iterations/neb0_image05_iter112_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:42:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.227 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.426- 6 1.63 8 1.70
3 0.324 0.357 0.672- 7 1.62 5 1.66
4 0.335 0.595 0.537- 18 0.99 7 1.69 8 2.11
5 0.331 0.224 0.573- 9 1.48 10 1.49 1 1.63 3 1.66
6 0.592 0.333 0.449- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.515 0.678- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.507 0.651 0.428- 16 1.50 17 1.50 15 1.58 2 1.70 4 2.11
9 0.328 0.103 0.659- 5 1.48
10 0.213 0.227 0.482- 5 1.49
11 0.649 0.278 0.322- 6 1.49
12 0.694 0.329 0.559- 6 1.50
13 0.140 0.537 0.682- 7 1.48
14 0.359 0.576 0.792- 7 1.48
15 0.411 0.776 0.440- 8 1.58
16 0.525 0.675 0.282- 8 1.50
17 0.607 0.698 0.529- 8 1.50
18 0.305 0.689 0.531- 4 0.99
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)
0.471026900 0.227361520 0.490028650
0.532235090 0.482325440 0.425860990
0.324168860 0.357051010 0.671994420
0.334563740 0.594953200 0.536952330
0.330782420 0.223777500 0.573364970
0.592110340 0.332543870 0.448706360
0.286558360 0.514908210 0.678224510
0.506871300 0.650519790 0.428308230
0.328347030 0.102841110 0.659422030
0.213463130 0.227239800 0.481574410
0.649004280 0.278495230 0.322457540
0.694062020 0.328765210 0.558964570
0.139728450 0.536527650 0.681793890
0.359260570 0.576418860 0.791858990
0.411254990 0.776128150 0.439719140
0.524815300 0.675255790 0.281758040
0.607262390 0.698152000 0.528980900
0.304570900 0.689253580 0.531088040
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)
0.47102690 0.22736152 0.49002865
0.53223509 0.48232544 0.42586099
0.32416886 0.35705101 0.67199442
0.33456374 0.59495320 0.53695233
0.33078242 0.22377750 0.57336497
0.59211034 0.33254387 0.44870636
0.28655836 0.51490821 0.67822451
0.50687130 0.65051979 0.42830823
0.32834703 0.10284111 0.65942203
0.21346313 0.22723980 0.48157441
0.64900428 0.27849523 0.32245754
0.69406202 0.32876521 0.55896457
0.13972845 0.53652765 0.68179389
0.35926057 0.57641886 0.79185899
0.41125499 0.77612815 0.43971914
0.52481530 0.67525579 0.28175804
0.60726239 0.69815200 0.52898090
0.30457090 0.68925358 0.53108804
position of ions in cartesian coordinates (Angst):
4.71026900 2.27361520 4.90028650
5.32235090 4.82325440 4.25860990
3.24168860 3.57051010 6.71994420
3.34563740 5.94953200 5.36952330
3.30782420 2.23777500 5.73364970
5.92110340 3.32543870 4.48706360
2.86558360 5.14908210 6.78224510
5.06871300 6.50519790 4.28308230
3.28347030 1.02841110 6.59422030
2.13463130 2.27239800 4.81574410
6.49004280 2.78495230 3.22457540
6.94062020 3.28765210 5.58964570
1.39728450 5.36527650 6.81793890
3.59260570 5.76418860 7.91858990
4.11254990 7.76128150 4.39719140
5.24815300 6.75255790 2.81758040
6.07262390 6.98152000 5.28980900
3.04570900 6.89253580 5.31088040
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3725854E+03 (-0.1430020E+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 = 1128.31467558
-Hartree energ DENC = -2921.94690691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50546171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00435737
eigenvalues EBANDS = -267.00827339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.58541762 eV
energy without entropy = 372.58977499 energy(sigma->0) = 372.58687008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3689029E+03 (-0.3566595E+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 = 1128.31467558
-Hartree energ DENC = -2921.94690691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50546171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00420798
eigenvalues EBANDS = -635.91977633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68248004 eV
energy without entropy = 3.67827205 energy(sigma->0) = 3.68107738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9776196E+02 (-0.9739776E+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 = 1128.31467558
-Hartree energ DENC = -2921.94690691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50546171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184359
eigenvalues EBANDS = -733.68937418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.07948221 eV
energy without entropy = -94.09132580 energy(sigma->0) = -94.08343007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4719214E+01 (-0.4706887E+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 = 1128.31467558
-Hartree energ DENC = -2921.94690691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50546171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -738.40834229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79869634 eV
energy without entropy = -98.81029391 energy(sigma->0) = -98.80256220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1016071E+00 (-0.1015502E+00)
