iterations/neb0_image06_iter258_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 08:32:47
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 0.473 0.240 0.492- 6 1.64 5 1.64
2 0.578 0.485 0.502- 6 1.63 8 1.64
3 0.278 0.354 0.641- 7 1.63 5 1.64
4 0.329 0.579 0.506- 7 1.67 8 1.74
5 0.327 0.218 0.563- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.608 0.329 0.466- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.281 0.516 0.653- 14 1.48 13 1.49 3 1.63 4 1.67
8 0.491 0.615 0.452- 16 1.48 17 1.52 2 1.64 4 1.74
9 0.338 0.111 0.666- 5 1.49
10 0.230 0.184 0.455- 5 1.49
11 0.646 0.321 0.322- 6 1.49
12 0.715 0.283 0.556- 6 1.48
13 0.146 0.552 0.706- 7 1.49
14 0.383 0.571 0.746- 7 1.48
15 0.391 0.802 0.518-
16 0.475 0.630 0.306- 8 1.48
17 0.595 0.720 0.487- 8 1.52
18 0.327 0.763 0.494-
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)
0.473194410 0.240100470 0.491850550
0.577707380 0.484969960 0.501682880
0.278456900 0.353937710 0.640997300
0.329023240 0.578805650 0.506117370
0.327099260 0.217737690 0.563121460
0.607982340 0.328950310 0.465806430
0.280978800 0.516450960 0.652908080
0.490780510 0.614824850 0.452337020
0.337906880 0.111089890 0.666375780
0.229723070 0.183669720 0.455292010
0.646008710 0.321285270 0.322195420
0.715040630 0.282549170 0.556117530
0.146422430 0.551694140 0.705821740
0.382933360 0.571035690 0.746002040
0.390675050 0.802300160 0.517645830
0.474584620 0.629657700 0.305986840
0.594609590 0.720470670 0.487115310
0.326958830 0.762988020 0.493684650
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)
0.47319441 0.24010047 0.49185055
0.57770738 0.48496996 0.50168288
0.27845690 0.35393771 0.64099730
0.32902324 0.57880565 0.50611737
0.32709926 0.21773769 0.56312146
0.60798234 0.32895031 0.46580643
0.28097880 0.51645096 0.65290808
0.49078051 0.61482485 0.45233702
0.33790688 0.11108989 0.66637578
0.22972307 0.18366972 0.45529201
0.64600871 0.32128527 0.32219542
0.71504063 0.28254917 0.55611753
0.14642243 0.55169414 0.70582174
0.38293336 0.57103569 0.74600204
0.39067505 0.80230016 0.51764583
0.47458462 0.62965770 0.30598684
0.59460959 0.72047067 0.48711531
0.32695883 0.76298802 0.49368465
position of ions in cartesian coordinates (Angst):
4.73194410 2.40100470 4.91850550
5.77707380 4.84969960 5.01682880
2.78456900 3.53937710 6.40997300
3.29023240 5.78805650 5.06117370
3.27099260 2.17737690 5.63121460
6.07982340 3.28950310 4.65806430
2.80978800 5.16450960 6.52908080
4.90780510 6.14824850 4.52337020
3.37906880 1.11089890 6.66375780
2.29723070 1.83669720 4.55292010
6.46008710 3.21285270 3.22195420
7.15040630 2.82549170 5.56117530
1.46422430 5.51694140 7.05821740
3.82933360 5.71035690 7.46002040
3.90675050 8.02300160 5.17645830
4.74584620 6.29657700 3.05986840
5.94609590 7.20470670 4.87115310
3.26958830 7.62988020 4.93684650
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1336
Maximum index for augmentation-charges 4062 (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) : 0.3742397E+03 (-0.1432056E+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 = 1171.23366581
-Hartree energ DENC = -2962.78308911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54540284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00373310
eigenvalues EBANDS = -267.47733509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23972933 eV
energy without entropy = 374.24346243 energy(sigma->0) = 374.24097370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3690384E+03 (-0.3565189E+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 = 1171.23366581
-Hartree energ DENC = -2962.78308911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54540284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00251063
eigenvalues EBANDS = -636.52193786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.20137029 eV
energy without entropy = 5.19885966 energy(sigma->0) = 5.20053342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002679E+03 (-0.9988496E+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 = 1171.23366581
-Hartree energ DENC = -2962.78308911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54540284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02059917
eigenvalues EBANDS = -736.80793244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.06653574 eV
energy without entropy = -95.08713491 energy(sigma->0) = -95.07340213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4820011E+01 (-0.4805304E+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 = 1171.23366581
-Hartree energ DENC = -2962.78308911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54540284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03009929
