iterations/neb0_image08_iter280_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:34:25
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 0.474 0.215 0.494- 5 1.64 6 1.64
2 0.586 0.454 0.428- 6 1.64 8 1.64
3 0.316 0.353 0.668- 7 1.64 5 1.65
4 0.363 0.576 0.522- 8 1.64 7 1.65
5 0.333 0.215 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.294 0.453- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.660- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.507 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.102 0.675- 5 1.48
10 0.222 0.205 0.480- 5 1.49
11 0.663 0.237 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.49
13 0.153 0.550 0.659- 7 1.49
14 0.368 0.574 0.777- 7 1.49
15 0.316 0.917 0.473- 18 0.75
16 0.476 0.651 0.310- 8 1.48
17 0.594 0.689 0.522- 8 1.49
18 0.284 0.852 0.496- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474048030 0.214555160 0.493500950
0.586179610 0.453640200 0.428351920
0.315786420 0.352711770 0.667947080
0.363215990 0.576070350 0.521538320
0.333445010 0.215438230 0.578773020
0.612410060 0.293885700 0.453427560
0.297352970 0.515765220 0.660212060
0.506910800 0.596321540 0.444116690
0.335111790 0.102096590 0.674524140
0.221981870 0.205140880 0.480411180
0.663347430 0.236524080 0.327023650
0.710142130 0.278052410 0.564118730
0.152767750 0.549736350 0.659407890
0.367755860 0.574096970 0.777267990
0.316059970 0.916717400 0.473308310
0.475879060 0.650506000 0.309824070
0.593850270 0.688941860 0.521748370
0.283841160 0.852317150 0.495555820
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)
0.47404803 0.21455516 0.49350095
0.58617961 0.45364020 0.42835192
0.31578642 0.35271177 0.66794708
0.36321599 0.57607035 0.52153832
0.33344501 0.21543823 0.57877302
0.61241006 0.29388570 0.45342756
0.29735297 0.51576522 0.66021206
0.50691080 0.59632154 0.44411669
0.33511179 0.10209659 0.67452414
0.22198187 0.20514088 0.48041118
0.66334743 0.23652408 0.32702365
0.71014213 0.27805241 0.56411873
0.15276775 0.54973635 0.65940789
0.36775586 0.57409697 0.77726799
0.31605997 0.91671740 0.47330831
0.47587906 0.65050600 0.30982407
0.59385027 0.68894186 0.52174837
0.28384116 0.85231715 0.49555582
position of ions in cartesian coordinates (Angst):
4.74048030 2.14555160 4.93500950
5.86179610 4.53640200 4.28351920
3.15786420 3.52711770 6.67947080
3.63215990 5.76070350 5.21538320
3.33445010 2.15438230 5.78773020
6.12410060 2.93885700 4.53427560
2.97352970 5.15765220 6.60212060
5.06910800 5.96321540 4.44116690
3.35111790 1.02096590 6.74524140
2.21981870 2.05140880 4.80411180
6.63347430 2.36524080 3.27023650
7.10142130 2.78052410 5.64118730
1.52767750 5.49736350 6.59407890
3.67755860 5.74096970 7.77267990
3.16059970 9.16717400 4.73308310
4.75879060 6.50506000 3.09824070
5.93850270 6.88941860 5.21748370
2.83841160 8.52317150 4.95555820
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4061 (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) : 0.3743909E+03 (-0.1428470E+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 = 1077.32150573
-Hartree energ DENC = -2868.43406896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09332651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00229314
eigenvalues EBANDS = -267.31698494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39088947 eV
energy without entropy = 374.38859633 energy(sigma->0) = 374.39012509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3710423E+03 (-0.3596290E+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 = 1077.32150573
-Hartree energ DENC = -2868.43406896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09332651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00833715
eigenvalues EBANDS = -638.36529495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34862346 eV
energy without entropy = 3.34028632 energy(sigma->0) = 3.34584442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9988598E+02 (-0.9956045E+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 = 1077.32150573
