iterations/neb0_image06_iter142_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 03:06:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.231 0.485- 5 1.64 6 1.64
2 0.575 0.478 0.434- 6 1.62 8 1.63
3 0.311 0.352 0.668- 5 1.64 7 1.65
4 0.334 0.569 0.510- 7 1.67 8 1.72
5 0.331 0.223 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.606 0.320 0.451- 11 1.47 12 1.47 2 1.62 1 1.64
7 0.285 0.514 0.661- 14 1.50 13 1.50 3 1.65 4 1.67
8 0.486 0.614 0.446- 16 1.47 17 1.51 2 1.63 4 1.72
9 0.332 0.105 0.660- 5 1.49
10 0.219 0.218 0.471- 5 1.49
11 0.659 0.271 0.322- 6 1.47
12 0.704 0.311 0.560- 6 1.47
13 0.140 0.537 0.691- 7 1.50
14 0.371 0.588 0.759- 7 1.50
15 0.395 0.810 0.500- 18 0.76
16 0.474 0.668 0.310- 8 1.47
17 0.586 0.698 0.522- 8 1.51
18 0.332 0.768 0.511- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471752570 0.231076950 0.484878200
0.574933950 0.477895320 0.433808970
0.311397030 0.351618860 0.668369540
0.333632780 0.568508710 0.510423670
0.330906500 0.222607670 0.569262280
0.605742020 0.320168050 0.450775470
0.285214130 0.514093280 0.660648610
0.486161590 0.614036180 0.446200790
0.332107970 0.105205900 0.660215530
0.218991760 0.217685250 0.471160280
0.658974660 0.271039380 0.322401890
0.704042680 0.310575530 0.560228830
0.139601560 0.537099470 0.690884290
0.370525070 0.587961680 0.759297960
0.394557780 0.809581410 0.499923400
0.473693090 0.667689690 0.309607690
0.585814350 0.697976550 0.522132570
0.332036520 0.767697980 0.510838020
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)
0.47175257 0.23107695 0.48487820
0.57493395 0.47789532 0.43380897
0.31139703 0.35161886 0.66836954
0.33363278 0.56850871 0.51042367
0.33090650 0.22260767 0.56926228
0.60574202 0.32016805 0.45077547
0.28521413 0.51409328 0.66064861
0.48616159 0.61403618 0.44620079
0.33210797 0.10520590 0.66021553
0.21899176 0.21768525 0.47116028
0.65897466 0.27103938 0.32240189
0.70404268 0.31057553 0.56022883
0.13960156 0.53709947 0.69088429
0.37052507 0.58796168 0.75929796
0.39455778 0.80958141 0.49992340
0.47369309 0.66768969 0.30960769
0.58581435 0.69797655 0.52213257
0.33203652 0.76769798 0.51083802
position of ions in cartesian coordinates (Angst):
4.71752570 2.31076950 4.84878200
5.74933950 4.77895320 4.33808970
3.11397030 3.51618860 6.68369540
3.33632780 5.68508710 5.10423670
3.30906500 2.22607670 5.69262280
6.05742020 3.20168050 4.50775470
2.85214130 5.14093280 6.60648610
4.86161590 6.14036180 4.46200790
3.32107970 1.05205900 6.60215530
2.18991760 2.17685250 4.71160280
6.58974660 2.71039380 3.22401890
7.04042680 3.10575530 5.60228830
1.39601560 5.37099470 6.90884290
3.70525070 5.87961680 7.59297960
3.94557780 8.09581410 4.99923400
4.73693090 6.67689690 3.09607690
5.85814350 6.97976550 5.22132570
3.32036520 7.67697980 5.10838020
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4057 (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 : 640
total energy-change (2. order) : 0.3714513E+03 (-0.1434533E+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 = 1138.94903500
-Hartree energ DENC = -2929.96581992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50021916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01691227
eigenvalues EBANDS = -270.74001207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.45132789 eV
energy without entropy = 371.46824016 energy(sigma->0) = 371.45696531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3677677E+03 (-0.3556648E+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 = 1138.94903500
-Hartree energ DENC = -2929.96581992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50021916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00235355
eigenvalues EBANDS = -638.52699171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68361407 eV
energy without entropy = 3.68126052 energy(sigma->0) = 3.68282955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9960068E+02 (-0.9927332E+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 = 1138.94903500
-Hartree energ DENC = -2929.96581992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50021916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02030645
eigenvalues EBANDS = -738.14562496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91706628 eV
energy without entropy = -95.93737273 energy(sigma->0) = -95.92383510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4449126E+01 (-0.4436714E+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 = 1138.94903500
-Hartree energ DENC = -2929.96581992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50021916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02785302
eigenvalues EBANDS = -742.60229726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36619201 eV
