iterations/neb0_image09_iter180_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 04:53:07
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 0.216 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.65
3 0.323 0.349 0.678- 7 1.65 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.336 0.097 0.671- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.905 0.425- 18 0.76
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.474- 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)
0.472047410 0.216456670 0.494062930
0.568087870 0.452422780 0.400925780
0.323206710 0.349216650 0.678091510
0.374640090 0.578325740 0.542775900
0.333548560 0.215544900 0.582341290
0.605531280 0.298262530 0.444535890
0.299145400 0.511877850 0.673058570
0.510395190 0.597551810 0.452127000
0.335729700 0.097069370 0.671426420
0.218254270 0.212821230 0.488013390
0.659522340 0.229174370 0.324831550
0.704540100 0.302174840 0.556023280
0.153997330 0.540829870 0.659140150
0.355522990 0.568256100 0.798432770
0.319042130 0.904845640 0.425495000
0.474053480 0.676221210 0.331922710
0.614796640 0.665551040 0.533811710
0.288024630 0.855915350 0.474041870
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)
0.47204741 0.21645667 0.49406293
0.56808787 0.45242278 0.40092578
0.32320671 0.34921665 0.67809151
0.37464009 0.57832574 0.54277590
0.33354856 0.21554490 0.58234129
0.60553128 0.29826253 0.44453589
0.29914540 0.51187785 0.67305857
0.51039519 0.59755181 0.45212700
0.33572970 0.09706937 0.67142642
0.21825427 0.21282123 0.48801339
0.65952234 0.22917437 0.32483155
0.70454010 0.30217484 0.55602328
0.15399733 0.54082987 0.65914015
0.35552299 0.56825610 0.79843277
0.31904213 0.90484564 0.42549500
0.47405348 0.67622121 0.33192271
0.61479664 0.66555104 0.53381171
0.28802463 0.85591535 0.47404187
position of ions in cartesian coordinates (Angst):
4.72047410 2.16456670 4.94062930
5.68087870 4.52422780 4.00925780
3.23206710 3.49216650 6.78091510
3.74640090 5.78325740 5.42775900
3.33548560 2.15544900 5.82341290
6.05531280 2.98262530 4.44535890
2.99145400 5.11877850 6.73058570
5.10395190 5.97551810 4.52127000
3.35729700 0.97069370 6.71426420
2.18254270 2.12821230 4.88013390
6.59522340 2.29174370 3.24831550
7.04540100 3.02174840 5.56023280
1.53997330 5.40829870 6.59140150
3.55522990 5.68256100 7.98432770
3.19042130 9.04845640 4.25495000
4.74053480 6.76221210 3.31922710
6.14796640 6.65551040 5.33811710
2.88024630 8.55915350 4.74041870
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740761E+03 (-0.1428057E+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 = 1067.70504547
-Hartree energ DENC = -2859.32397270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05037230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932823
eigenvalues EBANDS = -267.09952297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.07606833 eV
energy without entropy = 374.05674010 energy(sigma->0) = 374.06962559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708489E+03 (-0.3581131E+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 = 1067.70504547
-Hartree energ DENC = -2859.32397270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05037230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146610
eigenvalues EBANDS = -637.93060696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22712220 eV
energy without entropy = 3.22565610 energy(sigma->0) = 3.22663350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9985361E+02 (-0.9952057E+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 = 1067.70504547
-Hartree energ DENC = -2859.32397270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05037230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450543
eigenvalues EBANDS = -737.79725204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62648355 eV
energy without entropy = -96.64098897 energy(sigma->0) = -96.63131869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4617668E+01 (-0.4606950E+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 = 1067.70504547
-Hartree energ DENC = -2859.32397270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05037230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820477
eigenvalues EBANDS = -742.41861949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24415165 eV
energy without entropy = -101.26235642 energy(sigma->0) = -101.25021991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9126782E-01 (-0.9122713E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6994142 magnetization