-Hartree energ DENC = -2868.43406896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09332651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01397945
eigenvalues EBANDS = -738.25691543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53735471 eV
energy without entropy = -96.55133416 energy(sigma->0) = -96.54201453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4693522E+01 (-0.4682706E+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 = 1077.32150573
-Hartree energ DENC = -2868.43406896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09332651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01712384
eigenvalues EBANDS = -742.95358211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23087700 eV
energy without entropy = -101.24800084 energy(sigma->0) = -101.23658495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9248966E-01 (-0.9245017E-01)
number of electron 49.9999840 magnetization
augmentation part 2.7004111 magnetization
Broyden mixing:
rms(total) = 0.22712E+01 rms(broyden)= 0.22703E+01
rms(prec ) = 0.27738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -2868.43406896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09332651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685495
eigenvalues EBANDS = -743.04580288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32336666 eV
energy without entropy = -101.34022161 energy(sigma->0) = -101.32898498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8663840E+01 (-0.3081012E+01)
number of electron 49.9999863 magnetization
augmentation part 2.1320166 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
1.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -2970.17859528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93342315
PAW double counting = 3159.22816701 -3097.62196189
entropy T*S EENTRO = 0.01817122
eigenvalues EBANDS = -637.99538749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65952637 eV
energy without entropy = -92.67769759 energy(sigma->0) = -92.66558344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8702022E+00 (-0.1696538E+00)
number of electron 49.9999865 magnetization
augmentation part 2.0468602 magnetization
Broyden mixing:
rms(total) = 0.48002E+00 rms(broyden)= 0.47996E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.1123 1.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -2996.46163819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11834350
PAW double counting = 4878.26257326 -4816.78443959
entropy T*S EENTRO = 0.01556034
eigenvalues EBANDS = -612.89638044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78932420 eV
energy without entropy = -91.80488454 energy(sigma->0) = -91.79451098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751929E+00 (-0.5527753E-01)
number of electron 49.9999865 magnetization
augmentation part 2.0652895 magnetization
Broyden mixing:
rms(total) = 0.16045E+00 rms(broyden)= 0.16044E+00
rms(prec ) = 0.21871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1881 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3012.11220372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43461697
PAW double counting = 5661.10929662 -5599.64473114
entropy T*S EENTRO = 0.01387064
eigenvalues EBANDS = -598.17163761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41413132 eV
energy without entropy = -91.42800195 energy(sigma->0) = -91.41875486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7893527E-01 (-0.1284764E-01)
number of electron 49.9999865 magnetization
augmentation part 2.0678392 magnetization
Broyden mixing:
rms(total) = 0.42035E-01 rms(broyden)= 0.42014E-01
rms(prec ) = 0.84527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.4478 1.1001 1.1001 1.6750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3027.60453117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42302475
PAW double counting = 5953.74579740 -5892.33434318
entropy T*S EENTRO = 0.01372390
eigenvalues EBANDS = -583.53552467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33519605 eV