energy without entropy = -100.39404503 energy(sigma->0) = -100.37547635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8834946E-01 (-0.8830641E-01)
number of electron 50.0000092 magnetization
augmentation part 2.6890734 magnetization
Broyden mixing:
rms(total) = 0.22554E+01 rms(broyden)= 0.22545E+01
rms(prec ) = 0.27558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -2929.96581992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50021916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02758820
eigenvalues EBANDS = -742.69038191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45454147 eV
energy without entropy = -100.48212968 energy(sigma->0) = -100.46373754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8530403E+01 (-0.3048106E+01)
number of electron 50.0000082 magnetization
augmentation part 2.1220589 magnetization
Broyden mixing:
rms(total) = 0.11811E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.13121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3031.30365747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21210263
PAW double counting = 3139.64274775 -3078.00901203
entropy T*S EENTRO = 0.01965389
eigenvalues EBANDS = -638.07015917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.92413819 eV
energy without entropy = -91.94379208 energy(sigma->0) = -91.93068949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8302335E+00 (-0.1704753E+00)
number of electron 50.0000082 magnetization
augmentation part 2.0341957 magnetization
Broyden mixing:
rms(total) = 0.48148E+00 rms(broyden)= 0.48141E+00
rms(prec ) = 0.58665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.1175 1.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3057.85711289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32055046
PAW double counting = 4829.17925773 -4767.66226184
entropy T*S EENTRO = 0.01557329
eigenvalues EBANDS = -612.67409762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09390467 eV
energy without entropy = -91.10947796 energy(sigma->0) = -91.09909577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3796609E+00 (-0.5539742E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0561340 magnetization
Broyden mixing:
rms(total) = 0.16583E+00 rms(broyden)= 0.16581E+00
rms(prec ) = 0.22671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1820 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3073.55893828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57583695
PAW double counting = 5576.59591391 -5515.08016232
entropy T*S EENTRO = 0.01317018
eigenvalues EBANDS = -597.84425047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71424382 eV
energy without entropy = -90.72741401 energy(sigma->0) = -90.71863388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8803935E-01 (-0.1305969E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0568682 magnetization
Broyden mixing:
rms(total) = 0.42735E-01 rms(broyden)= 0.42712E-01
rms(prec ) = 0.87023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3731 1.0892 1.0892 1.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3089.83642330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58089284
PAW double counting = 5869.61811147 -5808.15841083
entropy T*S EENTRO = 0.01244141
eigenvalues EBANDS = -582.42700226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62620447 eV
energy without entropy = -90.63864588 energy(sigma->0) = -90.63035161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9862790E-02 (-0.3440230E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0487657 magnetization
Broyden mixing:
rms(total) = 0.28066E-01 rms(broyden)= 0.28056E-01
rms(prec ) = 0.54284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
2.4763 2.4763 0.9430 1.1395 1.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3098.52428504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92200835
PAW double counting = 5885.22844824 -5823.77839711
entropy T*S EENTRO = 0.01226181
eigenvalues EBANDS = -574.06056413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61634168 eV
energy without entropy = -90.62860349 energy(sigma->0) = -90.62042895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3653296E-02 (-0.8484958E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0534370 magnetization
Broyden mixing:
rms(total) = 0.13747E-01 rms(broyden)= 0.13740E-01
rms(prec ) = 0.30271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.6414 2.1192 0.9818 1.3558 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3101.47448682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90725199
PAW double counting = 5810.23991028 -5748.75141102
entropy T*S EENTRO = 0.01220815
eigenvalues EBANDS = -571.13765375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61999497 eV