Broyden mixing:
rms(total) = 0.22680E+01 rms(broyden)= 0.22671E+01
rms(prec ) = 0.27713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -2859.32397270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05037230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784847
eigenvalues EBANDS = -742.50953101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33541947 eV
energy without entropy = -101.35326795 energy(sigma->0) = -101.34136897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8659002E+01 (-0.3092107E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1305995 magnetization
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -2961.24024593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88786896
PAW double counting = 3154.98769140 -3093.37855348
entropy T*S EENTRO = 0.01759777
eigenvalues EBANDS = -637.29097282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67641743 eV
energy without entropy = -92.69401520 energy(sigma->0) = -92.68228336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8673475E+00 (-0.1714727E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0449987 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1130 1.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -2987.52355707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06548966
PAW double counting = 4869.07978056 -4807.59463211
entropy T*S EENTRO = 0.01543037
eigenvalues EBANDS = -612.19177801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80906994 eV
energy without entropy = -91.82450031 energy(sigma->0) = -91.81421340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755374E+00 (-0.5450812E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0638214 magnetization
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16256E+00
rms(prec ) = 0.22142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1943 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3003.14953100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37131824
PAW double counting = 5639.45684559 -5577.98370737
entropy T*S EENTRO = 0.01410428
eigenvalues EBANDS = -597.48275898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43353259 eV
energy without entropy = -91.44763686 energy(sigma->0) = -91.43823401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8123145E-01 (-0.1311387E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0660378 magnetization
Broyden mixing:
rms(total) = 0.42304E-01 rms(broyden)= 0.42283E-01
rms(prec ) = 0.85123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.4300 1.0966 1.0966 1.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3018.86835413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37407506
PAW double counting = 5939.88823812 -5878.46819955
entropy T*S EENTRO = 0.01406012
eigenvalues EBANDS = -582.63231742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35230114 eV
energy without entropy = -91.36636126 energy(sigma->0) = -91.35698784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8294952E-02 (-0.4391330E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0554712 magnetization
Broyden mixing:
rms(total) = 0.29922E-01 rms(broyden)= 0.29910E-01
rms(prec ) = 0.52944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
2.4708 2.4708 0.9455 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3028.62017597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75744830
PAW double counting = 5952.51310541 -5891.10820312
entropy T*S EENTRO = 0.01440769
eigenvalues EBANDS = -573.24078517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34400619 eV
energy without entropy = -91.35841388 energy(sigma->0) = -91.34880875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4298657E-02 (-0.1157958E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0621714 magnetization
Broyden mixing:
rms(total) = 0.13110E-01 rms(broyden)= 0.13103E-01
rms(prec ) = 0.29206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
2.7918 1.9290 1.9290 0.9517 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3029.93862844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67381526
PAW double counting = 5875.40584599 -5813.95592461
entropy T*S EENTRO = 0.01436190
eigenvalues EBANDS = -571.88797161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34830484 eV
energy without entropy = -91.36266674 energy(sigma->0) = -91.35309214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3247931E-02 (-0.2875966E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0628237 magnetization