energy without entropy = -91.34891994 energy(sigma->0) = -91.33977068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8362125E-02 (-0.4500603E-02)
number of electron 49.9999866 magnetization
augmentation part 2.0569140 magnetization
Broyden mixing:
rms(total) = 0.30505E-01 rms(broyden)= 0.30493E-01
rms(prec ) = 0.53047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
2.5064 2.5064 0.9498 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3037.53689685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81944313
PAW double counting = 5970.92197372 -5909.52671540
entropy T*S EENTRO = 0.01406670
eigenvalues EBANDS = -573.97536215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32683392 eV
energy without entropy = -91.34090062 energy(sigma->0) = -91.33152282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4857363E-02 (-0.1413113E-02)
number of electron 49.9999865 magnetization
augmentation part 2.0648122 magnetization
Broyden mixing:
rms(total) = 0.15367E-01 rms(broyden)= 0.15358E-01
rms(prec ) = 0.30001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
2.8574 2.0269 2.0269 0.9356 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3038.68000746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71500703
PAW double counting = 5883.61502917 -5822.17089853
entropy T*S EENTRO = 0.01406166
eigenvalues EBANDS = -572.78154008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33169129 eV
energy without entropy = -91.34575295 energy(sigma->0) = -91.33637851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3048380E-02 (-0.2937686E-03)
number of electron 49.9999865 magnetization
augmentation part 2.0649846 magnetization
Broyden mixing:
rms(total) = 0.11334E-01 rms(broyden)= 0.11334E-01
rms(prec ) = 0.19075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
3.8098 2.5248 2.1670 1.1682 1.1682 0.9301 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3041.73601210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82217208
PAW double counting = 5907.80783322 -5846.36191385
entropy T*S EENTRO = 0.01402862
eigenvalues EBANDS = -569.83750455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33473967 eV
energy without entropy = -91.34876829 energy(sigma->0) = -91.33941587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3757715E-02 (-0.2627012E-03)
number of electron 49.9999865 magnetization
augmentation part 2.0610598 magnetization
Broyden mixing:
rms(total) = 0.56329E-02 rms(broyden)= 0.56270E-02
rms(prec ) = 0.93683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
4.3129 2.4965 2.2034 1.5031 0.9512 1.0391 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.61872646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85249073
PAW double counting = 5912.73404186 -5851.29268724
entropy T*S EENTRO = 0.01410985
eigenvalues EBANDS = -567.98438303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33849738 eV
energy without entropy = -91.35260723 energy(sigma->0) = -91.34320067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3177939E-02 (-0.8688133E-04)
number of electron 49.9999865 magnetization
augmentation part 2.0628319 magnetization
Broyden mixing:
rms(total) = 0.26421E-02 rms(broyden)= 0.26395E-02
rms(prec ) = 0.48004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9796
5.7587 2.7000 2.4052 1.7791 1.1192 1.1192 0.9127 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.74818512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83436053
PAW double counting = 5910.03756918 -5848.59270295
entropy T*S EENTRO = 0.01416412
eigenvalues EBANDS = -567.84353800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34167532 eV
energy without entropy = -91.35583944 energy(sigma->0) = -91.34639669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1362012E-02 (-0.1641333E-04)
number of electron 49.9999865 magnetization
augmentation part 2.0623865 magnetization
Broyden mixing:
rms(total) = 0.19514E-02 rms(broyden)= 0.19509E-02
rms(prec ) = 0.32505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