eigenvalues EBANDS = -741.63744342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88654661 eV
energy without entropy = -99.91664590 energy(sigma->0) = -99.89657970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1007913E+00 (-0.1007441E+00)
number of electron 50.0000031 magnetization
augmentation part 2.6878203 magnetization
Broyden mixing:
rms(total) = 0.22514E+01 rms(broyden)= 0.22504E+01
rms(prec ) = 0.27538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -2962.78308911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54540284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02977001
eigenvalues EBANDS = -741.73790547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98733794 eV
energy without entropy = -100.01710795 energy(sigma->0) = -99.99726128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8569662E+01 (-0.3010472E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1221139 magnetization
Broyden mixing:
rms(total) = 0.11777E+01 rms(broyden)= 0.11773E+01
rms(prec ) = 0.13087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3064.37317714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22882765
PAW double counting = 3131.60847238 -3069.96396046
entropy T*S EENTRO = 0.01684856
eigenvalues EBANDS = -636.80350366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41767567 eV
energy without entropy = -91.43452423 energy(sigma->0) = -91.42329185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8226847E+00 (-0.1762681E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0303137 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1229 1.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3091.21498162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33153110
PAW double counting = 4816.93646111 -4755.41246660
entropy T*S EENTRO = 0.01479456
eigenvalues EBANDS = -611.11914650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59499096 eV
energy without entropy = -90.60978551 energy(sigma->0) = -90.59992248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3743977E+00 (-0.5461258E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0531562 magnetization
Broyden mixing:
rms(total) = 0.16987E+00 rms(broyden)= 0.16986E+00
rms(prec ) = 0.23156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1838 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3106.58465738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54051976
PAW double counting = 5533.67326466 -5472.14209741
entropy T*S EENTRO = 0.01358439
eigenvalues EBANDS = -596.59002433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22059330 eV
energy without entropy = -90.23417769 energy(sigma->0) = -90.22512143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9209284E-01 (-0.1319901E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0539415 magnetization
Broyden mixing:
rms(total) = 0.43296E-01 rms(broyden)= 0.43276E-01
rms(prec ) = 0.87721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.3688 1.0860 1.0860 1.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3123.23396315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55605572
PAW double counting = 5835.65125465 -5774.17514102
entropy T*S EENTRO = 0.01357459
eigenvalues EBANDS = -580.80909825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12850047 eV
energy without entropy = -90.14207505 energy(sigma->0) = -90.13302533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9815776E-02 (-0.3365171E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0458059 magnetization
Broyden mixing:
rms(total) = 0.28540E-01 rms(broyden)= 0.28530E-01
rms(prec ) = 0.55605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
2.5084 2.5084 0.9693 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3131.68929861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88611563
PAW double counting = 5852.34362471 -5790.87790983
entropy T*S EENTRO = 0.01371925
eigenvalues EBANDS = -572.66375284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11868469 eV
energy without entropy = -90.13240394 energy(sigma->0) = -90.12325777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4081631E-02 (-0.1160939E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0523930 magnetization
Broyden mixing:
rms(total) = 0.17651E-01 rms(broyden)= 0.17642E-01
rms(prec ) = 0.33231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.6405 2.0905 1.0448 1.1929 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3134.88194472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87098148
PAW double counting = 5772.14897667 -5710.64018421
entropy T*S EENTRO = 0.01374264
eigenvalues EBANDS = -569.50315517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12276632 eV
