iterations/neb0_image07_iter251_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 08:13:18
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 0.477 0.218 0.500- 6 1.64 5 1.64
2 0.588 0.455 0.429- 8 1.64 6 1.64
3 0.313 0.352 0.669- 5 1.64 7 1.64
4 0.350 0.560 0.501- 8 1.64 7 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.614 0.295 0.455- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.513 0.647- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.496 0.591 0.431- 16 1.49 17 1.50 2 1.64 4 1.64
9 0.342 0.102 0.683- 5 1.48
10 0.226 0.193 0.486- 5 1.49
11 0.661 0.234 0.328- 6 1.49
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.545 0.646- 7 1.48
14 0.365 0.581 0.757- 7 1.48
15 0.339 0.929 0.502- 18 0.75
16 0.470 0.636 0.292- 8 1.49
17 0.568 0.696 0.511- 8 1.50
18 0.311 0.877 0.549- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476890800 0.218427890 0.500238410
0.587771110 0.454957000 0.428724000
0.313379360 0.351663440 0.668682910
0.350444790 0.559971750 0.500638840
0.335716920 0.212831200 0.584030700
0.614381730 0.294904500 0.454918020
0.291120140 0.513249090 0.647424410
0.496296410 0.590738550 0.431145640
0.342143060 0.102029980 0.682558180
0.225651750 0.193314290 0.485646030
0.660666350 0.233652670 0.327599430
0.717193290 0.283926330 0.562314620
0.146736740 0.545116050 0.645842420
0.364721170 0.580877090 0.757218480
0.338625980 0.928561360 0.502097960
0.469856020 0.635522090 0.291781720
0.567900550 0.695544670 0.511171180
0.310589660 0.877229860 0.549024750
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)
0.47689080 0.21842789 0.50023841
0.58777111 0.45495700 0.42872400
0.31337936 0.35166344 0.66868291
0.35044479 0.55997175 0.50063884
0.33571692 0.21283120 0.58403070
0.61438173 0.29490450 0.45491802
0.29112014 0.51324909 0.64742441
0.49629641 0.59073855 0.43114564
0.34214306 0.10202998 0.68255818
0.22565175 0.19331429 0.48564603
0.66066635 0.23365267 0.32759943
0.71719329 0.28392633 0.56231462
0.14673674 0.54511605 0.64584242
0.36472117 0.58087709 0.75721848
0.33862598 0.92856136 0.50209796
0.46985602 0.63552209 0.29178172
0.56790055 0.69554467 0.51117118
0.31058966 0.87722986 0.54902475
position of ions in cartesian coordinates (Angst):
4.76890800 2.18427890 5.00238410
5.87771110 4.54957000 4.28724000
3.13379360 3.51663440 6.68682910
3.50444790 5.59971750 5.00638840
3.35716920 2.12831200 5.84030700
6.14381730 2.94904500 4.54918020
2.91120140 5.13249090 6.47424410
4.96296410 5.90738550 4.31145640
3.42143060 1.02029980 6.82558180
2.25651750 1.93314290 4.85646030
6.60666350 2.33652670 3.27599430
7.17193290 2.83926330 5.62314620
1.46736740 5.45116050 6.45842420
3.64721170 5.80877090 7.57218480
3.38625980 9.28561360 5.02097960
4.69856020 6.35522090 2.91781720
5.67900550 6.95544670 5.11171180
3.10589660 8.77229860 5.49024750
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4060 (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) : 0.3718322E+03 (-0.1432554E+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 = 1097.15981412
-Hartree energ DENC = -2887.89949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16218252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00215650
eigenvalues EBANDS = -270.31729177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.83218243 eV
energy without entropy = 371.83002593 energy(sigma->0) = 371.83146359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679693E+03 (-0.3561969E+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 = 1097.15981412
-Hartree energ DENC = -2887.89949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16218252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00880320
eigenvalues EBANDS = -638.29328480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86283610 eV
energy without entropy = 3.85403289 energy(sigma->0) = 3.85990169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1005221E+03 (-0.1001935E+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 = 1097.15981412
-Hartree energ DENC = -2887.89949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16218252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01429758
eigenvalues EBANDS = -738.82087330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65925802 eV
energy without entropy = -96.67355560 energy(sigma->0) = -96.66402388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4522375E+01 (-0.4510874E+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 = 1097.15981412
-Hartree energ DENC = -2887.89949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16218252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01587575
eigenvalues EBANDS = -743.34482642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18163297 eV
