iterations/neb0_image03_iter91_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 00:43:16
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 0.467 0.235 0.484- 5 1.64 6 1.65
2 0.526 0.479 0.387- 6 1.64 8 1.65
3 0.326 0.367 0.674- 7 1.64 5 1.64
4 0.318 0.615 0.587- 18 0.96 7 1.66
5 0.330 0.237 0.573- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.588 0.335 0.434- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.271 0.516 0.711- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.533 0.644 0.384- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.329 0.114 0.658- 5 1.49
10 0.213 0.239 0.480- 5 1.49
11 0.655 0.271 0.318- 6 1.48
12 0.683 0.354 0.548- 6 1.49
13 0.122 0.514 0.723- 7 1.49
14 0.335 0.558 0.838- 7 1.49
15 0.398 0.702 0.362- 8 1.49
16 0.620 0.687 0.269- 8 1.50
17 0.594 0.696 0.511- 8 1.50
18 0.302 0.710 0.590- 4 0.96
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)
0.467267220 0.235166980 0.483791020
0.526194930 0.479322290 0.386715370
0.325847530 0.366696510 0.673695950
0.318044340 0.614916410 0.586513930
0.329629840 0.236597740 0.573411750
0.587960520 0.335374260 0.434122000
0.270789670 0.516271660 0.711108150
0.533345750 0.644145340 0.384049870
0.328818220 0.114058050 0.657984580
0.213238580 0.238952220 0.480368640
0.655005010 0.270935330 0.318397500
0.682592100 0.354254250 0.547681680
0.122208910 0.514076590 0.722637040
0.335447450 0.558033100 0.838261960
0.398219030 0.701691440 0.362019120
0.619886260 0.686615570 0.269120690
0.593591100 0.695662580 0.511434950
0.301999660 0.709747630 0.589743800
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)
0.46726722 0.23516698 0.48379102
0.52619493 0.47932229 0.38671537
0.32584753 0.36669651 0.67369595
0.31804434 0.61491641 0.58651393
0.32962984 0.23659774 0.57341175
0.58796052 0.33537426 0.43412200
0.27078967 0.51627166 0.71110815
0.53334575 0.64414534 0.38404987
0.32881822 0.11405805 0.65798458
0.21323858 0.23895222 0.48036864
0.65500501 0.27093533 0.31839750
0.68259210 0.35425425 0.54768168
0.12220891 0.51407659 0.72263704
0.33544745 0.55803310 0.83826196
0.39821903 0.70169144 0.36201912
0.61988626 0.68661557 0.26912069
0.59359110 0.69566258 0.51143495
0.30199966 0.70974763 0.58974380
position of ions in cartesian coordinates (Angst):
4.67267220 2.35166980 4.83791020
5.26194930 4.79322290 3.86715370
3.25847530 3.66696510 6.73695950
3.18044340 6.14916410 5.86513930
3.29629840 2.36597740 5.73411750
5.87960520 3.35374260 4.34122000
2.70789670 5.16271660 7.11108150
5.33345750 6.44145340 3.84049870
3.28818220 1.14058050 6.57984580
2.13238580 2.38952220 4.80368640
6.55005010 2.70935330 3.18397500
6.82592100 3.54254250 5.47681680
1.22208910 5.14076590 7.22637040
3.35447450 5.58033100 8.38261960
3.98219030 7.01691440 3.62019120
6.19886260 6.86615570 2.69120690
5.93591100 6.95662580 5.11434950
3.01999660 7.09747630 5.89743800
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4067 (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) : 0.3671781E+03 (-0.1432098E+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 = 968.67553650
-Hartree energ DENC = -2762.46814365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98181184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00558929
eigenvalues EBANDS = -271.73030618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.17812722 eV
energy without entropy = 367.18371651 energy(sigma->0) = 367.17999031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639346E+03 (-0.3506354E+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 = 968.67553650
-Hartree energ DENC = -2762.46814365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98181184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145006
eigenvalues EBANDS = -635.67191434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24355840 eV
energy without entropy = 3.24210834 energy(sigma->0) = 3.24307504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9881443E+02 (-0.9849612E+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 = 968.67553650
