373
eigenvalues EBANDS = -566.35716963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34601558 eV
energy without entropy = -91.36037931 energy(sigma->0) = -91.35080349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1379553E-02 (-0.1313400E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0591136 magnetization
Broyden mixing:
rms(total) = 0.35194E-02 rms(broyden)= 0.35190E-02
rms(prec ) = 0.48645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
6.1800 2.7843 2.3084 1.9152 1.2395 1.2395 0.9518 0.9518 1.1435 1.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.95316820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81865412
PAW double counting = 5906.64000297 -5845.18861750
entropy T*S EENTRO = 0.01434650
eigenvalues EBANDS = -566.16951706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34739513 eV
energy without entropy = -91.36174163 energy(sigma->0) = -91.35217730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1339031E-02 (-0.3764456E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0603636 magnetization
Broyden mixing:
rms(total) = 0.21754E-02 rms(broyden)= 0.21730E-02
rms(prec ) = 0.29605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
6.9009 3.2323 2.5395 1.9909 1.1510 1.1510 1.1555 0.9676 0.9496 1.0339
1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.76578171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80275717
PAW double counting = 5898.16554151 -5836.71099722
entropy T*S EENTRO = 0.01431288
eigenvalues EBANDS = -566.34547084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34873416 eV
energy without entropy = -91.36304705 energy(sigma->0) = -91.35350512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2624693E-03 (-0.5920792E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0603178 magnetization
Broyden mixing:
rms(total) = 0.12934E-02 rms(broyden)= 0.12931E-02
rms(prec ) = 0.16953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9642
7.0203 3.3195 2.5357 2.1570 1.4316 1.0816 1.0816 1.1288 1.1288 0.9194
0.9194 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.79297284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80389718
PAW double counting = 5900.16673808 -5838.71300244
entropy T*S EENTRO = 0.01433464
eigenvalues EBANDS = -566.31889529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34899663 eV
energy without entropy = -91.36333127 energy(sigma->0) = -91.35377485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2424814E-03 (-0.4816949E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0602814 magnetization
Broyden mixing:
rms(total) = 0.11516E-02 rms(broyden)= 0.11512E-02
rms(prec ) = 0.14418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.3150 4.0617 2.5150 2.5150 1.8130 1.1414 1.1414 1.0559 1.0559 0.9112
0.9112 0.9023 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.74987160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80177780
PAW double counting = 5899.58768641 -5838.13365111
entropy T*S EENTRO = 0.01434057
eigenvalues EBANDS = -566.36042522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34923911 eV
energy without entropy = -91.36357969 energy(sigma->0) = -91.35401931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1002801E-03 (-0.1018906E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0601073 magnetization
Broyden mixing:
rms(total) = 0.55811E-03 rms(broyden)= 0.55800E-03
rms(prec ) = 0.71749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0265
7.6504 4.3219 2.7252 2.4157 1.9271 1.0191 1.0191 1.1561 1.1561 1.0330
1.0330 0.9598 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.75787546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80275861
PAW double counting = 5900.40051678 -5838.94685563
entropy T*S EENTRO = 0.01433834
eigenvalues EBANDS = -566.35312607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34933939 eV
energy without entropy = -91.36367773 energy(sigma->0) = -91.35411884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3856367E-04 (-0.1379536E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0599537 magnetization
