./iterations/neb0_image03_iter268_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 09:00:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.457 0.266 0.486- 6 1.64 5 1.64
2 0.540 0.494 0.369- 6 1.64 8 1.65
3 0.303 0.357 0.691- 5 1.64 7 1.64
4 0.303 0.625 0.631- 18 0.96 7 1.65
5 0.324 0.241 0.578- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.587 0.349 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.252 0.507 0.736- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.565 0.656 0.365- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.48
10 0.206 0.238 0.487- 5 1.49
11 0.646 0.269 0.319- 6 1.49
12 0.683 0.371 0.542- 6 1.49
13 0.103 0.502 0.748- 7 1.50
14 0.318 0.542 0.865- 7 1.48
15 0.433 0.720 0.342- 8 1.49
16 0.657 0.690 0.254- 8 1.48
17 0.626 0.704 0.493- 8 1.49
18 0.265 0.629 0.543- 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)
0.457319650 0.266377770 0.486199750
0.539809570 0.493728540 0.369434610
0.303489820 0.357452440 0.691346970
0.302914900 0.624505820 0.631414820
0.324231400 0.240743050 0.578158980
0.586830140 0.349229300 0.429874580
0.252162130 0.506944680 0.736204460
0.565412170 0.656478570 0.365241550
0.341686480 0.111871160 0.649733980
0.205746900 0.238207800 0.487243210
0.646417850 0.269170180 0.319469530
0.682821550 0.371193690 0.542125860
0.102988530 0.501663860 0.747995390
0.317579610 0.541777400 0.864793730
0.432571620 0.720176140 0.342301670
0.657082520 0.690027600 0.253564350
0.625932180 0.704113920 0.492729970
0.265089120 0.628856130 0.543224170
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)
0.45731965 0.26637777 0.48619975
0.53980957 0.49372854 0.36943461
0.30348982 0.35745244 0.69134697
0.30291490 0.62450582 0.63141482
0.32423140 0.24074305 0.57815898
0.58683014 0.34922930 0.42987458
0.25216213 0.50694468 0.73620446
0.56541217 0.65647857 0.36524155
0.34168648 0.11187116 0.64973398
0.20574690 0.23820780 0.48724321
0.64641785 0.26917018 0.31946953
0.68282155 0.37119369 0.54212586
0.10298853 0.50166386 0.74799539
0.31757961 0.54177740 0.86479373
0.43257162 0.72017614 0.34230167
0.65708252 0.69002760 0.25356435
0.62593218 0.70411392 0.49272997
0.26508912 0.62885613 0.54322417
position of ions in cartesian coordinates (Angst):
4.57319650 2.66377770 4.86199750
5.39809570 4.93728540 3.69434610
3.03489820 3.57452440 6.91346970
3.02914900 6.24505820 6.31414820
3.24231400 2.40743050 5.78158980
5.86830140 3.49229300 4.29874580
2.52162130 5.06944680 7.36204460
5.65412170 6.56478570 3.65241550
3.41686480 1.11871160 6.49733980
2.05746900 2.38207800 4.87243210
6.46417850 2.69170180 3.19469530
6.82821550 3.71193690 5.42125860
1.02988530 5.01663860 7.47995390
3.17579610 5.41777400 8.64793730
4.32571620 7.20176140 3.42301670
6.57082520 6.90027600 2.53564350
6.25932180 7.04113920 4.92729970
2.65089120 6.28856130 5.43224170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636979E+03 (-0.1432804E+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 = 844.15166887
-Hartree energ DENC = -2637.81547048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82238188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00509766
eigenvalues EBANDS = -275.19055759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.69793834 eV
energy without entropy = 363.69284067 energy(sigma->0) = 363.69623911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3619026E+03 (-0.3497343E+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 = 844.15166887
-Hartree energ DENC = -2637.81547048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82238188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00176468
eigenvalues EBANDS = -637.08977540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.79538754 eV
energy without entropy = 1.79362286 energy(sigma->0) = 1.79479932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9784640E+02 (-0.9753365E+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 = 844.15166887
-Hartree energ DENC = -2637.81547048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82238188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02197188
eigenvalues EBANDS = -734.95638613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05101598 eV
energy without entropy = -96.07298787 energy(sigma->0) = -96.05833994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4293111E+01 (-0.4282682E+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 = 844.15166887
-Hartree energ DENC = -2637.81547048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82238188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02642381
eigenvalues EBANDS = -739.25394879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34412672 eV
energy without entropy = -100.37055052 energy(sigma->0) = -100.35293465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8334695E-01 (-0.8331964E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6807263 magnetization
Broyden mixing:
rms(total) = 0.22312E+01 rms(broyden)= 0.22302E+01
rms(prec ) = 0.27439E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2637.81547048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82238188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02618771
eigenvalues EBANDS = -739.33705964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42747367 eV