Broyden mixing:
rms(total) = 0.10784E-01 rms(broyden)= 0.10783E-01
rms(prec ) = 0.19046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
3.4946 2.5360 1.9868 0.9898 0.9898 1.1437 1.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3032.93025438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77010073
PAW double counting = 5890.25045655 -5828.79639267
entropy T*S EENTRO = 0.01431513
eigenvalues EBANDS = -568.99997480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35155277 eV
energy without entropy = -91.36586790 energy(sigma->0) = -91.35632448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3492291E-02 (-0.1122926E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0610415 magnetization
Broyden mixing:
rms(total) = 0.44779E-02 rms(broyden)= 0.44761E-02
rms(prec ) = 0.91086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
4.2370 2.5385 2.1456 0.9405 1.2968 1.1011 1.1740 1.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3034.42232485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77981550
PAW double counting = 5888.67809293 -5827.22377807
entropy T*S EENTRO = 0.01436033
eigenvalues EBANDS = -567.52140758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35504506 eV
energy without entropy = -91.36940540 energy(sigma->0) = -91.35983184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3195490E-02 (-0.7338359E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0599650 magnetization
Broyden mixing:
rms(total) = 0.38157E-02 rms(broyden)= 0.38127E-02
rms(prec ) = 0.61069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
5.2994 2.6503 2.2746 1.3726 0.9227 1.1188 1.1188 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.13758157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79085764
PAW double counting = 5896.04123665 -5834.58915490
entropy T*S EENTRO = 0.01440712
eigenvalues EBANDS = -566.81820217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35824055 eV
energy without entropy = -91.37264768 energy(sigma->0) = -91.36304293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1410905E-02 (-0.1526670E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0597054 magnetization
Broyden mixing:
rms(total) = 0.33480E-02 rms(broyden)= 0.33476E-02
rms(prec ) = 0.48275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
6.2845 2.8715 2.3557 1.9399 1.1649 1.1649 0.9424 0.9424 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.30853202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79387892
PAW double counting = 5897.30251999 -5835.85123167
entropy T*S EENTRO = 0.01438177
eigenvalues EBANDS = -566.65086511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35965146 eV
energy without entropy = -91.37403323 energy(sigma->0) = -91.36444538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1471622E-02 (-0.3179630E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0608528 magnetization
Broyden mixing:
rms(total) = 0.16261E-02 rms(broyden)= 0.16237E-02
rms(prec ) = 0.24037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
6.8862 3.2461 2.5792 2.0003 1.3366 1.1543 1.1543 0.9431 0.9431 1.0543
1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.18709216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78041069
PAW double counting = 5891.42834237 -5829.97455456
entropy T*S EENTRO = 0.01436187
eigenvalues EBANDS = -566.76278796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36112308 eV
energy without entropy = -91.37548495 energy(sigma->0) = -91.36591037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4606961E-03 (-0.7078989E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0609641 magnetization
Broyden mixing:
rms(total) = 0.12856E-02 rms(broyden)= 0.12851E-02
rms(prec ) = 0.16593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
7.0368 3.5966 2.6795 2.3401 1.7069 1.0555 1.0555 1.1039 1.1039 0.9166
0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.19042285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78009458
PAW double counting = 5891.63958423 -5830.18606330
entropy T*S EENTRO = 0.01437882
eigenvalues EBANDS = -566.75935192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36158378 eV
energy without entropy = -91.37596259 energy(sigma->0) = -91.36637672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2369152E-03 (-0.3870021E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0607727 magnetization
Broyden mixing:
rms(total) = 0.88287E-03 rms(broyden)= 0.88258E-03