number of electron 49.9999980 magnetization
augmentation part 2.6577825 magnetization
Broyden mixing:
rms(total) = 0.21838E+01 rms(broyden)= 0.21828E+01
rms(prec ) = 0.26874E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -2921.94690691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50546171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -738.50994909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90030349 eV
energy without entropy = -98.91190071 energy(sigma->0) = -98.90416923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8335235E+01 (-0.2865993E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1097976 magnetization
Broyden mixing:
rms(total) = 0.11200E+01 rms(broyden)= 0.11196E+01
rms(prec ) = 0.12608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3020.60510705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99829564
PAW double counting = 3056.91295234 -2995.23910524
entropy T*S EENTRO = 0.01311584
eigenvalues EBANDS = -636.59504718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56506887 eV
energy without entropy = -90.57818471 energy(sigma->0) = -90.56944081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8749642E+00 (-0.1800834E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0239918 magnetization
Broyden mixing:
rms(total) = 0.46876E+00 rms(broyden)= 0.46870E+00
rms(prec ) = 0.57803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.1318 1.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3046.50046262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08052457
PAW double counting = 4598.53228696 -4536.96017447
entropy T*S EENTRO = 0.01208433
eigenvalues EBANDS = -611.80419018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69010463 eV
energy without entropy = -89.70218897 energy(sigma->0) = -89.69413275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3903403E+00 (-0.6236838E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0441438 magnetization
Broyden mixing:
rms(total) = 0.15610E+00 rms(broyden)= 0.15609E+00
rms(prec ) = 0.22000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
2.1516 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3061.37674938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30974648
PAW double counting = 5286.86049132 -5225.28213973
entropy T*S EENTRO = 0.01164452
eigenvalues EBANDS = -597.77258436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29976438 eV
energy without entropy = -89.31140890 energy(sigma->0) = -89.30364588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8227758E-01 (-0.1249492E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0486746 magnetization
Broyden mixing:
rms(total) = 0.44647E-01 rms(broyden)= 0.44624E-01
rms(prec ) = 0.93110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.3751 1.1482 1.1482 1.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3076.33768200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23160409
PAW double counting = 5534.86506831 -5473.32955796
entropy T*S EENTRO = 0.01167053
eigenvalues EBANDS = -583.60841655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21748680 eV
energy without entropy = -89.22915733 energy(sigma->0) = -89.22137698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1157297E-01 (-0.5144996E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0365873 magnetization
Broyden mixing:
rms(total) = 0.34476E-01 rms(broyden)= 0.34462E-01
rms(prec ) = 0.61561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
2.3287 2.3287 0.9101 1.1359 1.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3085.40995331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61388680
PAW double counting = 5587.27039817 -5525.75347108
entropy T*S EENTRO = 0.01178698
eigenvalues EBANDS = -574.88838817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20591383 eV
energy without entropy = -89.21770080 energy(sigma->0) = -89.20984282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1725482E-02 (-0.1213393E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0425638 magnetization
Broyden mixing:
rms(total) = 0.12340E-01 rms(broyden)= 0.12332E-01
rms(prec ) = 0.33810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.6893 2.2611 1.0050 1.0366 1.1405 1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3086.93777501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54992747
PAW double counting = 5522.87998759 -5461.32146601
entropy T*S EENTRO = 0.01175778
eigenvalues EBANDS = -573.33989790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20763931 eV
energy without entropy = -89.21939709 energy(sigma->0) = -89.21155857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1707835E-02 (-0.3376582E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0431003 magnetization