energy without entropy = -100.45366138 energy(sigma->0) = -100.43620290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8708016E+01 (-0.3146531E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1163072 magnetization
Broyden mixing:
rms(total) = 0.11740E+01 rms(broyden)= 0.11737E+01
rms(prec ) = 0.13084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2741.62464551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62023533
PAW double counting = 3113.47128439 -3051.89992294
entropy T*S EENTRO = 0.02564146
eigenvalues EBANDS = -632.09887048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71945768 eV
energy without entropy = -91.74509914 energy(sigma->0) = -91.72800484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8413673E+00 (-0.1803856E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0294686 magnetization
Broyden mixing:
rms(total) = 0.48462E+00 rms(broyden)= 0.48455E+00
rms(prec ) = 0.59223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1336 1.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2768.06642086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72850423
PAW double counting = 4748.49866971 -4687.04174760
entropy T*S EENTRO = 0.02532763
eigenvalues EBANDS = -606.80924360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87809043 eV
energy without entropy = -90.90341806 energy(sigma->0) = -90.88653297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3908104E+00 (-0.5537789E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0509718 magnetization
Broyden mixing:
rms(total) = 0.17029E+00 rms(broyden)= 0.17027E+00
rms(prec ) = 0.23255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1983 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2783.34742005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98543668
PAW double counting = 5465.44674212 -5403.99594823
entropy T*S EENTRO = 0.02473786
eigenvalues EBANDS = -592.38764844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48727999 eV
energy without entropy = -90.51201785 energy(sigma->0) = -90.49552594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9121009E-01 (-0.1350982E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0549229 magnetization
Broyden mixing:
rms(total) = 0.43731E-01 rms(broyden)= 0.43709E-01
rms(prec ) = 0.87905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.3739 1.1089 1.1089 1.4811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2799.45619628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02292999
PAW double counting = 5775.14770528 -5713.75099504
entropy T*S EENTRO = 0.02460823
eigenvalues EBANDS = -577.17094216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39606990 eV
energy without entropy = -90.42067813 energy(sigma->0) = -90.40427265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6092753E-02 (-0.4697820E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0443718 magnetization
Broyden mixing:
rms(total) = 0.33272E-01 rms(broyden)= 0.33257E-01
rms(prec ) = 0.57643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.1833 2.1833 0.9081 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2807.93375080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38489358
PAW double counting = 5810.11260828 -5748.73049023
entropy T*S EENTRO = 0.02444969
eigenvalues EBANDS = -569.03450773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38997715 eV
energy without entropy = -90.41442684 energy(sigma->0) = -90.39812705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4138439E-02 (-0.7383244E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0477487 magnetization
Broyden mixing:
rms(total) = 0.11946E-01 rms(broyden)= 0.11940E-01
rms(prec ) = 0.33523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.6461 2.1394 1.0468 1.0468 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2808.86290131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32960318
PAW double counting = 5758.46857009 -5697.05252016
entropy T*S EENTRO = 0.02443580
eigenvalues EBANDS = -568.08812324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39411559 eV
energy without entropy = -90.41855139 energy(sigma->0) = -90.40226085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3253306E-02 (-0.5223907E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0496909 magnetization
Broyden mixing:
rms(total) = 0.11632E-01 rms(broyden)= 0.11628E-01
rms(prec ) = 0.23294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
2.7210 2.7210 1.1830 1.1830 0.9799 1.0607 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2811.66673841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41842136
PAW double counting = 5760.95302210 -5699.52768813
entropy T*S EENTRO = 0.02434002
eigenvalues EBANDS = -565.38554590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39736890 eV
energy without entropy = -90.42170891 energy(sigma->0) = -90.40548223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 799
total energy-change (2. order) :-0.4167211E-02 (-0.1393588E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0494115 magnetization
Broyden mixing:
rms(total) = 0.83533E-02 rms(broyden)= 0.83519E-02
rms(prec ) = 0.14667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