energy without entropy = -101.19750872 energy(sigma->0) = -101.18692488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8914659E-01 (-0.8909520E-01)
number of electron 50.0000168 magnetization
augmentation part 2.7007886 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -2887.89949693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16218252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564937
eigenvalues EBANDS = -743.43374663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27077956 eV
energy without entropy = -101.28642893 energy(sigma->0) = -101.27599602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8658319E+01 (-0.3090962E+01)
number of electron 50.0000141 magnetization
augmentation part 2.1320447 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -2989.84846687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98674980
PAW double counting = 3161.83212732 -3100.22550815
entropy T*S EENTRO = 0.01666796
eigenvalues EBANDS = -638.16899587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61246051 eV
energy without entropy = -92.62912846 energy(sigma->0) = -92.61801649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8568044E+00 (-0.1719882E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0459565 magnetization
Broyden mixing:
rms(total) = 0.48040E+00 rms(broyden)= 0.48033E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1136 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3016.39810510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16139992
PAW double counting = 4884.15281589 -4822.67350107
entropy T*S EENTRO = 0.01502701
eigenvalues EBANDS = -612.80825802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75565606 eV
energy without entropy = -91.77068307 energy(sigma->0) = -91.76066507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3748859E+00 (-0.5368267E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0652051 magnetization
Broyden mixing:
rms(total) = 0.16257E+00 rms(broyden)= 0.16256E+00
rms(prec ) = 0.22171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1968 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3032.03583259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45731818
PAW double counting = 5660.06871076 -5598.60164327
entropy T*S EENTRO = 0.01364667
eigenvalues EBANDS = -598.07793520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38077014 eV
energy without entropy = -91.39441681 energy(sigma->0) = -91.38531903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8248471E-01 (-0.1307641E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0669510 magnetization
Broyden mixing:
rms(total) = 0.42105E-01 rms(broyden)= 0.42085E-01
rms(prec ) = 0.85198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
2.4461 1.0951 1.0951 1.6966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3047.83201428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45889301
PAW double counting = 5963.53792204 -5902.12527717
entropy T*S EENTRO = 0.01344902
eigenvalues EBANDS = -583.14622337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29828543 eV
energy without entropy = -91.31173445 energy(sigma->0) = -91.30276844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9078495E-02 (-0.4284714E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0567013 magnetization
Broyden mixing:
rms(total) = 0.29543E-01 rms(broyden)= 0.29532E-01
rms(prec ) = 0.52717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.4943 2.4943 0.9570 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3057.71872172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84263709
PAW double counting = 5975.29460409 -5913.89540930
entropy T*S EENTRO = 0.01383622
eigenvalues EBANDS = -573.62111862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28920694 eV
energy without entropy = -91.30304315 energy(sigma->0) = -91.29381901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4546662E-02 (-0.1302160E-02)
number of electron 50.0000139 magnetization
augmentation part 2.0640424 magnetization
Broyden mixing:
rms(total) = 0.14852E-01 rms(broyden)= 0.14843E-01
rms(prec ) = 0.30115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
2.7883 1.9220 1.9220 0.9591 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3059.08741517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75240120
PAW double counting = 5893.28594413 -5831.83942655
entropy T*S EENTRO = 0.01393805
eigenvalues EBANDS = -572.21416058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29375360 eV
energy without entropy = -91.30769165 energy(sigma->0) = -91.29839962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3027002E-02 (-0.2841348E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0633310 magnetization
