iterations/neb0_image08_iter141_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 03:03:39
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 0.224 0.492- 5 1.64 6 1.65
2 0.577 0.460 0.406- 6 1.64 8 1.65
3 0.322 0.349 0.680- 7 1.64 5 1.65
4 0.376 0.577 0.543- 8 1.63 7 1.64
5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.304 0.447- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.302 0.512 0.674- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.510 0.603 0.453- 16 1.48 17 1.49 4 1.63 2 1.65
9 0.328 0.096 0.657- 5 1.48
10 0.217 0.225 0.481- 5 1.49
11 0.662 0.233 0.329- 6 1.48
12 0.704 0.304 0.561- 6 1.49
13 0.157 0.545 0.661- 7 1.49
14 0.361 0.568 0.798- 7 1.48
15 0.328 0.876 0.443- 18 0.75
16 0.467 0.675 0.332- 8 1.48
17 0.608 0.680 0.534- 8 1.49
18 0.282 0.820 0.463- 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)
0.470871170 0.224015940 0.492003830
0.577361690 0.459883190 0.405980430
0.322153980 0.349435420 0.679673030
0.376278200 0.577019150 0.543175480
0.330674540 0.220556690 0.576928520
0.607738560 0.304019260 0.447268160
0.301512830 0.512241220 0.674497040
0.509889200 0.602538180 0.452887290
0.327847350 0.096051550 0.657431480
0.216606310 0.225228490 0.481053180
0.662217370 0.233027420 0.329104410
0.703640750 0.304059870 0.560846310
0.157183390 0.544998830 0.661068760
0.361105230 0.568262240 0.798413130
0.328051320 0.875627480 0.442649810
0.467101790 0.675200540 0.331541500
0.608004720 0.680389090 0.533655740
0.281847800 0.819963400 0.462879780
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)
0.47087117 0.22401594 0.49200383
0.57736169 0.45988319 0.40598043
0.32215398 0.34943542 0.67967303
0.37627820 0.57701915 0.54317548
0.33067454 0.22055669 0.57692852
0.60773856 0.30401926 0.44726816
0.30151283 0.51224122 0.67449704
0.50988920 0.60253818 0.45288729
0.32784735 0.09605155 0.65743148
0.21660631 0.22522849 0.48105318
0.66221737 0.23302742 0.32910441
0.70364075 0.30405987 0.56084631
0.15718339 0.54499883 0.66106876
0.36110523 0.56826224 0.79841313
0.32805132 0.87562748 0.44264981
0.46710179 0.67520054 0.33154150
0.60800472 0.68038909 0.53365574
0.28184780 0.81996340 0.46287978
position of ions in cartesian coordinates (Angst):
4.70871170 2.24015940 4.92003830
5.77361690 4.59883190 4.05980430
3.22153980 3.49435420 6.79673030
3.76278200 5.77019150 5.43175480
3.30674540 2.20556690 5.76928520
6.07738560 3.04019260 4.47268160
3.01512830 5.12241220 6.74497040
5.09889200 6.02538180 4.52887290
3.27847350 0.96051550 6.57431480
2.16606310 2.25228490 4.81053180
6.62217370 2.33027420 3.29104410
7.03640750 3.04059870 5.60846310
1.57183390 5.44998830 6.61068760
3.61105230 5.68262240 7.98413130
3.28051320 8.75627480 4.42649810
4.67101790 6.75200540 3.31541500
6.08004720 6.80389090 5.33655740
2.81847800 8.19963400 4.62879780
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3750852E+03 (-0.1428366E+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 = 1080.78831170
-Hartree energ DENC = -2871.41787828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13608888
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00621364
eigenvalues EBANDS = -267.15232403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.08522989 eV
energy without entropy = 375.07901625 energy(sigma->0) = 375.08315868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716020E+03 (-0.3592684E+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 = 1080.78831170
-Hartree energ DENC = -2871.41787828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13608888
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153642
eigenvalues EBANDS = -638.74965462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48322209 eV
energy without entropy = 3.48168567 energy(sigma->0) = 3.48270995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002168E+03 (-0.9989538E+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 = 1080.78831170
-Hartree energ DENC = -2871.41787828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13608888
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461675
eigenvalues EBANDS = -738.97950156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73354453 eV
energy without entropy = -96.74816128 energy(sigma->0) = -96.73841678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4497417E+01 (-0.4486301E+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 = 1080.78831170
-Hartree energ DENC = -2871.41787828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13608888
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01881565
eigenvalues EBANDS = -743.48111766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23096172 eV
energy without entropy = -101.24977737 energy(sigma->0) = -101.23723360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8827525E-01 (-0.8824270E-01)