-Hartree energ DENC = -2762.46814365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98181184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02355232
eigenvalues EBANDS = -734.50845002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57087502 eV
energy without entropy = -95.59442734 energy(sigma->0) = -95.57872579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4575057E+01 (-0.4565458E+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 = 968.67553650
-Hartree energ DENC = -2762.46814365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98181184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03051273
eigenvalues EBANDS = -739.09046790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14593248 eV
energy without entropy = -100.17644521 energy(sigma->0) = -100.15610339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8926245E-01 (-0.8922596E-01)
number of electron 49.9999850 magnetization
augmentation part 2.6741894 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2762.46814365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98181184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02999867
eigenvalues EBANDS = -739.17921628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23519493 eV
energy without entropy = -100.26519359 energy(sigma->0) = -100.24519448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8587872E+01 (-0.3068479E+01)
number of electron 49.9999878 magnetization
augmentation part 2.1151097 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2865.59629499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68136651
PAW double counting = 3102.28655849 -3040.70118621
entropy T*S EENTRO = 0.02636550
eigenvalues EBANDS = -632.65482004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64732305 eV
energy without entropy = -91.67368855 energy(sigma->0) = -91.65611155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8418474E+00 (-0.1828466E+00)
number of electron 49.9999881 magnetization
augmentation part 2.0273126 magnetization
Broyden mixing:
rms(total) = 0.48208E+00 rms(broyden)= 0.48201E+00
rms(prec ) = 0.59177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.1418 1.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2892.61823272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79270699
PAW double counting = 4723.24351692 -4661.77858038
entropy T*S EENTRO = 0.02598535
eigenvalues EBANDS = -606.78155950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80547565 eV
energy without entropy = -90.83146100 energy(sigma->0) = -90.81413743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4022213E+00 (-0.5626088E-01)
number of electron 49.9999879 magnetization
augmentation part 2.0499600 magnetization
Broyden mixing:
rms(total) = 0.16607E+00 rms(broyden)= 0.16606E+00
rms(prec ) = 0.23202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1904 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2908.12350388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04036665
PAW double counting = 5437.41735905 -5375.95748667
entropy T*S EENTRO = 0.02561334
eigenvalues EBANDS = -592.11629050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40325431 eV
energy without entropy = -90.42886766 energy(sigma->0) = -90.41179210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9555350E-01 (-0.1358811E-01)
number of electron 49.9999879 magnetization
augmentation part 2.0538292 magnetization
Broyden mixing:
rms(total) = 0.44262E-01 rms(broyden)= 0.44237E-01
rms(prec ) = 0.91900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.3251 1.1362 1.1362 1.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2924.30692327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05545190
PAW double counting = 5734.83130214 -5673.42487702
entropy T*S EENTRO = 0.02468949
eigenvalues EBANDS = -576.79803175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30770081 eV