Broyden mixing:
rms(total) = 0.30119E-03 rms(broyden)= 0.30042E-03
rms(prec ) = 0.40336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
7.8423 4.6387 2.7145 2.7145 1.9493 1.9493 0.9823 0.9823 1.1346 1.1346
1.0210 1.0210 0.8968 0.9091 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.77150670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80380577
PAW double counting = 5900.87321251 -5839.41973976
entropy T*S EENTRO = 0.01433224
eigenvalues EBANDS = -566.34038606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34937796 eV
energy without entropy = -91.36371020 energy(sigma->0) = -91.35415537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2057021E-04 (-0.3386884E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0599805 magnetization
Broyden mixing:
rms(total) = 0.24481E-03 rms(broyden)= 0.24478E-03
rms(prec ) = 0.30210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0331
7.9110 4.8885 2.7686 2.7686 2.2241 1.8239 1.0014 1.0014 1.1725 1.1725
1.0844 1.0844 0.9044 0.9044 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.76256627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80325874
PAW double counting = 5900.93812466 -5839.48455748
entropy T*S EENTRO = 0.01433358
eigenvalues EBANDS = -566.34889579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34939853 eV
energy without entropy = -91.36373211 energy(sigma->0) = -91.35417639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2867861E-05 (-0.9702560E-07)
number of electron 49.9999978 magnetization
augmentation part 2.0599805 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.85575284
-Hartree energ DENC = -3047.76442427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80337631
PAW double counting = 5900.94429555 -5839.49072912
entropy T*S EENTRO = 0.01433485
eigenvalues EBANDS = -566.34715875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34940140 eV
energy without entropy = -91.36373625 energy(sigma->0) = -91.35417968
--------------------------------------------------------------------------------------------------------
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 -79.6761 2 -79.7025 3 -79.7357 4 -79.7243 5 -93.1420
6 -93.1239 7 -93.1666 8 -93.1290 9 -39.6878 10 -39.6553
11 -39.6903 12 -39.6359 13 -39.7145 14 -39.7082 15 -40.3389
16 -39.6914 17 -39.6614 18 -40.3485
E-fermi : -5.7259 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3211 2.00000
2 -23.7934 2.00000
3 -23.7888 2.00000
4 -23.2393 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.042 -0.020 0.002 0.053 0.025 -0.003
-16.759 20.564 0.054 0.025 -0.003 -0.068 -0.032 0.004
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-0.020 0.025 0.013 -10.252 0.066 -0.017 12.665 -0.088
0.002 -0.003 -0.037 0.066 -10.339 0.049 -0.088 12.781
0.053 -0.068 12.656 -0.017 0.049 -15.552 0.023 -0.066
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-0.003 0.004 0.049 -0.088 12.781 -0.066 0.118 -15.720
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.148 0.068 -0.008 0.060 0.028 -0.003
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0.148 0.137 2.265 -0.029 0.073 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 79.79780 1255.99178 -255.93594 -78.48608 -63.41912 -727.23007
Hartree 788.83189 1704.68755 554.24307 -58.09668 -42.08548 -470.96370
E(xc) -204.61765 -204.02276 -204.69151 -0.05046 -0.09627 -0.63573
Local -1449.35982 -3520.83837 -883.44456 135.66423 101.90480 1173.58333
n-local 15.35362 14.49770 14.97637 -0.04089 0.15213 0.73178
augment 7.61556 6.96593 7.88696 0.04614 0.07635 0.78207
Kinetic 752.02627 732.60638 756.21610 0.86686 3.52385 23.56410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8192738 -2.5787283 -3.2164392 -0.0968729 0.0562590 -0.1682051
in kB -4.5169766 -4.1315801 -5.1533060 -0.1552076 0.0901369 -0.2694945
external PRESSURE = -4.6006209 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.189E+03 0.579E+02 0.365E+02 -.206E+03 -.661E+02 -.104E+01 0.173E+02 0.820E+01 0.284E-04 0.569E-04 0.214E-03