number of electron 50.0000031 magnetization
augmentation part 2.7005388 magnetization
Broyden mixing:
rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01
rms(prec ) = 0.27775E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -2871.41787828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13608888
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01841833
eigenvalues EBANDS = -743.56899558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31923697 eV
energy without entropy = -101.33765530 energy(sigma->0) = -101.32537641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8671747E+01 (-0.3083173E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1326576 magnetization
Broyden mixing:
rms(total) = 0.11908E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -2973.35508026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97159642
PAW double counting = 3164.04409563 -3102.43944916
entropy T*S EENTRO = 0.01912067
eigenvalues EBANDS = -638.31123617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64748999 eV
energy without entropy = -92.66661065 energy(sigma->0) = -92.65386354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8737961E+00 (-0.1721068E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0462393 magnetization
Broyden mixing:
rms(total) = 0.48031E+00 rms(broyden)= 0.48024E+00
rms(prec ) = 0.58411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.1157 1.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3000.01110406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16672426
PAW double counting = 4892.87189404 -4831.39736790
entropy T*S EENTRO = 0.01636168
eigenvalues EBANDS = -612.84366481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77369389 eV
energy without entropy = -91.79005557 energy(sigma->0) = -91.77914778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3786469E+00 (-0.5545182E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0654608 magnetization
Broyden mixing:
rms(total) = 0.16123E+00 rms(broyden)= 0.16122E+00
rms(prec ) = 0.22003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1923 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3015.66017324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47409675
PAW double counting = 5671.89344716 -5610.43149330
entropy T*S EENTRO = 0.01450151
eigenvalues EBANDS = -598.10888874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39504696 eV
energy without entropy = -91.40954847 energy(sigma->0) = -91.39988079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8016943E-01 (-0.1319372E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0678766 magnetization
Broyden mixing:
rms(total) = 0.42270E-01 rms(broyden)= 0.42248E-01
rms(prec ) = 0.85118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
2.4456 1.1001 1.1001 1.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3031.29132710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46918397
PAW double counting = 5973.77111322 -5912.36238400
entropy T*S EENTRO = 0.01432488
eigenvalues EBANDS = -583.33925140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31487752 eV
energy without entropy = -91.32920241 energy(sigma->0) = -91.31965248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8177211E-02 (-0.4611539E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0570172 magnetization
Broyden mixing:
rms(total) = 0.30475E-01 rms(broyden)= 0.30463E-01
rms(prec ) = 0.52971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
2.4812 2.4812 0.9501 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3041.31718326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86533710
PAW double counting = 5989.28032859 -5927.88787853
entropy T*S EENTRO = 0.01469731
eigenvalues EBANDS = -573.68546441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30670031 eV
energy without entropy = -91.32139762 energy(sigma->0) = -91.31159941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4490811E-02 (-0.1261308E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0640161 magnetization
Broyden mixing:
rms(total) = 0.13623E-01 rms(broyden)= 0.13616E-01
rms(prec ) = 0.29300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.8027 1.9195 1.9195 0.9555 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3042.41281683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76962916
PAW double counting = 5908.46981029 -5847.03059715
entropy T*S EENTRO = 0.01463283
eigenvalues EBANDS = -572.54531231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31119112 eV
energy without entropy = -91.32582395 energy(sigma->0) = -91.31606873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3064108E-02 (-0.2982648E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0646819 magnetization