energy without entropy = -90.33239030 energy(sigma->0) = -90.31593064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8071054E-02 (-0.4336984E-02)
number of electron 49.9999880 magnetization
augmentation part 2.0440268 magnetization
Broyden mixing:
rms(total) = 0.33167E-01 rms(broyden)= 0.33151E-01
rms(prec ) = 0.61224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.1448 2.1448 0.8973 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2932.27578394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38719643
PAW double counting = 5765.23563330 -5703.84303469
entropy T*S EENTRO = 0.02461971
eigenvalues EBANDS = -569.13894827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29962976 eV
energy without entropy = -90.32424947 energy(sigma->0) = -90.30783633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3307220E-02 (-0.6912190E-03)
number of electron 49.9999880 magnetization
augmentation part 2.0469665 magnetization
Broyden mixing:
rms(total) = 0.11378E-01 rms(broyden)= 0.11372E-01
rms(prec ) = 0.35094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
2.6670 2.2966 0.9878 0.9878 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2934.48989830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38051585
PAW double counting = 5719.31294787 -5657.88692104
entropy T*S EENTRO = 0.02552161
eigenvalues EBANDS = -566.95579067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30293698 eV
energy without entropy = -90.32845859 energy(sigma->0) = -90.31144418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2315082E-02 (-0.3967749E-03)
number of electron 49.9999880 magnetization
augmentation part 2.0478184 magnetization
Broyden mixing:
rms(total) = 0.11373E-01 rms(broyden)= 0.11371E-01
rms(prec ) = 0.23992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6025
2.9327 2.6861 1.2223 1.2223 0.9679 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2937.60484520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47012982
PAW double counting = 5716.71997061 -5655.28351220
entropy T*S EENTRO = 0.02535101
eigenvalues EBANDS = -563.94303380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30525206 eV
energy without entropy = -90.33060307 energy(sigma->0) = -90.31370240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5026021E-02 (-0.2571412E-03)
number of electron 49.9999880 magnetization
augmentation part 2.0472361 magnetization
Broyden mixing:
rms(total) = 0.86955E-02 rms(broyden)= 0.86909E-02
rms(prec ) = 0.14563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
3.6558 2.5545 2.1175 0.8982 1.0728 1.0728 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2939.39627867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47496540
PAW double counting = 5699.96869780 -5638.52399800
entropy T*S EENTRO = 0.02481188
eigenvalues EBANDS = -562.16916418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31027808 eV
energy without entropy = -90.33508996 energy(sigma->0) = -90.31854871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2724881E-02 (-0.6721630E-04)
number of electron 49.9999880 magnetization
augmentation part 2.0464889 magnetization
Broyden mixing:
rms(total) = 0.55908E-02 rms(broyden)= 0.55900E-02
rms(prec ) = 0.91450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7625
4.5553 2.5900 2.3207 1.1880 1.1880 0.9249 1.0349 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.34762435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50323864
PAW double counting = 5710.63338040 -5649.18920518
entropy T*S EENTRO = 0.02496581
eigenvalues EBANDS = -561.24844597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31300296 eV
energy without entropy = -90.33796877 energy(sigma->0) = -90.32132490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2769042E-02 (-0.9750212E-04)
number of electron 49.9999880 magnetization
augmentation part 2.0466384 magnetization
Broyden mixing:
rms(total) = 0.35744E-02 rms(broyden)= 0.35693E-02
rms(prec ) = 0.56801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