6.0491 2.7416 2.0802 2.0802 0.9392 0.9392 1.1495 1.1495 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3044.00767986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84180332
PAW double counting = 5913.43620161 -5851.99395310
entropy T*S EENTRO = 0.01415962
eigenvalues EBANDS = -567.59022584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34303733 eV
energy without entropy = -91.35719695 energy(sigma->0) = -91.34775721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1027863E-02 (-0.1779344E-04)
number of electron 49.9999865 magnetization
augmentation part 2.0625719 magnetization
Broyden mixing:
rms(total) = 0.13692E-02 rms(broyden)= 0.13678E-02
rms(prec ) = 0.21357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
6.8759 3.1897 2.5179 2.0424 1.1597 1.1597 1.2288 0.9468 0.9468 1.0422
1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.89695799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83290770
PAW double counting = 5909.14096370 -5847.69701440
entropy T*S EENTRO = 0.01411490
eigenvalues EBANDS = -567.69473603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34406520 eV
energy without entropy = -91.35818010 energy(sigma->0) = -91.34877016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3995947E-03 (-0.3759130E-05)
number of electron 49.9999865 magnetization
augmentation part 2.0624880 magnetization
Broyden mixing:
rms(total) = 0.11996E-02 rms(broyden)= 0.11995E-02
rms(prec ) = 0.16136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.0637 3.3419 2.5451 2.0467 1.6088 1.1475 1.1475 0.9743 0.9743 0.9383
0.9383 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.93562409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83474909
PAW double counting = 5910.69633280 -5849.25299677
entropy T*S EENTRO = 0.01412808
eigenvalues EBANDS = -567.65771082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34446479 eV
energy without entropy = -91.35859287 energy(sigma->0) = -91.34917415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1246304E-03 (-0.1720148E-05)
number of electron 49.9999865 magnetization
augmentation part 2.0625319 magnetization
Broyden mixing:
rms(total) = 0.64099E-03 rms(broyden)= 0.64072E-03
rms(prec ) = 0.89542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0720
7.4469 4.1790 2.5387 2.5387 1.8206 1.0701 1.0701 1.1523 1.1523 1.0504
1.0504 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.91431403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83374249
PAW double counting = 5909.89639077 -5848.45281488
entropy T*S EENTRO = 0.01414040
eigenvalues EBANDS = -567.67839109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34458942 eV
energy without entropy = -91.35872982 energy(sigma->0) = -91.34930289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1582197E-03 (-0.2435842E-05)
number of electron 49.9999865 magnetization
augmentation part 2.0624432 magnetization
Broyden mixing:
rms(total) = 0.36833E-03 rms(broyden)= 0.36788E-03
rms(prec ) = 0.48661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.5850 4.4313 2.6342 2.5007 1.8627 1.0526 1.0526 1.1615 1.1615 1.1915
0.9960 0.9294 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.89413344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83305774
PAW double counting = 5909.55180326 -5848.10822727
entropy T*S EENTRO = 0.01414689
eigenvalues EBANDS = -567.69805175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34474764 eV
energy without entropy = -91.35889453 energy(sigma->0) = -91.34946327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2035294E-04 (-0.1814983E-06)
number of electron 49.9999865 magnetization
augmentation part 2.0624105 magnetization
Broyden mixing:
rms(total) = 0.24528E-03 rms(broyden)= 0.24525E-03
rms(prec ) = 0.33294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0616
7.7810 4.6313 2.5904 2.5904 2.0623 1.1277 1.1277 1.4105 1.4105 1.1795
1.1795 1.0510 0.9424 0.9424 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.90167104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83356956