energy without entropy = -90.63220313 energy(sigma->0) = -90.62406436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2592069E-02 (-0.1871317E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0523071 magnetization
Broyden mixing:
rms(total) = 0.84651E-02 rms(broyden)= 0.84639E-02
rms(prec ) = 0.20155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
3.3670 2.5316 1.8921 0.9967 0.9967 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3103.80256536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98670583
PAW double counting = 5826.85396193 -5765.36478273
entropy T*S EENTRO = 0.01214641
eigenvalues EBANDS = -568.89223932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62258704 eV
energy without entropy = -90.63473346 energy(sigma->0) = -90.62663585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4070308E-02 (-0.1712487E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0535303 magnetization
Broyden mixing:
rms(total) = 0.75576E-02 rms(broyden)= 0.75556E-02
rms(prec ) = 0.12587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
3.5299 2.3768 2.2762 0.9323 1.1048 1.1048 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3105.54711623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98849973
PAW double counting = 5814.59705685 -5753.09682727
entropy T*S EENTRO = 0.01210894
eigenvalues EBANDS = -567.16456557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62665735 eV
energy without entropy = -90.63876630 energy(sigma->0) = -90.63069367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2725989E-02 (-0.9384678E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0515931 magnetization
Broyden mixing:
rms(total) = 0.29735E-02 rms(broyden)= 0.29688E-02
rms(prec ) = 0.66445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
4.9713 2.6515 2.2667 1.1104 1.1104 0.8779 1.1191 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.46275948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01450522
PAW double counting = 5825.16404474 -5763.66931413
entropy T*S EENTRO = 0.01213974
eigenvalues EBANDS = -566.27218564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62938334 eV
energy without entropy = -90.64152308 energy(sigma->0) = -90.63342992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2399737E-02 (-0.3191193E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0513569 magnetization
Broyden mixing:
rms(total) = 0.37344E-02 rms(broyden)= 0.37339E-02
rms(prec ) = 0.54754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
5.6664 2.6934 2.3991 1.6744 0.9228 0.9228 1.0781 1.0781 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.80215166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01303128
PAW double counting = 5826.70549803 -5765.21097755
entropy T*S EENTRO = 0.01214332
eigenvalues EBANDS = -565.93351270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63178308 eV
energy without entropy = -90.64392640 energy(sigma->0) = -90.63583085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1478872E-02 (-0.2315704E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0515621 magnetization
Broyden mixing:
rms(total) = 0.20539E-02 rms(broyden)= 0.20530E-02
rms(prec ) = 0.30967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
6.7687 3.1263 2.6251 1.9284 1.0446 1.0446 1.1508 1.1508 1.2304 0.8705
0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.84460436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00942667
PAW double counting = 5826.12326787 -5764.62891745
entropy T*S EENTRO = 0.01213564
eigenvalues EBANDS = -565.88875652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63326195 eV
energy without entropy = -90.64539759 energy(sigma->0) = -90.63730716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.8374650E-03 (-0.1489990E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0522680 magnetization
Broyden mixing:
rms(total) = 0.14654E-02 rms(broyden)= 0.14643E-02
rms(prec ) = 0.19227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9443
6.9920 3.2693 2.5253 2.0856 1.0332 1.0332 1.1228 1.1228 1.1677 0.9131
1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.72382905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00049056
PAW double counting = 5823.63395494 -5762.13810313
entropy T*S EENTRO = 0.01214538
eigenvalues EBANDS = -566.00294431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63409941 eV
energy without entropy = -90.64624480 energy(sigma->0) = -90.63814788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1936227E-03 (-0.2549366E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0522243 magnetization
Broyden mixing:
rms(total) = 0.71303E-03 rms(broyden)= 0.71280E-03