Broyden mixing:
rms(total) = 0.12581E-01 rms(broyden)= 0.12580E-01
rms(prec ) = 0.24762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
2.7430 2.7430 0.9387 1.2692 1.2692 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3089.55576756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62968380
PAW double counting = 5527.96702768 -5466.40275069
entropy T*S EENTRO = 0.01177556
eigenvalues EBANDS = -570.80914272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20934714 eV
energy without entropy = -89.22112270 energy(sigma->0) = -89.21327233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.5708928E-02 (-0.2898059E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0412803 magnetization
Broyden mixing:
rms(total) = 0.72441E-02 rms(broyden)= 0.72406E-02
rms(prec ) = 0.13227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
3.8308 2.3366 2.3366 0.9289 1.1188 1.1188 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3091.39124620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64442294
PAW double counting = 5521.78490817 -5460.21516829
entropy T*S EENTRO = 0.01181957
eigenvalues EBANDS = -568.99961903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21505607 eV
energy without entropy = -89.22687564 energy(sigma->0) = -89.21899593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2607354E-02 (-0.8526535E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0405770 magnetization
Broyden mixing:
rms(total) = 0.54826E-02 rms(broyden)= 0.54817E-02
rms(prec ) = 0.89915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
4.6761 2.5039 2.4036 1.1969 1.1969 0.9073 1.0360 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.46287274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67600192
PAW double counting = 5529.56400047 -5467.99471161
entropy T*S EENTRO = 0.01181345
eigenvalues EBANDS = -567.96172170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21766343 eV
energy without entropy = -89.22947687 energy(sigma->0) = -89.22160124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2981912E-02 (-0.9593778E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0408013 magnetization
Broyden mixing:
rms(total) = 0.34974E-02 rms(broyden)= 0.34945E-02
rms(prec ) = 0.54336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
5.4653 2.6379 2.1914 1.4727 1.0511 1.0511 1.1366 1.1366 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.68272565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66855028
PAW double counting = 5524.98948195 -5463.42078172
entropy T*S EENTRO = 0.01179917
eigenvalues EBANDS = -567.73679614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22064534 eV
energy without entropy = -89.23244451 energy(sigma->0) = -89.22457840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1057188E-02 (-0.1268334E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0411741 magnetization
Broyden mixing:
rms(total) = 0.24393E-02 rms(broyden)= 0.24390E-02
rms(prec ) = 0.37820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
6.1856 2.8532 2.3695 1.9479 0.9285 1.0701 1.0701 1.1459 1.1459 1.0797
1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.61970242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65959260
PAW double counting = 5523.80299396 -5462.23323667
entropy T*S EENTRO = 0.01180241
eigenvalues EBANDS = -567.79297918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22170253 eV
energy without entropy = -89.23350494 energy(sigma->0) = -89.22563666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1095526E-02 (-0.1999173E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0414097 magnetization
Broyden mixing:
rms(total) = 0.10838E-02 rms(broyden)= 0.10819E-02
rms(prec ) = 0.17981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
6.5419 3.0669 2.2917 2.2917 1.5660 1.0566 1.0566 1.1261 1.1261 1.0036
1.0036 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.65427962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65704907
PAW double counting = 5525.53689913 -5463.96735420
entropy T*S EENTRO = 0.01180639
eigenvalues EBANDS = -567.75674560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22279805 eV
energy without entropy = -89.23460444 energy(sigma->0) = -89.22673352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4662682E-03 (-0.4725827E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0412073 magnetization
Broyden mixing:
rms(total) = 0.66724E-03 rms(broyden)= 0.66692E-03
rms(prec ) = 0.10038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9482
7.1366 3.5839 2.5619 2.2047 1.0637 1.0637 1.4355 0.9422 0.9422 1.1031
1.1031 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.64676389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65666005
PAW double counting = 5526.49510284 -5464.92614331