PAW double counting = 5909.88124048 -5848.43778723
entropy T*S EENTRO = 0.01414321
eigenvalues EBANDS = -567.69091989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34476799 eV
energy without entropy = -91.35891120 energy(sigma->0) = -91.34948240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2294337E-04 (-0.5219374E-06)
number of electron 49.9999865 magnetization
augmentation part 2.0623374 magnetization
Broyden mixing:
rms(total) = 0.23731E-03 rms(broyden)= 0.23703E-03
rms(prec ) = 0.30200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
7.8849 4.8858 2.8923 2.6193 2.0585 1.9202 1.1316 1.1316 1.1312 1.1312
1.0230 1.0230 0.9454 0.9454 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.91179031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83421835
PAW double counting = 5910.05452070 -5848.61125316
entropy T*S EENTRO = 0.01413505
eigenvalues EBANDS = -567.68127849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34479094 eV
energy without entropy = -91.35892599 energy(sigma->0) = -91.34950262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2022573E-05 (-0.9712411E-07)
number of electron 49.9999865 magnetization
augmentation part 2.0623374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.32150573
-Hartree energ DENC = -3043.90668432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83388226
PAW double counting = 5909.94487278 -5848.50151922
entropy T*S EENTRO = 0.01413769
eigenvalues EBANDS = -567.68613908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34479296 eV
energy without entropy = -91.35893065 energy(sigma->0) = -91.34950553
--------------------------------------------------------------------------------------------------------
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 -79.7213 2 -79.7504 3 -79.7575 4 -79.7526 5 -93.1561
6 -93.1448 7 -93.1798 8 -93.1508 9 -39.6759 10 -39.6523
11 -39.6842 12 -39.6511 13 -39.7505 14 -39.7140 15 -40.4214
16 -39.6896 17 -39.6498 18 -40.4231
E-fermi : -5.6986 XC(G=0): -2.5931 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.769 -0.038 -0.022 0.001 0.048 0.028 -0.001
-16.769 20.577 0.049 0.028 -0.001 -0.061 -0.035 0.002
-0.038 0.049 -10.253 0.009 -0.036 12.666 -0.012 0.049
-0.022 0.028 0.009 -10.255 0.061 -0.012 12.668 -0.081
0.001 -0.001 -0.036 0.061 -10.358 0.049 -0.081 12.807
0.048 -0.061 12.666 -0.012 0.049 -15.566 0.016 -0.065
0.028 -0.035 -0.012 12.668 -0.081 0.016 -15.570 0.109
-0.001 0.002 0.049 -0.081 12.807 -0.065 0.109 -15.756
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.133 0.075 -0.004 0.054 0.030 -0.002
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0.133 0.125 2.254 -0.024 0.072 0.274 -0.014 0.050
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-0.004 -0.004 0.072 -0.114 2.478 0.050 -0.082 0.422
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-0.002 -0.001 0.050 -0.082 0.422 0.014 -0.023 0.080
------------------------ 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 254.37096 1253.67759 -430.72913 -66.62973 -75.35542 -691.54458
Hartree 924.02649 1694.32087 425.55049 -49.76971 -48.55835 -449.32393
E(xc) -204.54614 -203.93149 -204.97822 0.02905 -0.09559 -0.60089
Local -1755.14327 -3503.43264 -588.56396 117.41145 120.09741 1117.68174
n-local 14.96346 13.71721 15.75068 -0.40597 0.10466 0.83083
augment 7.53484 6.96195 8.04228 0.04286 0.09548 0.74071
Kinetic 748.30101 728.49797 764.60154 -0.71542 3.89831 22.20632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9595932 -2.6554965 -2.7932706 -0.0374622 0.1864884 -0.0098045
in kB -4.7417932 -4.2545763 -4.4753148 -0.0600210 0.2987875 -0.0157085
external PRESSURE = -4.4905614 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
-----------------------------------------------------------------------------------------------
-.333E+02 0.182E+03 0.635E+02 0.337E+02 -.197E+03 -.725E+02 -.432E+00 0.158E+02 0.899E+01 0.111E-03 -.404E-03 -.342E-03