5.3732 2.5940 2.3168 1.3929 0.9597 1.0068 1.1690 1.1690 1.0450 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.68974248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50263845
PAW double counting = 5707.69731824 -5646.25340998
entropy T*S EENTRO = 0.02517847
eigenvalues EBANDS = -560.90844241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31577201 eV
energy without entropy = -90.34095048 energy(sigma->0) = -90.32416483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1269677E-02 (-0.1682254E-04)
number of electron 49.9999880 magnetization
augmentation part 2.0469327 magnetization
Broyden mixing:
rms(total) = 0.15503E-02 rms(broyden)= 0.15499E-02
rms(prec ) = 0.28860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
6.0568 3.1802 2.5350 1.9403 1.0455 1.0455 1.1766 1.1766 0.9245 1.0501
1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.65082812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49476494
PAW double counting = 5708.35548856 -5646.91104128
entropy T*S EENTRO = 0.02511319
eigenvalues EBANDS = -560.94122667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31704168 eV
energy without entropy = -90.34215488 energy(sigma->0) = -90.32541275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9526727E-03 (-0.1492353E-04)
number of electron 49.9999880 magnetization
augmentation part 2.0469097 magnetization
Broyden mixing:
rms(total) = 0.94518E-03 rms(broyden)= 0.94408E-03
rms(prec ) = 0.14648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
6.3724 3.1310 2.4380 2.1502 1.0364 1.0364 1.1517 1.1517 1.2285 0.9989
0.9989 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.69761695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49174828
PAW double counting = 5709.06243895 -5647.61832953
entropy T*S EENTRO = 0.02513004
eigenvalues EBANDS = -560.89205285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31799436 eV
energy without entropy = -90.34312440 energy(sigma->0) = -90.32637104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2516699E-03 (-0.1893611E-05)
number of electron 49.9999880 magnetization
augmentation part 2.0468288 magnetization
Broyden mixing:
rms(total) = 0.43827E-03 rms(broyden)= 0.43810E-03
rms(prec ) = 0.77673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.2072 3.7762 2.4654 2.4654 1.5237 1.0469 1.0469 1.1719 1.1719 1.2122
0.9520 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.67920004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49057426
PAW double counting = 5708.70318451 -5647.25914063
entropy T*S EENTRO = 0.02511046
eigenvalues EBANDS = -560.90946229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31824603 eV
energy without entropy = -90.34335649 energy(sigma->0) = -90.32661618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.1557728E-03 (-0.2002996E-05)
number of electron 49.9999880 magnetization
augmentation part 2.0468216 magnetization
Broyden mixing:
rms(total) = 0.44639E-03 rms(broyden)= 0.44615E-03
rms(prec ) = 0.62557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
7.2164 3.8442 2.4681 2.3746 1.0288 1.0288 1.3504 1.1809 1.1809 1.1689
0.9360 0.9360 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.66505586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48978494
PAW double counting = 5708.66022260 -5647.21604692
entropy T*S EENTRO = 0.02511324
eigenvalues EBANDS = -560.92310749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31840180 eV
energy without entropy = -90.34351504 energy(sigma->0) = -90.32677288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2176819E-04 (-0.2663283E-06)
number of electron 49.9999880 magnetization
augmentation part 2.0468204 magnetization
Broyden mixing:
rms(total) = 0.26260E-03 rms(broyden)= 0.26254E-03
rms(prec ) = 0.39755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
7.7079 4.4805 2.6155 2.6155 2.0721 1.0562 1.0562 1.2757 1.2757 1.1791
1.1791 1.0631 0.9975 0.9975 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.67018959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49028556