-.118E+03 -.404E+02 0.168E+03 0.120E+03 0.412E+02 -.186E+03 -.167E+01 -.831E+00 0.185E+02 0.183E-03 0.185E-03 -.285E-03
0.720E+02 0.536E+02 -.190E+03 -.672E+02 -.582E+02 0.209E+03 -.477E+01 0.462E+01 -.187E+02 -.957E-04 -.104E-04 0.340E-03
0.966E+02 -.156E+03 0.207E+02 -.110E+03 0.167E+03 -.294E+02 0.132E+02 -.105E+02 0.885E+01 -.662E-05 0.138E-03 0.639E-04
0.113E+03 0.141E+03 -.255E+02 -.116E+03 -.143E+03 0.255E+02 0.259E+01 0.225E+01 -.245E-01 -.292E-03 0.167E-03 0.388E-03
-.169E+03 0.766E+02 0.414E+02 0.172E+03 -.777E+02 -.412E+02 -.326E+01 0.113E+01 -.186E+00 0.207E-03 0.378E-03 -.163E-03
0.111E+03 -.889E+02 -.130E+03 -.113E+03 0.905E+02 0.132E+03 0.180E+01 -.165E+01 -.221E+01 0.114E-03 -.151E-03 0.134E-04
-.817E+02 -.153E+03 0.585E+02 0.834E+02 0.155E+03 -.591E+02 -.161E+01 -.288E+01 0.557E+00 -.476E-04 -.146E-03 -.239E-04
0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.346E+02 -.850E-01 0.247E+01 -.205E+01 -.353E-04 -.219E-04 0.269E-04
0.459E+02 0.168E+02 0.250E+02 -.484E+02 -.170E+02 -.269E+02 0.249E+01 0.164E+00 0.194E+01 -.224E-04 0.139E-05 0.324E-04
-.300E+02 0.252E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.262E+01 0.293E-04 0.628E-06 -.463E-04
-.459E+02 0.731E+01 -.283E+02 0.480E+02 -.717E+01 0.306E+02 -.208E+01 -.123E+00 -.235E+01 0.301E-04 0.263E-04 0.238E-04
0.515E+02 -.144E+02 -.864E+01 -.547E+02 0.149E+02 0.835E+01 0.315E+01 -.473E+00 0.294E+00 -.512E-05 -.163E-04 0.434E-04
-.508E+01 -.248E+02 -.485E+02 0.625E+01 0.261E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.152E-05 0.850E-05 0.289E-04
0.528E+01 -.127E+02 0.286E+02 -.426E+01 0.144E+02 -.329E+02 -.108E+01 -.173E+01 0.451E+01 0.280E-04 -.109E-04 0.517E-04
0.853E+00 -.322E+02 0.430E+02 -.152E+01 0.339E+02 -.456E+02 0.699E+00 -.174E+01 0.265E+01 0.202E-04 0.213E-04 -.208E-04
-.400E+02 -.318E+02 -.193E+02 0.422E+02 0.332E+02 0.211E+02 -.220E+01 -.136E+01 -.178E+01 -.185E-04 0.129E-05 -.506E-05
0.162E+02 -.409E+01 -.127E+02 -.172E+02 0.244E+01 0.170E+02 0.111E+01 0.177E+01 -.449E+01 0.462E-04 0.209E-04 -.148E-04
-----------------------------------------------------------------------------------------------
-.490E+01 -.865E+01 -.137E+02 0.639E-13 -.165E-12 -.675E-13 0.488E+01 0.862E+01 0.137E+02 0.165E-03 0.648E-03 0.668E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72467 2.13388 4.94859 -0.065396 -0.030570 0.027253
5.59721 4.51851 4.01649 0.062170 -0.028770 -0.019641
3.28515 3.54748 6.75474 -0.004975 0.019187 0.017647
3.68483 5.84744 5.38179 -0.060296 -0.024970 0.091813
3.35983 2.16465 5.86492 0.019451 -0.041487 -0.036705
6.03129 2.99328 4.44966 0.003760 0.016934 -0.006239
2.96777 5.16110 6.69331 0.017781 -0.014687 -0.026578
5.06943 5.99345 4.50900 0.019153 -0.007877 0.002313
3.39787 1.02067 6.81075 0.010334 0.006922 0.006105
2.18374 2.09272 4.95378 -0.002698 -0.002786 -0.000810
6.59054 2.32494 3.24939 -0.003867 -0.014235 -0.002530
7.01710 3.05746 5.56635 0.020084 0.019113 -0.010444
1.50434 5.38081 6.55847 -0.015442 0.009253 -0.000766
3.51306 5.76086 7.93972 0.000773 0.004958 0.005637
3.23580 8.78584 4.13372 -0.066712 -0.031455 0.229111
4.75588 6.78710 3.29857 0.030263 0.001948 -0.029028
6.11409 6.63633 5.35785 0.002312 -0.002371 -0.017966
3.06826 8.51866 4.82349 0.033306 0.120894 -0.229173
-----------------------------------------------------------------------------------
total drift: -0.019991 -0.025980 -0.006881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3494013965 eV
energy without entropy= -91.3637362458 energy(sigma->0) = -91.35417968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.975 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.236 2.974 0.005 4.215
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.307 1.936
7 0.673 0.956 0.305 1.934
8 0.673 0.958 0.307 1.938
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 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.586
User time (sec): 155.789
System time (sec): 0.796
Elapsed time (sec): 156.731
Maximum memory used (kb): 886960.
Average memory used (kb): N/A
Minor page faults: 173610
Major page faults: 0
Voluntary context switches: 2652