-.164E+03 -.518E+02 0.109E+03 0.174E+03 0.553E+02 -.117E+03 -.106E+02 -.340E+01 0.831E+01 0.146E-03 0.680E-04 -.277E-03
0.934E+02 0.539E+02 -.186E+03 -.931E+02 -.594E+02 0.205E+03 -.173E+00 0.546E+01 -.191E+02 -.120E-03 -.665E-04 0.157E-03
0.110E+03 -.146E+03 0.503E+02 -.126E+03 0.154E+03 -.622E+02 0.153E+02 -.782E+01 0.119E+02 0.164E-03 0.292E-03 -.820E-04
0.110E+03 0.139E+03 -.188E+02 -.113E+03 -.141E+03 0.188E+02 0.255E+01 0.260E+01 0.136E-01 0.338E-03 -.386E-03 -.356E-03
-.163E+03 0.845E+02 0.395E+02 0.166E+03 -.862E+02 -.398E+02 -.347E+01 0.165E+01 0.287E+00 -.481E-03 0.583E-03 -.113E-03
0.101E+03 -.957E+02 -.131E+03 -.102E+03 0.977E+02 0.133E+03 0.121E+01 -.190E+01 -.247E+01 0.728E-05 0.444E-03 0.112E-03
-.680E+02 -.153E+03 0.750E+02 0.690E+02 0.156E+03 -.759E+02 -.960E+00 -.331E+01 0.956E+00 0.346E-03 -.605E-03 -.122E-03
0.873E+01 0.398E+02 -.331E+02 -.869E+01 -.422E+02 0.351E+02 -.367E-01 0.246E+01 -.208E+01 -.212E-05 -.716E-04 0.318E-06
0.439E+02 0.170E+02 0.281E+02 -.463E+02 -.172E+02 -.301E+02 0.236E+01 0.224E+00 0.209E+01 0.168E-04 -.295E-04 -.959E-05
-.286E+02 0.237E+02 0.417E+02 0.297E+02 -.250E+02 -.446E+02 -.112E+01 0.125E+01 0.278E+01 -.296E-04 0.159E-04 -.251E-04
-.438E+02 0.132E+02 -.288E+02 0.460E+02 -.135E+02 0.312E+02 -.210E+01 0.348E+00 -.237E+01 -.212E-04 0.338E-04 0.320E-05
0.497E+02 -.177E+02 -.121E+02 -.528E+02 0.184E+02 0.121E+02 0.312E+01 -.733E+00 0.139E-01 -.800E-06 0.249E-04 0.575E-04
-.996E+01 -.251E+02 -.483E+02 0.115E+02 0.263E+02 0.509E+02 -.151E+01 -.125E+01 -.252E+01 0.844E-06 0.603E-04 0.503E-04
0.821E+00 -.142E+02 0.124E+02 0.128E+01 0.184E+02 -.139E+02 -.214E+01 -.426E+01 0.149E+01 0.370E-04 -.217E-04 0.291E-04
0.238E+01 -.271E+02 0.477E+02 -.306E+01 0.283E+02 -.507E+02 0.688E+00 -.119E+01 0.293E+01 0.345E-04 -.207E-05 -.157E-04
-.339E+02 -.378E+02 -.159E+02 0.358E+02 0.397E+02 0.175E+02 -.186E+01 -.198E+01 -.164E+01 -.427E-04 -.160E-04 -.270E-04
0.208E+02 0.762E+01 -.179E+01 -.229E+02 -.118E+02 0.322E+01 0.215E+01 0.429E+01 -.147E+01 0.700E-04 0.345E-04 0.176E-04
-----------------------------------------------------------------------------------------------
-.293E+01 -.820E+01 -.816E+01 -.746E-13 -.114E-12 0.111E-13 0.293E+01 0.819E+01 0.816E+01 0.574E-03 -.452E-04 -.943E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74048 2.14555 4.93501 -0.013074 0.103927 0.029455
5.86180 4.53640 4.28352 -0.053463 0.042819 0.006995
3.15786 3.52712 6.67947 0.057457 -0.026746 -0.063516
3.63216 5.76070 5.21538 -0.080994 -0.082307 0.112216
3.33445 2.15438 5.78773 -0.033261 -0.026816 -0.003255
6.12410 2.93886 4.53428 -0.056215 -0.023471 0.019759
2.97353 5.15765 6.60212 0.032587 0.084683 -0.045175
5.06911 5.96322 4.44117 0.085236 0.022490 -0.003646
3.35112 1.02097 6.74524 0.002364 -0.008572 -0.002807
2.21982 2.05141 4.80411 -0.003235 -0.015189 0.026574
6.63347 2.36524 3.27024 0.018185 -0.081296 -0.093180
7.10142 2.78052 5.64119 0.051531 0.019966 0.059819
1.52768 5.49736 6.59408 -0.013169 0.000391 -0.023641
3.67756 5.74097 7.77268 0.007938 0.009864 0.062487
3.16060 9.16717 4.73308 -0.036821 -0.080739 0.007858
4.75879 6.50506 3.09824 0.006377 -0.008252 -0.079042
5.93850 6.88942 5.21748 -0.006557 -0.002304 0.030478
2.83841 8.52317 4.95556 0.035115 0.071552 -0.041377
-----------------------------------------------------------------------------------
total drift: -0.004420 -0.016062 0.004218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3447929608 eV
energy without entropy= -91.3589306547 energy(sigma->0) = -91.34950553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.233 2.983 0.004 4.220
3 1.237 2.972 0.005 4.214
4 1.238 2.969 0.005 4.212
5 0.673 0.954 0.305 1.932
6 0.671 0.957 0.310 1.939
7 0.674 0.958 0.304 1.936
8 0.672 0.957 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.610
User time (sec): 157.866
System time (sec): 0.744
Elapsed time (sec): 158.735
Maximum memory used (kb): 892844.
Average memory used (kb): N/A
Minor page faults: 121885
Major page faults: 0
Voluntary context switches: 2327