Broyden mixing:
rms(total) = 0.11017E-01 rms(broyden)= 0.11015E-01
rms(prec ) = 0.19320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7511
3.4720 2.5468 1.9714 0.9909 0.9909 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3045.37258994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86873267
PAW double counting = 5926.09401878 -5864.65181512
entropy T*S EENTRO = 0.01455612
eigenvalues EBANDS = -569.69062064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31425523 eV
energy without entropy = -91.32881135 energy(sigma->0) = -91.31910727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3405005E-02 (-0.1104716E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0629601 magnetization
Broyden mixing:
rms(total) = 0.48218E-02 rms(broyden)= 0.48201E-02
rms(prec ) = 0.94385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
4.2157 2.5252 2.1572 0.9434 1.3409 1.1025 1.1852 1.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3046.85668129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87733721
PAW double counting = 5923.18889517 -5861.74632904
entropy T*S EENTRO = 0.01461290
eigenvalues EBANDS = -568.21895808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31766023 eV
energy without entropy = -91.33227314 energy(sigma->0) = -91.32253120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3300216E-02 (-0.8855913E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0616722 magnetization
Broyden mixing:
rms(total) = 0.41076E-02 rms(broyden)= 0.41045E-02
rms(prec ) = 0.63756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
5.2948 2.6303 2.3451 1.4355 0.9087 1.0977 1.0977 1.0623 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.65439958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89190623
PAW double counting = 5932.02543955 -5870.58562256
entropy T*S EENTRO = 0.01469251
eigenvalues EBANDS = -567.43643949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32096045 eV
energy without entropy = -91.33565297 energy(sigma->0) = -91.32585796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1420887E-02 (-0.1823401E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0611672 magnetization
Broyden mixing:
rms(total) = 0.40953E-02 rms(broyden)= 0.40947E-02
rms(prec ) = 0.55817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
6.1022 2.8205 2.3361 1.8990 1.1704 1.1704 0.9389 0.9389 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.86248119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89735083
PAW double counting = 5934.55395840 -5873.11552432
entropy T*S EENTRO = 0.01465480
eigenvalues EBANDS = -567.23380274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32238134 eV
energy without entropy = -91.33703613 energy(sigma->0) = -91.32726627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1348149E-02 (-0.4049144E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0626408 magnetization
Broyden mixing:
rms(total) = 0.18336E-02 rms(broyden)= 0.18306E-02
rms(prec ) = 0.26719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9915
6.8075 3.1349 2.5414 1.9762 1.1577 1.1577 1.2351 0.9497 0.9497 0.9981
0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.67512428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88046145
PAW double counting = 5926.60173188 -5865.15989120
entropy T*S EENTRO = 0.01461964
eigenvalues EBANDS = -567.40898987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32372949 eV
energy without entropy = -91.33834913 energy(sigma->0) = -91.32860270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4371177E-03 (-0.5958380E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0627452 magnetization
Broyden mixing:
rms(total) = 0.14571E-02 rms(broyden)= 0.14568E-02
rms(prec ) = 0.18739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
6.9389 3.3773 2.6143 2.2981 1.6777 1.0572 1.0572 1.1118 1.1118 0.9147
0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.68786236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88050979
PAW double counting = 5926.87167438 -5865.43021608
entropy T*S EENTRO = 0.01464387
eigenvalues EBANDS = -567.39637909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32416660 eV
energy without entropy = -91.33881047 energy(sigma->0) = -91.32904789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2838799E-03 (-0.5252958E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0625218 magnetization
Broyden mixing:
rms(total) = 0.95634E-03 rms(broyden)= 0.95580E-03
rms(prec ) = 0.11702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0412
7.3486 4.1414 2.6069 2.4230 1.7935 1.1537 1.1537 1.0602 1.0602 0.9215
0.9215 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.66584772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87943407