Broyden mixing:
rms(total) = 0.92445E-02 rms(broyden)= 0.92437E-02
rms(prec ) = 0.18141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7933
3.6770 2.5230 2.0947 1.1495 1.1495 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3062.14038609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86114288
PAW double counting = 5917.45809539 -5856.01222274
entropy T*S EENTRO = 0.01385177
eigenvalues EBANDS = -569.27222712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29678060 eV
energy without entropy = -91.31063237 energy(sigma->0) = -91.30139786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3571678E-02 (-0.1374481E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0619572 magnetization
Broyden mixing:
rms(total) = 0.50840E-02 rms(broyden)= 0.50820E-02
rms(prec ) = 0.94811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
3.7588 2.2989 2.2989 0.9431 1.2204 1.2204 1.2168 1.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3063.73829034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86941282
PAW double counting = 5911.62081582 -5850.17211344
entropy T*S EENTRO = 0.01390075
eigenvalues EBANDS = -567.68904319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30035228 eV
energy without entropy = -91.31425303 energy(sigma->0) = -91.30498586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3960134E-02 (-0.1239468E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0629717 magnetization
Broyden mixing:
rms(total) = 0.55170E-02 rms(broyden)= 0.55144E-02
rms(prec ) = 0.78920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
5.2289 2.5190 2.4275 1.4614 1.1095 1.1095 0.8954 1.0429 1.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.17886905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86539334
PAW double counting = 5916.40525661 -5854.95761080
entropy T*S EENTRO = 0.01412892
eigenvalues EBANDS = -567.24757674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30431241 eV
energy without entropy = -91.31844134 energy(sigma->0) = -91.30902205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8691023E-03 (-0.3905275E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0616299 magnetization
Broyden mixing:
rms(total) = 0.39526E-02 rms(broyden)= 0.39513E-02
rms(prec ) = 0.55663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
5.7959 2.7360 2.1433 1.9854 1.1375 1.1375 0.9436 0.9436 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.50662763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87655112
PAW double counting = 5921.24624839 -5859.80198573
entropy T*S EENTRO = 0.01407175
eigenvalues EBANDS = -566.92840473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30518152 eV
energy without entropy = -91.31925327 energy(sigma->0) = -91.30987210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7814992E-03 (-0.2076731E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0617138 magnetization
Broyden mixing:
rms(total) = 0.14322E-02 rms(broyden)= 0.14303E-02
rms(prec ) = 0.25619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
6.7707 3.1495 2.5452 1.9521 1.1736 1.1736 1.2393 0.9643 0.9483 0.9572
0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.44382371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86857271
PAW double counting = 5917.66897075 -5856.22328513
entropy T*S EENTRO = 0.01401662
eigenvalues EBANDS = -566.98537957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30596302 eV
energy without entropy = -91.31997964 energy(sigma->0) = -91.31063522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9736164E-03 (-0.1560979E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0620176 magnetization
Broyden mixing:
rms(total) = 0.17236E-02 rms(broyden)= 0.17227E-02
rms(prec ) = 0.22771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9873
7.1396 3.3983 2.5901 2.0752 1.6341 0.9691 0.9691 1.1496 1.1496 0.9501
0.9501 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.41516120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86608229
PAW double counting = 5916.55253025 -5855.10585759
entropy T*S EENTRO = 0.01397770
eigenvalues EBANDS = -567.01347340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30693663 eV
energy without entropy = -91.32091433 energy(sigma->0) = -91.31159587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2535770E-03 (-0.2827279E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0619031 magnetization
Broyden mixing:
rms(total) = 0.82117E-03 rms(broyden)= 0.82103E-03
rms(prec ) = 0.10592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.1774 3.7478 2.5254 2.5254 1.7674 1.0259 1.0259 1.1348 1.1348 1.0443