PAW double counting = 5708.79230310 -5647.34818250
entropy T*S EENTRO = 0.02512527
eigenvalues EBANDS = -560.91845311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31842357 eV
energy without entropy = -90.34354883 energy(sigma->0) = -90.32679866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5616898E-04 (-0.1027946E-05)
number of electron 49.9999880 magnetization
augmentation part 2.0468401 magnetization
Broyden mixing:
rms(total) = 0.28937E-03 rms(broyden)= 0.28915E-03
rms(prec ) = 0.37557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
7.7766 4.5480 2.7976 2.3926 2.0695 1.4911 1.1629 1.1629 1.0317 0.9363
0.9843 0.9843 1.0383 1.0383 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.66367297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49030540
PAW double counting = 5708.69798763 -5647.25386558
entropy T*S EENTRO = 0.02512535
eigenvalues EBANDS = -560.92504726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31847974 eV
energy without entropy = -90.34360508 energy(sigma->0) = -90.32685485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4545944E-05 (-0.1674185E-06)
number of electron 49.9999880 magnetization
augmentation part 2.0468401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.67553650
-Hartree energ DENC = -2940.66512933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49039051
PAW double counting = 5708.70564525 -5647.26151745
entropy T*S EENTRO = 0.02511830
eigenvalues EBANDS = -560.92367926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31848428 eV
energy without entropy = -90.34360259 energy(sigma->0) = -90.32685705
--------------------------------------------------------------------------------------------------------
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 -79.6493 2 -79.5451 3 -79.7104 4 -79.6749 5 -93.1498
6 -93.0375 7 -93.0174 8 -92.5678 9 -39.7143 10 -39.6803
11 -39.6084 12 -39.5919 13 -39.5289 14 -39.5392 15 -39.5209
16 -39.3547 17 -39.5013 18 -44.1664
E-fermi : -5.7004 XC(G=0): -2.6384 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2902 2.00000
2 -23.9854 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.672 -16.752 -0.047 -0.019 0.009 0.060 0.024 -0.011
-16.752 20.555 0.060 0.025 -0.011 -0.076 -0.031 0.014
-0.047 0.060 -10.249 0.016 -0.040 12.660 -0.022 0.053
-0.019 0.025 0.016 -10.248 0.063 -0.022 12.658 -0.084
0.009 -0.011 -0.040 0.063 -10.328 0.053 -0.084 12.765
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0.024 -0.031 -0.022 12.658 -0.084 0.029 -15.555 0.113
-0.011 0.014 0.053 -0.084 12.765 -0.072 0.113 -15.698
total augmentation occupancy for first ion, spin component: 1
3.007 0.570 0.166 0.066 -0.030 0.067 0.027 -0.012
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0.166 0.154 2.281 -0.033 0.080 0.290 -0.022 0.055
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-0.012 -0.006 0.055 -0.087 0.397 0.016 -0.024 0.073
------------------------ 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 -91.65017 1156.36248 -96.03885 -56.54565 -84.14929 -657.68687
Hartree 698.54517 1522.52549 719.59894 -39.64328 -53.18771 -471.42369
E(xc) -204.48823 -203.30129 -204.48784 -0.04352 -0.07185 -0.41847
Local -1201.10742 -3213.45037 -1220.16922 91.69872 135.49792 1115.51812
n-local 16.39510 15.99194 16.07098 -0.35738 -0.25787 0.30982
augment 8.15716 5.53274 8.19524 0.29111 0.10254 0.51852
Kinetic 763.81720 705.91499 766.41088 4.61643 2.05463 12.69396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7981270 -2.8909569 -2.8868057 0.0164397 -0.0116278 -0.4886057
in kB -4.4830956 -4.6318257 -4.6251746 0.0263394 -0.0186298 -0.7828329
external PRESSURE = -4.5800320 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
-----------------------------------------------------------------------------------------------
-.452E+02 0.193E+03 0.605E+02 0.487E+02 -.212E+03 -.684E+02 -.356E+01 0.194E+02 0.789E+01 0.424E-03 -.187E-03 -.102E-03
-.381E+02 -.394E+02 0.135E+03 0.243E+02 0.357E+02 -.144E+03 0.138E+02 0.360E+01 0.897E+01 0.366E-03 -.289E-04 -.627E-04