PAW double counting = 5926.97591293 -5865.53470611
entropy T*S EENTRO = 0.01465396
eigenvalues EBANDS = -567.41736051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32445048 eV
energy without entropy = -91.33910444 energy(sigma->0) = -91.32933514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5607285E-04 (-0.6163534E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0623786 magnetization
Broyden mixing:
rms(total) = 0.45150E-03 rms(broyden)= 0.45138E-03
rms(prec ) = 0.58795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
7.6765 4.3506 2.7355 2.3921 1.8534 1.0559 1.0559 1.1973 1.1973 1.1122
1.1122 0.9568 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.67623718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88036457
PAW double counting = 5927.88036954 -5866.43958588
entropy T*S EENTRO = 0.01464857
eigenvalues EBANDS = -567.40752907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32450656 eV
energy without entropy = -91.33915512 energy(sigma->0) = -91.32938941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3892997E-04 (-0.8167256E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0623332 magnetization
Broyden mixing:
rms(total) = 0.18638E-03 rms(broyden)= 0.18585E-03
rms(prec ) = 0.25955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0458
7.8091 4.6038 2.6787 2.5915 1.8087 1.8087 1.0445 1.0445 1.1798 1.1798
1.0885 1.0885 0.9430 0.9430 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.67932644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88076105
PAW double counting = 5928.18697014 -5866.74628052
entropy T*S EENTRO = 0.01464211
eigenvalues EBANDS = -567.40477472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32454549 eV
energy without entropy = -91.33918759 energy(sigma->0) = -91.32942619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1683998E-04 (-0.2558129E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0623506 magnetization
Broyden mixing:
rms(total) = 0.18147E-03 rms(broyden)= 0.18143E-03
rms(prec ) = 0.23028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.9548 4.8269 2.8268 2.6511 2.2002 1.8502 1.0661 1.0661 1.1793 1.1793
0.9346 0.9346 1.0043 1.0043 1.0256 1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.67147586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88034094
PAW double counting = 5928.23289742 -5866.79217373
entropy T*S EENTRO = 0.01464299
eigenvalues EBANDS = -567.41225700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32456233 eV
energy without entropy = -91.33920532 energy(sigma->0) = -91.32944332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3735998E-05 (-0.5879300E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0623506 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.78831170
-Hartree energ DENC = -3047.67404220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88051054
PAW double counting = 5928.35531633 -5866.91462657
entropy T*S EENTRO = 0.01464435
eigenvalues EBANDS = -567.40983140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32456606 eV
energy without entropy = -91.33921041 energy(sigma->0) = -91.32944751
--------------------------------------------------------------------------------------------------------
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 -79.7002 2 -79.7216 3 -79.7487 4 -79.7685 5 -93.1523
6 -93.1367 7 -93.1683 8 -93.1247 9 -39.7077 10 -39.6594
11 -39.6888 12 -39.6364 13 -39.7063 14 -39.7213 15 -40.3982
16 -39.6725 17 -39.6613 18 -40.4149
E-fermi : -5.7213 XC(G=0): -2.5942 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3488 2.00000
2 -23.8296 2.00000
3 -23.8051 2.00000
4 -23.2687 2.00000
5 -14.3066 2.00000
6 -13.1517 2.00000
7 -12.9985 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
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-16.765 20.572 0.046 0.026 -0.004 -0.059 -0.032 0.005
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-0.020 0.026 0.012 -10.251 0.062 -0.016 12.664 -0.082
0.003 -0.004 -0.038 0.062 -10.353 0.051 -0.082 12.799
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0.025 -0.032 -0.016 12.664 -0.082 0.022 -15.562 0.111
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total augmentation occupancy for first ion, spin component: 1
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0.126 0.119 2.258 -0.027 0.074 0.275 -0.017 0.052
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-0.005 -0.002 0.052 -0.084 0.420 0.015 -0.024 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 160.06525 1203.21296 -282.49197 -29.91731 -48.04275 -731.04957
Hartree 848.86152 1658.82726 539.98548 -32.74365 -32.86955 -473.62654
E(xc) -204.58838 -204.08009 -204.92832 0.08406 -0.07237 -0.65786
Local -1585.94790 -3420.73440 -847.76523 66.61805 78.19191 1179.53956