entropy T*S EENTRO = 0.01180604
eigenvalues EBANDS = -567.76375283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22326432 eV
energy without entropy = -89.23507036 energy(sigma->0) = -89.22719967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1224185E-03 (-0.1046135E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0411931 magnetization
Broyden mixing:
rms(total) = 0.38623E-03 rms(broyden)= 0.38612E-03
rms(prec ) = 0.59030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9645
7.2333 3.8980 2.5887 2.0766 1.6473 1.6473 1.0661 1.0661 1.1426 1.1426
1.1142 0.9266 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.64987815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65654091
PAW double counting = 5526.66587752 -5465.09678428
entropy T*S EENTRO = 0.01180425
eigenvalues EBANDS = -567.76077376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22338674 eV
energy without entropy = -89.23519098 energy(sigma->0) = -89.22732149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1017432E-03 (-0.1894495E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0412632 magnetization
Broyden mixing:
rms(total) = 0.53633E-03 rms(broyden)= 0.53599E-03
rms(prec ) = 0.70322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.5323 4.5211 2.6330 2.6330 1.9729 1.4616 1.0674 1.0674 1.1133 1.1133
0.9091 0.9771 0.9771 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.63599124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65611677
PAW double counting = 5526.20994288 -5464.64069557
entropy T*S EENTRO = 0.01180221
eigenvalues EBANDS = -567.77449031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22348848 eV
energy without entropy = -89.23529069 energy(sigma->0) = -89.22742255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2965927E-04 (-0.3914349E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0412129 magnetization
Broyden mixing:
rms(total) = 0.32952E-03 rms(broyden)= 0.32949E-03
rms(prec ) = 0.42572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9788
7.6931 4.6764 2.8360 2.5249 2.0056 1.4958 1.1216 1.1216 1.0469 1.0469
1.1150 1.1150 0.9289 0.9289 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.63795003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65633029
PAW double counting = 5526.30076117 -5464.73163797
entropy T*S EENTRO = 0.01180360
eigenvalues EBANDS = -567.77265199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22351814 eV
energy without entropy = -89.23532174 energy(sigma->0) = -89.22745267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7098176E-05 (-0.3946760E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0412129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.31467558
-Hartree energ DENC = -3092.64277101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65657372
PAW double counting = 5526.37166374 -5464.80262969
entropy T*S EENTRO = 0.01180459
eigenvalues EBANDS = -567.76799338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22352524 eV
energy without entropy = -89.23532983 energy(sigma->0) = -89.22746010
--------------------------------------------------------------------------------------------------------
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 -79.5100 2 -79.0367 3 -80.0760 4 -80.9349 5 -93.2255
6 -92.8207 7 -93.6713 8 -92.7678 9 -39.7935 10 -39.7597
11 -39.3315 12 -39.3326 13 -40.1726 14 -40.1591 15 -38.5952
16 -38.9586 17 -39.2478 18 -44.5215
E-fermi : -5.0155 XC(G=0): -2.5947 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3346 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.650 -16.723 -0.046 -0.022 0.014 0.057 0.028 -0.018
-16.723 20.517 0.058 0.028 -0.018 -0.073 -0.036 0.023
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-0.022 0.028 0.014 -10.212 0.058 -0.019 12.609 -0.077
0.014 -0.018 -0.044 0.058 -10.303 0.059 -0.077 12.730
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0.028 -0.036 -0.019 12.609 -0.077 0.026 -15.486 0.104
-0.018 0.023 0.059 -0.077 12.730 -0.079 0.104 -15.649
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.160 0.078 -0.050 0.065 0.032 -0.020
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0.160 0.149 2.285 -0.032 0.082 0.294 -0.021 0.060
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-0.020 -0.009 0.060 -0.079 0.404 0.017 -0.022 0.075
------------------------ 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 68.07489 1354.90971 -294.67202 -93.80162 -121.35383 -672.83557
Hartree 817.83074 1718.03936 556.76277 -54.03185 -79.78202 -469.10207
E(xc) -204.17656 -203.17543 -204.49895 -0.03673 -0.19911 -0.63096
Local -1472.14375 -3614.26336 -858.76719 141.55707 196.38618 1125.49703
n-local 13.40757 15.74830 15.05346 -2.54931 0.65126 2.65864
augment 8.02554 5.70109 8.27859 0.81411 0.12777 0.35395