rms(prec ) = 0.98361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.3979 3.7313 2.5342 2.5342 1.5981 1.0465 1.0465 1.1422 1.1422 1.0461
1.0461 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.71065110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99965974
PAW double counting = 5823.43505924 -5761.93946021
entropy T*S EENTRO = 0.01214678
eigenvalues EBANDS = -566.01523368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63429304 eV
energy without entropy = -90.64643982 energy(sigma->0) = -90.63834196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1772271E-03 (-0.2389639E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0520628 magnetization
Broyden mixing:
rms(total) = 0.39612E-03 rms(broyden)= 0.39583E-03
rms(prec ) = 0.54364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9910
7.5623 4.1952 2.5302 2.5302 1.8187 1.0804 1.0804 1.1072 1.1072 1.0126
1.0126 0.8801 0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.69541219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99939533
PAW double counting = 5823.81038195 -5762.31472748
entropy T*S EENTRO = 0.01214687
eigenvalues EBANDS = -566.03044094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63447026 eV
energy without entropy = -90.64661713 energy(sigma->0) = -90.63851922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2991015E-04 (-0.2923351E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0520391 magnetization
Broyden mixing:
rms(total) = 0.19220E-03 rms(broyden)= 0.19211E-03
rms(prec ) = 0.28803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.6691 4.4507 2.5910 2.5910 1.6329 1.6329 1.0603 1.0603 1.1836 1.1836
1.1213 1.1213 1.0122 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.69501120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99962451
PAW double counting = 5824.05797274 -5762.56227111
entropy T*S EENTRO = 0.01214682
eigenvalues EBANDS = -566.03114813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63450017 eV
energy without entropy = -90.64664700 energy(sigma->0) = -90.63854911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3231795E-04 (-0.5101146E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0520629 magnetization
Broyden mixing:
rms(total) = 0.21372E-03 rms(broyden)= 0.21357E-03
rms(prec ) = 0.28140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
7.8858 4.8862 2.9009 2.6317 2.1100 1.8525 1.0913 1.0913 1.0381 1.0381
1.1295 1.1295 1.0137 1.0137 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.69554771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99966477
PAW double counting = 5823.93853353 -5762.44278931
entropy T*S EENTRO = 0.01214778
eigenvalues EBANDS = -566.03072774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63453249 eV
energy without entropy = -90.64668027 energy(sigma->0) = -90.63858175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6981270E-05 (-0.1275689E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0520629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.94903500
-Hartree energ DENC = -3106.70462626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00017372
PAW double counting = 5824.16502839 -5762.66939209
entropy T*S EENTRO = 0.01214771
eigenvalues EBANDS = -566.02205715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63453947 eV
energy without entropy = -90.64668718 energy(sigma->0) = -90.63858871
--------------------------------------------------------------------------------------------------------
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 -79.6600 2 -79.5842 3 -79.7321 4 -79.6665 5 -93.1014
6 -92.9426 7 -93.2929 8 -93.2916 9 -39.6432 10 -39.6333
11 -39.5454 12 -39.5478 13 -39.8482 14 -39.7269 15 -40.9282
16 -39.8223 17 -39.6045 18 -41.1276
E-fermi : -5.5975 XC(G=0): -2.5600 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2868 2.00000
2 -23.8014 2.00000
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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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-0.025 0.032 0.012 -10.240 0.056 -0.015 12.648 -0.075
0.004 -0.004 -0.044 0.056 -10.343 0.059 -0.075 12.785
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.123 2.266 -0.028 0.087 0.282 -0.017 0.060
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-0.005 -0.002 0.060 -0.077 0.417 0.017 -0.021 0.078
------------------------ 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 297.30441 1249.71063 -408.06814 -68.73089 -92.73928 -664.72429
Hartree 964.58456 1686.44367 455.67726 -52.59134 -68.31663 -439.22137
E(xc) -204.43591 -203.92858 -205.07584 -0.03162 -0.02409 -0.57850
Local -1835.72664 -3495.01422 -641.04701 121.92556 159.27559 1084.07574
n-local 14.80551 14.45741 15.36162 0.67953 -0.22762 0.35191