n-local 14.72923 14.72776 15.22381 -0.53534 0.29750 1.11157
augment 7.60688 6.93987 7.95816 -0.04997 0.05143 0.76540
Kinetic 749.17458 730.98398 761.97225 -3.79266 2.26482 23.54267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5657738 -2.5896073 -2.5127497 -0.3368148 -0.1790178 -0.3747810
in kB -4.1108246 -4.1490101 -4.0258706 -0.5396370 -0.2868183 -0.6004656
external PRESSURE = -4.0952351 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
-----------------------------------------------------------------------------------------------
-.329E+02 0.182E+03 0.640E+02 0.341E+02 -.197E+03 -.723E+02 -.112E+01 0.150E+02 0.813E+01 0.580E-04 0.190E-04 0.150E-03
-.141E+03 -.483E+02 0.157E+03 0.148E+03 0.512E+02 -.174E+03 -.706E+01 -.282E+01 0.174E+02 0.178E-03 0.189E-03 -.350E-03
0.816E+02 0.656E+02 -.196E+03 -.789E+02 -.727E+02 0.216E+03 -.264E+01 0.700E+01 -.208E+02 -.793E-04 -.149E-04 0.478E-03
0.895E+02 -.148E+03 0.136E+02 -.102E+03 0.156E+03 -.213E+02 0.121E+02 -.793E+01 0.791E+01 0.899E-04 0.166E-03 0.116E-03
0.117E+03 0.140E+03 -.914E+01 -.120E+03 -.142E+03 0.867E+01 0.248E+01 0.236E+01 0.465E+00 -.392E-03 0.158E-03 0.492E-03
-.164E+03 0.835E+02 0.377E+02 0.167E+03 -.849E+02 -.374E+02 -.366E+01 0.119E+01 -.180E+00 0.304E-03 0.477E-03 -.198E-03
0.105E+03 -.922E+02 -.133E+03 -.106E+03 0.939E+02 0.135E+03 0.165E+01 -.154E+01 -.232E+01 0.267E-04 -.281E-03 0.214E-03
-.735E+02 -.156E+03 0.616E+02 0.743E+02 0.159E+03 -.623E+02 -.604E+00 -.332E+01 0.536E+00 0.175E-03 -.169E-03 -.154E-03
0.108E+02 0.423E+02 -.273E+02 -.109E+02 -.450E+02 0.291E+02 0.623E-01 0.272E+01 -.174E+01 -.374E-04 -.352E-04 0.470E-04
0.451E+02 0.142E+02 0.282E+02 -.475E+02 -.141E+02 -.302E+02 0.241E+01 -.804E-01 0.203E+01 -.399E-04 -.227E-05 0.277E-04
-.295E+02 0.267E+02 0.389E+02 0.307E+02 -.282E+02 -.416E+02 -.118E+01 0.156E+01 0.257E+01 0.335E-04 0.173E-06 -.533E-04
-.448E+02 0.960E+01 -.295E+02 0.469E+02 -.963E+01 0.319E+02 -.205E+01 -.277E-02 -.241E+01 0.363E-04 0.296E-04 0.248E-04
0.507E+02 -.173E+02 -.929E+01 -.538E+02 0.180E+02 0.902E+01 0.310E+01 -.709E+00 0.296E+00 -.888E-05 -.134E-04 0.513E-04
-.707E+01 -.239E+02 -.488E+02 0.836E+01 0.251E+02 0.515E+02 -.129E+01 -.121E+01 -.267E+01 0.715E-05 0.576E-05 0.417E-04
-.288E+01 -.212E+02 0.138E+02 0.594E+01 0.250E+02 -.151E+02 -.310E+01 -.373E+01 0.137E+01 0.107E-05 -.315E-04 0.327E-04
0.472E+01 -.313E+02 0.439E+02 -.563E+01 0.329E+02 -.467E+02 0.969E+00 -.161E+01 0.267E+01 0.275E-04 0.196E-04 -.305E-04
-.374E+02 -.349E+02 -.181E+02 0.395E+02 0.365E+02 0.198E+02 -.206E+01 -.166E+01 -.171E+01 -.192E-04 0.389E-05 -.697E-05
0.270E+02 0.265E+00 0.233E+01 -.302E+02 -.397E+01 -.970E+00 0.312E+01 0.376E+01 -.136E+01 0.596E-04 0.445E-04 0.149E-04
-----------------------------------------------------------------------------------------------
-.118E+01 -.899E+01 -.102E+02 0.497E-13 0.118E-12 -.326E-13 0.117E+01 0.899E+01 0.102E+02 0.420E-03 0.565E-03 0.897E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70871 2.24016 4.92004 0.123794 0.082556 -0.079378
5.77362 4.59883 4.05980 -0.070932 0.084242 -0.009813
3.22154 3.49435 6.79673 -0.016162 -0.148026 -0.047377
3.76278 5.77019 5.43175 -0.258664 -0.150653 0.212823
3.30675 2.20557 5.76929 -0.020761 -0.000335 -0.001978
6.07739 3.04019 4.47268 -0.074454 -0.154331 0.058758
3.01513 5.12241 6.74497 -0.007454 0.170421 -0.039457
5.09889 6.02538 4.52887 0.209948 -0.005709 -0.102343
3.27847 0.96052 6.57431 0.011866 0.011261 0.066344
2.16606 2.25228 4.81053 0.018717 0.024083 -0.003785
6.62217 2.33027 3.29104 0.015464 0.037647 -0.052750
7.03641 3.04060 5.60846 0.036281 -0.033653 0.067586
1.57183 5.44999 6.61069 -0.025576 -0.015316 0.028424
3.61105 5.68262 7.98413 -0.000541 0.006506 0.047091
3.28051 8.75627 4.42650 -0.040675 0.052066 -0.001643
4.67102 6.75201 3.31542 0.059144 0.013984 -0.117994
6.08005 6.80389 5.33656 0.047960 -0.026719 -0.026587
2.81848 8.19963 4.62880 -0.007954 0.051977 0.002082
-----------------------------------------------------------------------------------
total drift: -0.004474 -0.002720 0.005985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3245660632 eV
energy without entropy= -91.3392104135 energy(sigma->0) = -91.32944751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.239 2.968 0.005 4.212
4 1.235 2.982 0.005 4.221
5 0.673 0.957 0.305 1.934
6 0.671 0.956 0.307 1.934
7 0.674 0.959 0.307 1.940
8 0.673 0.961 0.310 1.945
9 0.153 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 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.797
User time (sec): 157.017
System time (sec): 0.780
Elapsed time (sec): 157.994
Maximum memory used (kb): 889796.
Average memory used (kb): N/A
Minor page faults: 107313
Major page faults: 0
Voluntary context switches: 2930