Kinetic 759.10901 710.73074 768.05474 8.94199 4.03083 12.39212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3394906 -4.7765566 -2.2555409 0.8936610 -0.1389156 -1.6668637
in kB -3.7482788 -7.6528907 -3.6137766 1.4318033 -0.2225674 -2.6706113
external PRESSURE = -5.0049820 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
-----------------------------------------------------------------------------------------------
-.545E+02 0.199E+03 0.693E+02 0.604E+02 -.218E+03 -.784E+02 -.594E+01 0.186E+02 0.910E+01 0.284E-03 -.129E-02 -.727E-03
-.101E+03 -.398E+02 0.122E+03 0.947E+02 0.421E+02 -.128E+03 0.658E+01 -.220E+01 0.640E+01 -.311E-03 0.430E-03 -.586E-03
0.650E+02 0.703E+02 -.191E+03 -.581E+02 -.785E+02 0.208E+03 -.703E+01 0.825E+01 -.176E+02 0.428E-04 -.361E-03 0.473E-03
0.103E+03 -.104E+03 0.334E+02 -.919E+02 0.843E+02 -.523E+02 -.116E+02 0.198E+02 0.190E+02 -.577E-04 -.107E-03 -.801E-03
0.118E+03 0.148E+03 -.113E+02 -.120E+03 -.150E+03 0.102E+02 0.171E+01 0.257E+01 0.102E+01 0.440E-03 -.733E-04 -.309E-03
-.176E+03 0.634E+02 0.457E+02 0.179E+03 -.639E+02 -.465E+02 -.335E+01 0.602E+00 0.704E+00 -.519E-03 0.555E-04 -.264E-03
0.988E+02 -.799E+02 -.143E+03 -.101E+03 0.809E+02 0.146E+03 0.209E+01 -.116E+01 -.320E+01 0.486E-04 -.780E-05 -.776E-04
-.563E+02 -.146E+03 0.618E+02 0.634E+02 0.153E+03 -.655E+02 -.707E+01 -.738E+01 0.363E+01 -.244E-05 -.340E-03 -.221E-03
0.104E+02 0.422E+02 -.279E+02 -.104E+02 -.448E+02 0.298E+02 0.335E-01 0.263E+01 -.185E+01 0.588E-05 -.125E-03 0.299E-05
0.454E+02 0.164E+02 0.273E+02 -.479E+02 -.164E+02 -.293E+02 0.248E+01 -.569E-01 0.196E+01 -.774E-04 -.318E-04 -.106E-03
-.310E+02 0.206E+02 0.419E+02 0.322E+02 -.217E+02 -.446E+02 -.120E+01 0.117E+01 0.270E+01 0.656E-04 -.118E-03 -.133E-03
-.462E+02 0.798E+01 -.271E+02 0.482E+02 -.797E+01 0.292E+02 -.208E+01 0.101E+00 -.224E+01 0.118E-03 -.406E-04 0.400E-04
0.514E+02 -.123E+02 -.156E+02 -.546E+02 0.127E+02 0.157E+02 0.319E+01 -.443E+00 -.605E-01 -.130E-03 0.983E-05 0.320E-04
-.108E+02 -.241E+02 -.485E+02 0.124E+02 0.254E+02 0.511E+02 -.161E+01 -.133E+01 -.250E+01 0.521E-04 0.852E-04 0.131E-03
0.871E+01 -.442E+02 0.136E+02 -.976E+01 0.460E+02 -.137E+02 0.116E+01 -.208E+01 0.410E-01 0.264E-04 0.981E-04 -.560E-04
-.101E+02 -.216E+02 0.464E+02 0.107E+02 0.221E+02 -.494E+02 -.282E+00 -.535E+00 0.295E+01 0.474E-04 0.656E-04 -.706E-04
-.379E+02 -.290E+02 -.212E+02 0.400E+02 0.299E+02 0.230E+02 -.199E+01 -.100E+01 -.204E+01 -.141E-05 0.784E-04 -.362E-04
0.453E+02 -.968E+02 0.466E+01 -.475E+02 0.104E+03 -.543E+01 0.219E+01 -.739E+01 0.702E+00 0.428E-04 -.682E-04 -.371E-04
-----------------------------------------------------------------------------------------------
0.227E+02 -.302E+02 -.187E+02 -.639E-13 0.114E-12 0.129E-12 -.227E+02 0.302E+02 0.187E+02 0.738E-04 -.174E-02 -.275E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71027 2.27362 4.90029 -0.073790 -0.029493 -0.015811
5.32235 4.82325 4.25861 0.036764 0.099422 0.071848
3.24169 3.57051 6.71994 -0.052205 0.062603 -0.065796
3.34564 5.94953 5.36952 -0.264208 0.223640 0.154240
3.30782 2.23777 5.73365 0.082275 0.010934 -0.013773
5.92110 3.32544 4.48706 -0.040086 0.125556 -0.038351
2.86558 5.14908 6.78225 -0.120843 -0.116170 0.253201
5.06871 6.50520 4.28308 0.040218 0.143438 -0.101910
3.28347 1.02841 6.59422 -0.002036 0.021889 0.039588
2.13463 2.27240 4.81574 0.031040 0.001471 -0.032365
6.49004 2.78495 3.22458 0.038467 0.063622 -0.030948
6.94062 3.28765 5.58965 -0.114229 0.117599 -0.112551
1.39728 5.36528 6.81794 -0.073816 -0.012008 0.137968
3.59261 5.76419 7.91859 -0.028893 -0.015468 0.076033
4.11255 7.76128 4.39719 0.111239 -0.262872 -0.031252
5.24815 6.75256 2.81758 0.362605 -0.083959 -0.011111
6.07262 6.98152 5.28981 0.082153 -0.082645 -0.206842
3.04571 6.89254 5.31088 -0.014653 -0.267561 -0.072170
-----------------------------------------------------------------------------------
total drift: -0.004846 -0.000371 0.003531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2235252391 eV
energy without entropy= -89.2353298306 energy(sigma->0) = -89.22746010
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.971 0.005 4.214
2 1.232 2.970 0.004 4.207
3 1.236 2.974 0.005 4.215
4 1.252 2.947 0.010 4.208
5 0.673 0.957 0.303 1.933
6 0.668 0.950 0.309 1.927
7 0.679 0.960 0.291 1.930
8 0.660 0.891 0.217 1.769
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 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 9.15 15.63 1.14 25.92
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 159.075
User time (sec): 157.787
System time (sec): 1.288
Elapsed time (sec): 159.411
Maximum memory used (kb): 888184.
Average memory used (kb): N/A
Minor page faults: 174732
Major page faults: 0
Voluntary context switches: 3651