rms(prec ) = 0.10748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0544
7.3108 4.2453 2.7425 2.4018 1.7955 1.1682 1.1682 0.9521 0.9521 1.0901
1.0901 0.9271 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.16621619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77914041
PAW double counting = 5891.51168092 -5830.05844641
entropy T*S EENTRO = 0.01438094
eigenvalues EBANDS = -566.78255702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36182069 eV
energy without entropy = -91.37620163 energy(sigma->0) = -91.36661434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4324677E-04 (-0.7244289E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0606017 magnetization
Broyden mixing:
rms(total) = 0.44800E-03 rms(broyden)= 0.44783E-03
rms(prec ) = 0.58823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0410
7.5800 4.3631 2.7562 2.3827 1.8731 0.9698 0.9698 0.9797 1.1320 1.1320
1.1806 1.1806 1.0374 1.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.17870085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78011194
PAW double counting = 5892.46752288 -5831.01463564
entropy T*S EENTRO = 0.01437949
eigenvalues EBANDS = -566.77073842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36186394 eV
energy without entropy = -91.37624342 energy(sigma->0) = -91.36665710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2892766E-04 (-0.5761910E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0606084 magnetization
Broyden mixing:
rms(total) = 0.12787E-03 rms(broyden)= 0.12733E-03
rms(prec ) = 0.20117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0479
7.8322 4.6102 2.6573 2.6573 1.9303 1.7169 1.0166 1.0166 1.1397 1.1397
1.1088 1.1088 0.9176 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.17343776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78005196
PAW double counting = 5892.48115495 -5831.02823476
entropy T*S EENTRO = 0.01437485
eigenvalues EBANDS = -566.77599877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36189287 eV
energy without entropy = -91.37626771 energy(sigma->0) = -91.36668448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1775850E-04 (-0.2766065E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0606095 magnetization
Broyden mixing:
rms(total) = 0.20400E-03 rms(broyden)= 0.20396E-03
rms(prec ) = 0.25791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.9171 4.7257 2.7189 2.7189 1.9519 1.9519 1.0552 1.0552 1.0694 1.0694
1.1194 1.1194 0.9274 0.9274 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.17158387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77996028
PAW double counting = 5892.60269745 -5831.14982306
entropy T*S EENTRO = 0.01437460
eigenvalues EBANDS = -566.77773271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36191062 eV
energy without entropy = -91.37628523 energy(sigma->0) = -91.36670216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3757345E-05 (-0.5246125E-07)
number of electron 49.9999976 magnetization
augmentation part 2.0606095 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.70504547
-Hartree energ DENC = -3035.17174839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77995785
PAW double counting = 5892.66638197 -5831.21349900
entropy T*S EENTRO = 0.01437530
eigenvalues EBANDS = -566.77757877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36191438 eV
energy without entropy = -91.37628968 energy(sigma->0) = -91.36670615
--------------------------------------------------------------------------------------------------------
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 -79.7051 2 -79.7041 3 -79.7332 4 -79.7519 5 -93.1434
6 -93.1412 7 -93.1768 8 -93.1406 9 -39.6846 10 -39.6622
11 -39.6911 12 -39.6391 13 -39.7135 14 -39.7127 15 -40.3899
16 -39.6789 17 -39.6585 18 -40.3951
E-fermi : -5.7222 XC(G=0): -2.6009 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.7993 2.00000
3 -23.7951 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050
-0.019 0.024 0.013 -10.256 0.065 -0.017 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
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0.024 -0.030 -0.017 12.669 -0.087 0.023 -15.570 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
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------------------------ 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 109.92395 1219.61359 -261.83460 -41.30670 -45.75164 -738.21136
Hartree 811.55098 1672.52002 551.10052 -35.45163 -28.79560 -476.44534
E(xc) -204.55313 -203.98122 -204.73613 0.03646 -0.11052 -0.67775