0.373E+02 0.670E+02 -.159E+03 -.269E+02 -.715E+02 0.171E+03 -.105E+02 0.432E+01 -.126E+02 -.304E-04 -.282E-03 -.214E-03
0.492E+02 -.132E+03 0.285E+02 -.337E+02 0.110E+03 -.539E+02 -.155E+02 0.210E+02 0.254E+02 0.464E-03 0.325E-03 -.315E-03
0.112E+03 0.141E+03 -.891E+01 -.115E+03 -.143E+03 0.841E+01 0.253E+01 0.232E+01 0.541E+00 -.613E-03 -.517E-03 0.120E-03
-.168E+03 0.606E+02 0.362E+02 0.171E+03 -.611E+02 -.362E+02 -.376E+01 0.519E+00 -.919E-01 0.645E-03 0.834E-03 -.508E-03
0.100E+03 -.576E+02 -.148E+03 -.102E+03 0.594E+02 0.151E+03 0.183E+01 -.172E+01 -.265E+01 -.599E-04 0.500E-03 -.150E-03
-.471E+02 -.145E+03 0.550E+02 0.478E+02 0.149E+03 -.556E+02 -.500E+00 -.391E+01 0.614E+00 0.580E-04 -.425E-03 0.214E-04
0.942E+01 0.428E+02 -.268E+02 -.941E+01 -.454E+02 0.286E+02 0.101E-01 0.259E+01 -.181E+01 -.382E-04 -.948E-04 -.234E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.245E+01 -.463E-01 0.199E+01 -.661E-04 -.610E-04 0.178E-05
-.326E+02 0.239E+02 0.373E+02 0.340E+02 -.253E+02 -.398E+02 -.145E+01 0.138E+01 0.250E+01 0.577E-04 -.403E-04 0.504E-05
-.453E+02 0.253E+01 -.286E+02 0.473E+02 -.209E+01 0.310E+02 -.199E+01 -.380E+00 -.240E+01 0.466E-04 -.116E-04 -.674E-04
0.496E+02 -.542E+01 -.168E+02 -.527E+02 0.536E+01 0.170E+02 0.314E+01 0.505E-01 -.236E+00 -.670E-04 -.138E-04 0.981E-05
-.865E+01 -.173E+02 -.476E+02 0.100E+02 0.182E+02 0.504E+02 -.140E+01 -.884E+00 -.272E+01 0.182E-04 0.541E-04 0.438E-04
0.256E+02 -.306E+02 0.249E+02 -.285E+02 0.318E+02 -.254E+02 0.288E+01 -.118E+01 0.457E+00 0.933E-04 0.396E-04 0.400E-04
-.256E+02 -.222E+02 0.331E+02 0.274E+02 0.230E+02 -.354E+02 -.174E+01 -.872E+00 0.234E+01 0.964E-05 0.539E-04 0.167E-04
-.289E+02 -.289E+02 -.234E+02 0.301E+02 0.299E+02 0.259E+02 -.121E+01 -.103E+01 -.259E+01 -.463E-04 0.224E-04 -.686E-04
0.240E+02 -.104E+03 -.451E+01 -.254E+02 0.113E+03 0.462E+01 0.131E+01 -.843E+01 -.446E-01 0.102E-03 -.160E-03 -.292E-04
-----------------------------------------------------------------------------------------------
0.136E+02 -.368E+02 -.256E+02 -.107E-13 0.000E+00 0.453E-13 -.136E+02 0.368E+02 0.256E+02 0.136E-02 0.595E-05 -.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67267 2.35167 4.83791 -0.019781 0.020905 0.008023
5.26195 4.79322 3.86715 0.050287 -0.037354 -0.033057
3.25848 3.66697 6.73696 -0.007955 -0.109099 -0.054361
3.18044 6.14916 5.86514 0.008845 -0.424403 0.082917
3.29630 2.36598 5.73412 0.001331 0.033997 0.037051
5.87961 3.35374 4.34122 -0.020172 0.047911 -0.018174
2.70790 5.16272 7.11108 -0.001511 0.062139 -0.006481
5.33346 6.44145 3.84050 0.150446 0.086472 -0.023885
3.28818 1.14058 6.57985 0.012694 0.012453 -0.021934
2.13239 2.38952 4.80369 -0.024575 0.022868 0.026860
6.55005 2.70935 3.18398 -0.014763 -0.044743 -0.025385
6.82592 3.54254 5.47682 0.028727 0.064074 0.011010
1.22209 5.14077 7.22637 -0.005601 -0.003388 0.019628
3.35447 5.58033 8.38262 -0.024169 -0.014286 0.056132
3.98219 7.01691 3.62019 0.014074 0.019319 -0.081876
6.19886 6.86616 2.69121 0.014546 -0.059671 0.076051
5.93591 6.95663 5.11435 -0.051105 -0.008312 -0.120254
3.02000 7.09748 5.89744 -0.111316 0.331119 0.067733
-----------------------------------------------------------------------------------
total drift: 0.019804 -0.023356 0.018800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3184842810 eV
energy without entropy= -90.3436025854 energy(sigma->0) = -90.32685705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.977 0.005 4.214
3 1.233 2.980 0.005 4.218
4 1.243 2.958 0.010 4.211
5 0.671 0.955 0.306 1.932
6 0.671 0.959 0.309 1.938
7 0.673 0.961 0.301 1.936
8 0.686 0.970 0.203 1.858
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 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.842
User time (sec): 158.978
System time (sec): 0.864
Elapsed time (sec): 159.988
Maximum memory used (kb): 887264.
Average memory used (kb): N/A
Minor page faults: 174599
Major page faults: 0
Voluntary context switches: 2367