1.0443 0.9260 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.38911259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86477906
PAW double counting = 5916.00254276 -5854.55585721
entropy T*S EENTRO = 0.01401163
eigenvalues EBANDS = -567.03851916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30719021 eV
energy without entropy = -91.32120184 energy(sigma->0) = -91.31186075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1178372E-03 (-0.3115736E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0618732 magnetization
Broyden mixing:
rms(total) = 0.50597E-03 rms(broyden)= 0.50501E-03
rms(prec ) = 0.65849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9847
7.4493 4.2425 2.5313 2.5313 1.8395 1.0365 1.0365 1.1510 1.1510 1.1564
0.9452 0.9452 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.36469838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86342284
PAW double counting = 5915.43540933 -5853.98847833
entropy T*S EENTRO = 0.01402814
eigenvalues EBANDS = -567.06195696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30730805 eV
energy without entropy = -91.32133619 energy(sigma->0) = -91.31198409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3117728E-04 (-0.2479994E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0618452 magnetization
Broyden mixing:
rms(total) = 0.25197E-03 rms(broyden)= 0.25192E-03
rms(prec ) = 0.34745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.7083 4.5666 2.6981 2.5176 1.9572 1.0451 1.0451 1.3657 1.1527 1.1527
0.9709 0.9709 1.0156 0.9611 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.37284241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86410003
PAW double counting = 5915.88338271 -5854.43663373
entropy T*S EENTRO = 0.01401867
eigenvalues EBANDS = -567.05432980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30733922 eV
energy without entropy = -91.32135789 energy(sigma->0) = -91.31201211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2456249E-04 (-0.3532026E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0618225 magnetization
Broyden mixing:
rms(total) = 0.90273E-04 rms(broyden)= 0.89911E-04
rms(prec ) = 0.13615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0398
7.9677 4.8735 2.9437 2.6001 1.9850 1.9850 1.0539 1.0539 1.1555 1.1555
1.0753 1.0753 0.9779 0.9779 0.9160 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.37837987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86455755
PAW double counting = 5916.09507654 -5854.64844652
entropy T*S EENTRO = 0.01401340
eigenvalues EBANDS = -567.04915019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30736379 eV
energy without entropy = -91.32137719 energy(sigma->0) = -91.31203492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9891977E-05 (-0.1094134E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0618225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.15981412
-Hartree energ DENC = -3064.37741583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86452355
PAW double counting = 5916.16852046 -5854.72197287
entropy T*S EENTRO = 0.01401506
eigenvalues EBANDS = -567.05000936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30737368 eV
energy without entropy = -91.32138874 energy(sigma->0) = -91.31204537
--------------------------------------------------------------------------------------------------------
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 -79.7220 2 -79.7035 3 -79.7163 4 -79.7228 5 -93.1189
6 -93.1495 7 -93.1622 8 -93.1353 9 -39.6325 10 -39.6626
11 -39.6472 12 -39.6296 13 -39.7817 14 -39.7720 15 -40.5614
16 -39.6770 17 -39.5998 18 -40.5486
E-fermi : -5.6976 XC(G=0): -2.5808 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3431 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.771 20.579 0.043 0.024 -0.001 -0.055 -0.030 0.001
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-0.019 0.024 0.013 -10.254 0.062 -0.017 12.667 -0.083
0.001 -0.001 -0.039 0.062 -10.358 0.052 -0.083 12.807
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total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.121 0.062 -0.003 0.049 0.025 -0.001
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0.121 0.110 2.259 -0.028 0.077 0.274 -0.018 0.053
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-0.001 -0.001 0.053 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 300.41332 1211.43259 -414.68817 -95.86483 -149.27661 -675.75841
Hartree 960.24500 1668.99941 435.13031 -67.80329 -94.82634 -440.07769
E(xc) -204.55706 -204.04130 -204.90745 -0.01034 -0.18454 -0.59436
Local -1836.38889 -3439.69140 -611.37431 163.11549 236.43099 1092.83239
n-local 15.03258 14.22789 15.34515 -0.23635 0.51048 0.99037