energy without entropy = -90.13650896 energy(sigma->0) = -90.12734720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1430158E-02 (-0.3797397E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0482471 magnetization
Broyden mixing:
rms(total) = 0.92114E-02 rms(broyden)= 0.92064E-02
rms(prec ) = 0.22281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
3.0974 2.4954 1.6078 0.9471 1.1593 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3137.24519832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97181716
PAW double counting = 5800.03898792 -5738.53907184
entropy T*S EENTRO = 0.01380776
eigenvalues EBANDS = -567.23335615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12419648 eV
energy without entropy = -90.13800424 energy(sigma->0) = -90.12879906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4469869E-02 (-0.3056708E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0500841 magnetization
Broyden mixing:
rms(total) = 0.89160E-02 rms(broyden)= 0.89118E-02
rms(prec ) = 0.14362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
3.3777 2.3133 2.3133 0.9366 1.1285 1.1285 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3139.01874070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96350992
PAW double counting = 5780.31351649 -5718.79618166
entropy T*S EENTRO = 0.01383729
eigenvalues EBANDS = -565.47342469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12866635 eV
energy without entropy = -90.14250364 energy(sigma->0) = -90.13327878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1951557E-02 (-0.5409848E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0493899 magnetization
Broyden mixing:
rms(total) = 0.38321E-02 rms(broyden)= 0.38308E-02
rms(prec ) = 0.80259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
4.7550 2.6425 2.1721 0.9351 1.0644 1.1165 1.1165 1.1243 1.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3139.77102801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98266563
PAW double counting = 5787.21179947 -5725.69736270
entropy T*S EENTRO = 0.01381210
eigenvalues EBANDS = -564.73932139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13061790 eV
energy without entropy = -90.14443000 energy(sigma->0) = -90.13522194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3142800E-02 (-0.7283617E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0486717 magnetization
Broyden mixing:
rms(total) = 0.37773E-02 rms(broyden)= 0.37741E-02
rms(prec ) = 0.58086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
5.8346 2.7442 2.3516 1.6890 1.0394 1.0394 0.9320 0.9320 1.0950 1.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.32634402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98590453
PAW double counting = 5790.43546591 -5728.92307181
entropy T*S EENTRO = 0.01380913
eigenvalues EBANDS = -564.18834146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13376070 eV
energy without entropy = -90.14756984 energy(sigma->0) = -90.13836375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.1752655E-02 (-0.2153198E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0485311 magnetization
Broyden mixing:
rms(total) = 0.20091E-02 rms(broyden)= 0.20085E-02
rms(prec ) = 0.30442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
6.6485 3.0598 2.5881 1.9634 1.0967 1.0967 1.1230 1.1230 1.2173 0.9083
0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.46780201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98540158
PAW double counting = 5793.17513771 -5731.66372869
entropy T*S EENTRO = 0.01382435
eigenvalues EBANDS = -564.04716330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13551336 eV
energy without entropy = -90.14933770 energy(sigma->0) = -90.14012147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9588527E-03 (-0.2073685E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0491081 magnetization
Broyden mixing:
rms(total) = 0.17283E-02 rms(broyden)= 0.17268E-02
rms(prec ) = 0.22675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.1732 3.5661 2.5671 2.1304 1.5374 1.0574 1.0574 1.1114 1.1114 0.9140
0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.37140063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97733718
PAW double counting = 5790.64959512 -5729.13724036
entropy T*S EENTRO = 0.01382517
eigenvalues EBANDS = -564.13740569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13647221 eV
energy without entropy = -90.15029738 energy(sigma->0) = -90.14108060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.2710981E-03 (-0.2366250E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0490964 magnetization
Broyden mixing:
rms(total) = 0.10170E-02 rms(broyden)= 0.10169E-02