Local -1500.90513 -3450.98413 -876.89821 78.40545 70.47047 1188.67975
n-local 15.03407 14.37874 15.11896 -0.38222 0.36300 1.02354
augment 7.62592 6.96731 7.91449 0.01134 0.06170 0.79967
Kinetic 750.70450 731.19330 758.63159 -1.44035 3.89352 24.83792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0857811 -2.7593345 -3.1703332 -0.1276339 0.1309350 0.0064392
in kB -4.9439686 -4.4209432 -5.0794360 -0.2044921 0.2097811 0.0103168
external PRESSURE = -4.8147826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.351E+02 0.183E+03 0.578E+02 0.360E+02 -.199E+03 -.655E+02 -.955E+00 0.159E+02 0.768E+01 0.716E-04 0.149E-03 0.200E-03
-.125E+03 -.442E+02 0.166E+03 0.129E+03 0.458E+02 -.185E+03 -.388E+01 -.166E+01 0.189E+02 0.106E-03 0.209E-03 -.377E-03
0.801E+02 0.584E+02 -.191E+03 -.773E+02 -.643E+02 0.210E+03 -.278E+01 0.592E+01 -.197E+02 -.392E-04 0.138E-04 0.511E-03
0.888E+02 -.156E+03 0.151E+02 -.101E+03 0.165E+03 -.229E+02 0.120E+02 -.925E+01 0.793E+01 -.748E-04 0.279E-03 0.307E-04
0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.142E+03 0.175E+02 0.256E+01 0.239E+01 0.718E-01 -.625E-03 0.211E-03 0.659E-03
-.166E+03 0.798E+02 0.402E+02 0.169E+03 -.810E+02 -.401E+02 -.335E+01 0.119E+01 -.107E+00 0.509E-03 0.620E-03 -.299E-03
0.107E+03 -.918E+02 -.130E+03 -.109E+03 0.934E+02 0.132E+03 0.180E+01 -.157E+01 -.242E+01 0.178E-03 -.118E-03 -.820E-04
-.758E+02 -.155E+03 0.578E+02 0.775E+02 0.158E+03 -.585E+02 -.169E+01 -.305E+01 0.704E+00 -.164E-03 -.181E-03 0.483E-04
0.888E+01 0.412E+02 -.307E+02 -.883E+01 -.438E+02 0.327E+02 -.527E-01 0.258E+01 -.194E+01 -.529E-04 -.508E-04 0.595E-04
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.675E-01 0.200E+01 -.642E-04 -.254E-05 0.273E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.530E-04 -.239E-05 -.715E-04
-.455E+02 0.825E+01 -.283E+02 0.475E+02 -.818E+01 0.306E+02 -.209E+01 -.768E-01 -.234E+01 0.573E-04 0.371E-04 0.320E-04
0.508E+02 -.164E+02 -.863E+01 -.539E+02 0.170E+02 0.832E+01 0.312E+01 -.622E+00 0.300E+00 -.126E-05 -.177E-05 0.414E-04
-.595E+01 -.240E+02 -.486E+02 0.718E+01 0.252E+02 0.513E+02 -.121E+01 -.121E+01 -.270E+01 0.785E-05 0.211E-04 0.265E-04
0.116E+01 -.130E+02 0.225E+02 0.807E+00 0.161E+02 -.256E+02 -.204E+01 -.321E+01 0.321E+01 0.220E-04 -.347E-04 0.372E-04
0.288E+01 -.325E+02 0.424E+02 -.369E+01 0.342E+02 -.451E+02 0.800E+00 -.172E+01 0.263E+01 0.114E-04 0.234E-04 -.188E-04
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.344E-04 0.447E-05 0.350E-05
0.205E+02 0.477E+01 -.678E+01 -.225E+02 -.791E+01 0.987E+01 0.205E+01 0.324E+01 -.319E+01 0.528E-04 0.686E-05 0.169E-04
-----------------------------------------------------------------------------------------------
-.337E+01 -.895E+01 -.118E+02 0.135E-12 0.169E-12 0.000E+00 0.336E+01 0.894E+01 0.119E+02 0.135E-04 0.118E-02 0.844E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72047 2.16457 4.94063 -0.000372 0.008203 -0.003937
5.68088 4.52423 4.00926 -0.007969 -0.054344 0.019438
3.23207 3.49217 6.78092 0.006598 0.006708 -0.032337
3.74640 5.78326 5.42776 -0.051666 -0.028539 0.065249
3.33549 2.15545 5.82341 0.007935 -0.008860 0.000392
6.05531 2.98263 4.44536 0.010058 0.010483 -0.010846
2.99145 5.11878 6.73059 0.037901 0.041567 -0.057485
5.10395 5.97552 4.52127 0.021515 0.008203 0.000078
3.35730 0.97069 6.71426 -0.005827 -0.016330 0.024809
2.18254 2.12821 4.88013 0.002551 -0.007432 0.002335
6.59522 2.29174 3.24832 -0.008180 0.000146 -0.002062
7.04540 3.02175 5.56023 -0.007902 -0.005936 -0.004474
1.53997 5.40830 6.59140 -0.006598 0.001936 -0.006976
3.55523 5.68256 7.98433 0.010082 0.014276 0.015476
3.19042 9.04846 4.25495 -0.069546 -0.084896 0.092696
4.74053 6.76221 3.31923 -0.002482 0.001879 -0.021010
6.14797 6.65551 5.33812 0.005961 0.001125 0.020595
2.88025 8.55915 4.74042 0.057941 0.111809 -0.101941
-----------------------------------------------------------------------------------
total drift: -0.013673 -0.007932 0.012330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3619143817 eV
energy without entropy= -91.3762896773 energy(sigma->0) = -91.36670615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.671 0.956 0.306 1.933
7 0.673 0.956 0.305 1.933
8 0.672 0.957 0.306 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.709
User time (sec): 157.869
System time (sec): 0.840
Elapsed time (sec): 158.854
Maximum memory used (kb): 886692.
Average memory used (kb): N/A
Minor page faults: 179839
Major page faults: 0
Voluntary context switches: 2435