augment 7.48640 7.00188 7.99130 0.06029 0.17806 0.68519
Kinetic 747.71140 732.15846 761.88766 0.58800 7.37778 21.38356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5241975 -2.3794139 -3.0824457 -0.1510261 0.2098294 -0.5389567
in kB -4.0442121 -3.8122431 -4.9386245 -0.2419706 0.3361839 -0.8635042
external PRESSURE = -4.2650266 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
-----------------------------------------------------------------------------------------------
-.413E+02 0.180E+03 0.537E+02 0.415E+02 -.194E+03 -.613E+02 -.323E+00 0.138E+02 0.760E+01 -.759E-05 -.369E-03 -.138E-03
-.176E+03 -.594E+02 0.973E+02 0.189E+03 0.637E+02 -.103E+03 -.128E+02 -.432E+01 0.554E+01 0.126E-03 0.930E-04 -.167E-03
0.941E+02 0.473E+02 -.197E+03 -.938E+02 -.517E+02 0.218E+03 -.422E+00 0.448E+01 -.207E+02 -.181E-03 0.218E-04 0.155E-03
0.130E+03 -.132E+03 0.799E+02 -.147E+03 0.135E+03 -.947E+02 0.170E+02 -.301E+01 0.149E+02 -.111E-03 0.202E-03 -.745E-04
0.106E+03 0.145E+03 -.236E+02 -.108E+03 -.147E+03 0.239E+02 0.243E+01 0.242E+01 -.327E+00 0.430E-04 -.422E-04 0.359E-04
-.166E+03 0.846E+02 0.404E+02 0.170E+03 -.862E+02 -.407E+02 -.304E+01 0.171E+01 0.278E+00 -.931E-04 0.568E-04 -.452E-04
0.103E+03 -.105E+03 -.126E+03 -.104E+03 0.107E+03 0.128E+03 0.124E+01 -.209E+01 -.203E+01 0.158E-04 0.328E-04 0.616E-04
-.593E+02 -.157E+03 0.841E+02 0.598E+02 0.160E+03 -.849E+02 -.345E+00 -.273E+01 0.812E+00 -.477E-05 -.168E-04 -.222E-04
0.689E+01 0.388E+02 -.348E+02 -.674E+01 -.412E+02 0.370E+02 -.140E+00 0.241E+01 -.214E+01 -.771E-05 -.547E-04 0.157E-04
0.434E+02 0.199E+02 0.275E+02 -.457E+02 -.203E+02 -.296E+02 0.233E+01 0.423E+00 0.210E+01 -.733E-05 -.135E-04 0.197E-05
-.275E+02 0.246E+02 0.418E+02 0.285E+02 -.260E+02 -.446E+02 -.991E+00 0.131E+01 0.274E+01 0.975E-05 -.249E-04 -.471E-04
-.443E+02 0.118E+02 -.278E+02 0.465E+02 -.120E+02 0.300E+02 -.218E+01 0.219E+00 -.227E+01 0.218E-04 0.419E-05 0.231E-04
0.501E+02 -.178E+02 -.114E+02 -.534E+02 0.186E+02 0.114E+02 0.317E+01 -.700E+00 0.554E-01 0.300E-05 0.155E-05 0.366E-04
-.104E+02 -.284E+02 -.466E+02 0.119E+02 0.299E+02 0.490E+02 -.159E+01 -.144E+01 -.237E+01 -.202E-05 0.401E-04 0.453E-04
-.266E-01 -.683E+01 0.168E+02 0.193E+01 0.102E+02 -.201E+02 -.190E+01 -.344E+01 0.317E+01 0.279E-04 -.283E-04 0.335E-04
0.225E+01 -.252E+02 0.489E+02 -.280E+01 0.261E+02 -.519E+02 0.577E+00 -.962E+00 0.299E+01 0.142E-04 0.345E-04 -.352E-04
-.295E+02 -.402E+02 -.149E+02 0.309E+02 0.422E+02 0.164E+02 -.148E+01 -.217E+01 -.165E+01 -.325E-04 0.388E-04 -.119E-04
0.165E+02 0.103E+02 -.139E+02 -.184E+02 -.138E+02 0.170E+02 0.190E+01 0.346E+01 -.317E+01 0.536E-04 0.227E-04 0.984E-06
-----------------------------------------------------------------------------------------------
-.341E+01 -.942E+01 -.556E+01 0.782E-13 0.124E-13 -.107E-12 0.339E+01 0.941E+01 0.555E+01 -.132E-03 -.144E-05 -.132E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76891 2.18428 5.00238 -0.028652 -0.081942 0.014974
5.87771 4.54957 4.28724 0.068706 -0.061504 -0.020614
3.13379 3.51663 6.68683 -0.094505 0.116669 0.041265
3.50445 5.59972 5.00639 -0.092985 0.030214 0.165070
3.35717 2.12831 5.84031 0.069596 -0.101977 0.035739
6.14382 2.94905 4.54918 0.075619 0.148100 -0.065524
2.91120 5.13249 6.47424 0.059217 -0.074267 -0.147501
4.96296 5.90739 4.31146 0.128312 0.175995 -0.001447
3.42143 1.02030 6.82558 0.010424 0.064406 0.017511
2.25652 1.93314 4.85646 -0.009021 0.004084 0.006990
6.60666 2.33653 3.27599 -0.003937 -0.009118 0.021091
7.17193 2.83926 5.62315 -0.043083 -0.042897 -0.009903
1.46737 5.45116 6.45842 -0.122451 0.015039 0.059894
3.64721 5.80877 7.57218 0.003055 0.085399 0.043676
3.38626 9.28561 5.02098 0.011402 -0.059079 -0.063794
4.69856 6.35522 2.91782 0.028912 -0.019912 0.031869
5.67901 6.95545 5.11171 -0.047029 -0.148440 -0.111176
3.10590 8.77230 5.49025 -0.013580 -0.040768 -0.018120
-----------------------------------------------------------------------------------
total drift: -0.020410 -0.007219 -0.006216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3073736782 eV
energy without entropy= -91.3213887421 energy(sigma->0) = -91.31204537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.233 2.982 0.004 4.219
3 1.238 2.972 0.005 4.215
4 1.240 2.965 0.006 4.211
5 0.674 0.957 0.308 1.939
6 0.670 0.953 0.309 1.933
7 0.675 0.961 0.303 1.939
8 0.672 0.956 0.307 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 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.184
User time (sec): 158.364
System time (sec): 0.820
Elapsed time (sec): 159.306
Maximum memory used (kb): 894164.
Average memory used (kb): N/A
Minor page faults: 177583
Major page faults: 0
Voluntary context switches: 2594