rms(prec ) = 0.13186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0487
7.5332 3.9764 2.6382 2.3513 1.7001 1.1114 1.1114 1.1193 1.1193 1.0767
1.0767 0.9258 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.33835908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97572953
PAW double counting = 5789.92734061 -5728.41493362
entropy T*S EENTRO = 0.01382132
eigenvalues EBANDS = -564.16915907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13674331 eV
energy without entropy = -90.15056463 energy(sigma->0) = -90.14135042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1175249E-03 (-0.4300716E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0489572 magnetization
Broyden mixing:
rms(total) = 0.60390E-03 rms(broyden)= 0.60270E-03
rms(prec ) = 0.79288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0287
7.5736 4.1800 2.5422 2.5422 1.6426 1.6426 1.1207 1.1207 1.1242 1.1242
1.0020 1.0020 0.9466 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.33701534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97614508
PAW double counting = 5790.24853896 -5728.73612684
entropy T*S EENTRO = 0.01381666
eigenvalues EBANDS = -564.17103635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13686083 eV
energy without entropy = -90.15067749 energy(sigma->0) = -90.14146639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.4337966E-04 (-0.7122090E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0489869 magnetization
Broyden mixing:
rms(total) = 0.18813E-03 rms(broyden)= 0.18793E-03
rms(prec ) = 0.25530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0397
7.8726 4.6205 2.8327 2.5903 1.9009 1.1108 1.1108 1.4165 1.1383 1.1383
1.0647 1.0647 0.9217 0.9217 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.32527389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97557732
PAW double counting = 5790.19887196 -5728.68627248
entropy T*S EENTRO = 0.01381925
eigenvalues EBANDS = -564.18244337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13690421 eV
energy without entropy = -90.15072346 energy(sigma->0) = -90.14151063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1167307E-04 (-0.2932692E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0489601 magnetization
Broyden mixing:
rms(total) = 0.13315E-03 rms(broyden)= 0.13302E-03
rms(prec ) = 0.17609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
7.9136 4.6938 2.8185 2.5867 1.9440 1.6489 1.2015 1.2015 1.1656 1.1656
1.1142 1.1142 0.9567 0.9567 0.9115 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.33433756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97619658
PAW double counting = 5790.37796943 -5728.86547829
entropy T*S EENTRO = 0.01381872
eigenvalues EBANDS = -564.17390177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13691589 eV
energy without entropy = -90.15073461 energy(sigma->0) = -90.14152213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.7045541E-05 (-0.1207349E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0489601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1171.23366581
-Hartree energ DENC = -3140.33859211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97640846
PAW double counting = 5790.41420627 -5728.90176857
entropy T*S EENTRO = 0.01381808
eigenvalues EBANDS = -564.16981207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13692293 eV
energy without entropy = -90.15074102 energy(sigma->0) = -90.14152896
--------------------------------------------------------------------------------------------------------
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 -79.6597 2 -79.6661 3 -79.6835 4 -79.4583 5 -93.1329
6 -93.0436 7 -93.0934 8 -93.4033 9 -39.6473 10 -39.6324
11 -39.6550 12 -39.6959 13 -39.7909 14 -39.5641 15 -40.5933
16 -39.7437 17 -39.6583 18 -40.9187
E-fermi : -5.6627 XC(G=0): -2.5602 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.8049 2.00000
3 -23.6220 2.00000
4 -23.0867 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.040 0.027 -0.005 -0.050 -0.034 0.007
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-0.021 0.027 0.012 -10.231 0.049 -0.016 12.635 -0.066
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 509.77750 1276.83334 -615.37934 -21.36690 -77.43030 -554.21399
Hartree 1136.36430 1713.71562 290.25182 -24.51102 -56.90642 -366.11381
E(xc) -204.29223 -203.84473 -205.08709 -0.00701 0.03461 -0.43275
Local -2218.57530 -3549.47599 -269.56827 46.36254 135.34612 906.19204
n-local 15.53215 14.06548 15.40668 1.56867 -1.23709 0.13807
augment 7.15312 7.04180 7.98169 -0.22414 0.08409 0.46129
Kinetic 740.21999 736.84334 765.78055 -4.41149 0.42408 15.34553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2874059 2.7119022 -3.0809012 -2.5893455 0.3150878 1.3763848