augment 7.32764 6.95305 7.97529 -0.11387 0.07457 0.65261
Kinetic 742.71163 735.67135 764.56684 -3.97023 2.52067 20.96072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8957298 1.8263674 -3.0769288 -2.8328471 0.5632118 1.5168161
in kB -9.4460047 2.9261645 -4.9297856 -4.5387234 0.9023653 2.4302084
external PRESSURE = -3.8165419 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.413E+02 0.189E+03 0.744E+02 0.427E+02 -.205E+03 -.846E+02 -.151E+01 0.155E+02 0.103E+02 -.741E-05 -.701E-03 -.279E-03
-.171E+03 -.617E+02 0.968E+02 0.183E+03 0.676E+02 -.103E+03 -.124E+02 -.605E+01 0.558E+01 -.233E-03 0.109E-03 -.700E-04
0.849E+02 0.677E+02 -.200E+03 -.838E+02 -.741E+02 0.220E+03 -.110E+01 0.691E+01 -.205E+02 -.153E-03 0.167E-03 -.288E-03
0.144E+03 -.111E+03 0.782E+02 -.160E+03 0.112E+03 -.953E+02 0.169E+02 -.150E+01 0.171E+02 -.245E-03 0.450E-03 -.218E-03
0.106E+03 0.152E+03 -.640E+01 -.109E+03 -.154E+03 0.664E+01 0.267E+01 0.191E+01 -.305E+00 0.324E-03 -.186E-03 -.289E-03
-.167E+03 0.842E+02 0.410E+02 0.171E+03 -.844E+02 -.415E+02 -.361E+01 -.188E+00 0.487E+00 -.203E-03 -.921E-03 0.583E-04
0.101E+03 -.941E+02 -.139E+03 -.101E+03 0.958E+02 0.141E+03 0.220E+00 -.164E+01 -.273E+01 0.220E-04 0.281E-03 -.193E-03
-.453E+02 -.160E+03 0.615E+02 0.512E+02 0.161E+03 -.648E+02 -.604E+01 -.162E+01 0.366E+01 -.650E-03 0.603E-03 0.900E-04
0.868E+01 0.422E+02 -.295E+02 -.860E+01 -.448E+02 0.314E+02 -.136E-01 0.250E+01 -.200E+01 0.112E-04 -.674E-04 -.148E-04
0.438E+02 0.186E+02 0.293E+02 -.461E+02 -.187E+02 -.314E+02 0.238E+01 0.103E+00 0.209E+01 0.994E-05 -.198E-04 -.176E-04
-.299E+02 0.215E+02 0.431E+02 0.312E+02 -.227E+02 -.461E+02 -.117E+01 0.106E+01 0.285E+01 0.198E-04 -.846E-04 -.519E-04
-.451E+02 0.118E+02 -.290E+02 0.474E+02 -.122E+02 0.317E+02 -.217E+01 0.161E+00 -.239E+01 0.332E-04 -.516E-04 0.258E-04
0.477E+02 -.147E+02 -.204E+02 -.504E+02 0.152E+02 0.208E+02 0.300E+01 -.437E+00 -.691E+00 0.190E-06 0.217E-04 0.248E-04
-.131E+02 -.278E+02 -.465E+02 0.148E+02 0.291E+02 0.486E+02 -.176E+01 -.156E+01 -.203E+01 -.887E-05 0.566E-04 0.215E-04
-.111E+02 -.388E+02 0.326E+01 0.149E+02 0.422E+02 -.381E+01 -.395E+01 -.292E+01 0.620E+00 -.297E-05 0.123E-04 0.303E-05
-.146E+01 -.277E+02 0.488E+02 0.861E+00 0.290E+02 -.520E+02 0.169E+00 -.117E+01 0.307E+01 -.126E-04 0.839E-04 -.203E-04
-.362E+02 -.367E+02 -.167E+02 0.377E+02 0.384E+02 0.184E+02 -.216E+01 -.161E+01 -.144E+01 -.660E-04 0.905E-04 -.110E-04
0.302E+02 -.273E+02 -.222E+01 -.343E+02 0.252E+02 0.288E+01 0.425E+01 0.267E+01 -.781E+00 0.283E-04 -.135E-04 0.105E-04
-----------------------------------------------------------------------------------------------
0.626E+01 -.121E+02 -.129E+02 -.114E-12 0.497E-13 0.360E-13 -.628E+01 0.121E+02 0.129E+02 -.113E-02 -.170E-03 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71753 2.31077 4.84878 -0.081742 0.002706 0.119183
5.74934 4.77895 4.33809 -0.167078 -0.103569 -0.191253
3.11397 3.51619 6.68370 -0.023481 0.442976 0.238461
3.33633 5.68509 5.10424 0.791107 -0.067100 -0.019752
3.30906 2.22608 5.69262 0.035940 -0.202874 -0.065665
6.05742 3.20168 4.50775 0.065171 -0.382063 -0.063805
2.85214 5.14093 6.60649 0.241333 0.060949 -0.141756
4.86162 6.14036 4.46201 -0.165910 -0.407966 0.396332
3.32108 1.05206 6.60216 0.061744 -0.105749 -0.111497
2.18992 2.17685 4.71160 0.012898 -0.040147 -0.011055
6.58975 2.71039 3.22402 0.102764 -0.167195 -0.161533
7.04043 3.10576 5.60229 0.160032 -0.207994 0.228805
1.39602 5.37099 6.90884 0.281562 0.073920 -0.341954
3.70525 5.87962 7.59298 -0.088840 -0.227628 0.050113
3.94558 8.09581 4.99923 -0.248307 0.540393 0.069140
4.73693 6.67690 3.09608 -0.427782 0.129871 -0.105680
5.85814 6.97977 5.22133 -0.681263 0.076243 0.226150
3.32037 7.67698 5.10838 0.131853 0.585226 -0.114234
-----------------------------------------------------------------------------------
total drift: -0.019443 -0.002199 -0.005003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6345394740 eV
energy without entropy= -90.6466871846 energy(sigma->0) = -90.63858871
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.235 2.997 0.005 4.237
3 1.238 2.971 0.005 4.215
4 1.242 2.933 0.005 4.180
5 0.673 0.959 0.308 1.941
6 0.674 0.974 0.323 1.971
7 0.672 0.943 0.291 1.905
8 0.672 0.928 0.288 1.888
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.149 0.001 0.000 0.150
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.150
18 0.154 0.002 0.000 0.155
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.715
User time (sec): 157.779
System time (sec): 0.936
Elapsed time (sec): 158.891
Maximum memory used (kb): 888444.
Average memory used (kb): N/A
Minor page faults: 176377
Major page faults: 0
Voluntary context switches: 4198