in kB -10.0735392 4.3449483 -4.9361501 -4.1485906 0.5048265 2.2052126
external PRESSURE = -3.5549137 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
-----------------------------------------------------------------------------------------------
-.508E+02 0.186E+03 0.764E+02 0.525E+02 -.199E+03 -.851E+02 -.178E+01 0.125E+02 0.868E+01 0.322E-04 -.542E-03 -.257E-03
-.193E+03 -.691E+02 -.282E+02 0.205E+03 0.754E+02 0.450E+02 -.117E+02 -.636E+01 -.168E+02 0.333E-04 0.508E-04 0.103E-03
0.149E+03 0.748E+02 -.149E+03 -.159E+03 -.808E+02 0.162E+03 0.103E+02 0.569E+01 -.123E+02 -.175E-03 -.557E-04 0.361E-03
0.146E+03 -.119E+03 0.960E+02 -.162E+03 0.123E+03 -.115E+03 0.163E+02 -.481E+01 0.191E+02 0.474E-04 0.189E-03 -.260E-04
0.955E+02 0.162E+03 -.739E+01 -.971E+02 -.165E+03 0.739E+01 0.163E+01 0.267E+01 -.120E-01 0.536E-03 0.293E-03 -.498E-04
-.172E+03 0.802E+02 0.641E+02 0.175E+03 -.802E+02 -.648E+02 -.258E+01 -.196E+00 0.639E+00 -.609E-03 -.452E-03 0.739E-04
0.944E+02 -.927E+02 -.146E+03 -.934E+02 0.943E+02 0.150E+03 -.561E+00 -.145E+01 -.328E+01 -.111E-03 -.553E-03 0.470E-03
-.534E+02 -.155E+03 0.885E+02 0.591E+02 0.154E+03 -.938E+02 -.625E+01 0.911E-01 0.538E+01 0.301E-03 0.189E-03 -.155E-03
0.527E+01 0.402E+02 -.333E+02 -.504E+01 -.425E+02 0.355E+02 -.231E+00 0.226E+01 -.222E+01 0.197E-04 -.527E-04 0.263E-04
0.377E+02 0.245E+02 0.320E+02 -.397E+02 -.252E+02 -.342E+02 0.205E+01 0.715E+00 0.230E+01 0.351E-04 -.227E-04 -.205E-04
-.265E+02 0.111E+02 0.490E+02 0.273E+02 -.114E+02 -.521E+02 -.813E+00 0.139E+00 0.306E+01 -.381E-05 -.428E-04 -.606E-04
-.449E+02 0.207E+02 -.218E+02 0.474E+02 -.218E+02 0.239E+02 -.236E+01 0.101E+01 -.201E+01 0.417E-05 -.298E-04 0.299E-04
0.444E+02 -.183E+02 -.271E+02 -.474E+02 0.192E+02 0.279E+02 0.286E+01 -.684E+00 -.123E+01 -.136E-04 -.979E-05 0.797E-04
-.168E+02 -.237E+02 -.502E+02 0.191E+02 0.247E+02 0.524E+02 -.216E+01 -.121E+01 -.196E+01 0.924E-05 0.344E-04 0.760E-04
-.110E+02 -.405E+02 -.765E+01 0.138E+02 0.434E+02 0.883E+01 -.357E+01 -.243E+01 -.153E+01 0.198E-04 0.753E-04 0.959E-05
-.240E+01 -.181E+02 0.539E+02 0.191E+01 0.183E+02 -.573E+02 0.320E+00 -.362E+00 0.319E+01 0.181E-04 0.590E-04 -.737E-04
-.351E+02 -.396E+02 -.162E+01 0.364E+02 0.415E+02 0.260E+01 -.218E+01 -.195E+01 -.553E+00 -.404E-04 0.667E-04 -.286E-04
0.304E+02 -.328E+02 0.112E+02 -.336E+02 0.316E+02 -.123E+02 0.395E+01 0.231E+01 0.132E+01 0.244E-04 0.107E-03 0.432E-05
-----------------------------------------------------------------------------------------------
-.332E+01 -.793E+01 -.170E+01 0.142E-13 0.462E-13 -.160E-13 0.331E+01 0.792E+01 0.171E+01 0.128E-03 -.698E-03 0.562E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73194 2.40100 4.91851 -0.095312 -0.286205 -0.057066
5.77707 4.84970 5.01683 0.168268 -0.015438 -0.005327
2.78457 3.53938 6.40997 -0.009384 -0.372119 0.141107
3.29023 5.78806 5.06117 0.904866 -0.354562 -0.082272
3.27099 2.17738 5.63121 0.066220 0.068355 -0.018599
6.07982 3.28950 4.65806 -0.062712 -0.201839 -0.099626
2.80979 5.16451 6.52908 0.405670 0.135878 -0.130601
4.90781 6.14825 4.52337 -0.544088 -0.296603 0.055492
3.37907 1.11090 6.66376 -0.000223 -0.027393 -0.066522
2.29723 1.83670 4.55292 0.022493 0.008610 0.103771
6.46009 3.21285 3.22195 -0.001469 -0.139910 -0.024786
7.15041 2.82549 5.56118 0.165696 -0.087166 0.075277
1.46422 5.51694 7.05822 -0.052759 0.240704 -0.416907
3.82933 5.71036 7.46002 0.096124 -0.225510 0.326575
3.90675 8.02300 5.17646 -0.709042 0.513773 -0.339670
4.74585 6.29658 3.05987 -0.167130 -0.136463 -0.146683
5.94610 7.20471 4.87115 -0.886924 0.032178 0.433614
3.26959 7.62988 4.93685 0.699706 1.143710 0.252226
-----------------------------------------------------------------------------------
total drift: -0.010701 -0.007859 0.006461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1369229328 eV
energy without entropy= -90.1507410174 energy(sigma->0) = -90.14152896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.005 4.222
2 1.239 2.980 0.006 4.225
3 1.235 2.982 0.005 4.222
4 1.247 2.926 0.006 4.179
5 0.671 0.952 0.307 1.930
6 0.675 0.971 0.318 1.964
7 0.672 0.961 0.304 1.937
8 0.670 0.915 0.273 1.857
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.148 0.002 0.000 0.149
--------------------------------------------------
tot 9.16 15.68 1.22 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.130
User time (sec): 158.302
System time (sec): 0.828
Elapsed time (sec): 159.409
Maximum memory used (kb): 888848.
Average memory used (kb): N/A
Minor page faults: 170508
Major page faults: 0
Voluntary context switches: 4295