3.5306 2.3549 2.3549 0.9435 1.1007 1.1007 1.0442 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2812.90170389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41127132
PAW double counting = 5741.38649844 -5679.95307635
entropy T*S EENTRO = 0.02428600
eigenvalues EBANDS = -564.15563170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40153611 eV
energy without entropy = -90.42582211 energy(sigma->0) = -90.40963144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3252736E-02 (-0.1207609E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0476382 magnetization
Broyden mixing:
rms(total) = 0.51865E-02 rms(broyden)= 0.51846E-02
rms(prec ) = 0.83283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
4.6484 2.5292 2.4327 1.1479 1.1479 1.1672 0.9057 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.34906330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45977670
PAW double counting = 5758.85083829 -5697.41950006
entropy T*S EENTRO = 0.02425330
eigenvalues EBANDS = -562.75791384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40478884 eV
energy without entropy = -90.42904214 energy(sigma->0) = -90.41287327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2158343E-02 (-0.3111285E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0476003 magnetization
Broyden mixing:
rms(total) = 0.26743E-02 rms(broyden)= 0.26736E-02
rms(prec ) = 0.46238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
5.7307 2.7296 2.3976 1.7929 1.0442 1.0442 1.1138 1.1138 0.9418 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.62670201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45509468
PAW double counting = 5752.95080027 -5691.51978581
entropy T*S EENTRO = 0.02422934
eigenvalues EBANDS = -562.47740373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40694719 eV
energy without entropy = -90.43117652 energy(sigma->0) = -90.41502363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1448100E-02 (-0.3436349E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0487995 magnetization
Broyden mixing:
rms(total) = 0.26576E-02 rms(broyden)= 0.26559E-02
rms(prec ) = 0.37174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
5.9230 2.7944 2.5369 1.7488 1.0352 1.0352 1.1381 1.1381 1.1025 0.9620
0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.53316174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44145673
PAW double counting = 5749.25399755 -5687.82082067
entropy T*S EENTRO = 0.02422800
eigenvalues EBANDS = -562.56091522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40839529 eV
energy without entropy = -90.43262329 energy(sigma->0) = -90.41647129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5109292E-03 (-0.9399022E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0483747 magnetization
Broyden mixing:
rms(total) = 0.12509E-02 rms(broyden)= 0.12503E-02
rms(prec ) = 0.17968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
6.1749 2.8883 2.1889 2.1889 1.0672 1.0672 1.3148 1.0908 1.0908 1.1390
0.9567 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.60069269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44435119
PAW double counting = 5752.54106254 -5691.10918081
entropy T*S EENTRO = 0.02424026
eigenvalues EBANDS = -562.49550677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40890621 eV
energy without entropy = -90.43314647 energy(sigma->0) = -90.41698630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2506833E-03 (-0.5921324E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0481615 magnetization
Broyden mixing:
rms(total) = 0.11904E-02 rms(broyden)= 0.11897E-02
rms(prec ) = 0.16252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
6.9821 3.6383 2.5686 2.1977 1.4460 1.0851 1.0851 0.9552 0.9552 1.0113
1.0113 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.57022171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44200806
PAW double counting = 5752.80325865 -5691.37146454
entropy T*S EENTRO = 0.02422683
eigenvalues EBANDS = -562.52378427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40915690 eV
energy without entropy = -90.43338373 energy(sigma->0) = -90.41723251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1264757E-03 (-0.1455889E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0481768 magnetization
Broyden mixing:
rms(total) = 0.60625E-03 rms(broyden)= 0.60610E-03
rms(prec ) = 0.84219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
7.1154 3.9158 2.5506 2.2362 1.6535 1.1104 1.1104 1.0532 1.0532 1.1367
1.1367 1.0355 0.8385 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.57423438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44190624
PAW double counting = 5752.81858441 -5691.38683826
entropy T*S EENTRO = 0.02421400
eigenvalues EBANDS = -562.51973545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40928337 eV
energy without entropy = -90.43349737 energy(sigma->0) = -90.41735471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.8086032E-04 (-0.3047633E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0483449 magnetization
Broyden mixing:
rms(total) = 0.65742E-03 rms(broyden)= 0.65654E-03
rms(prec ) = 0.85099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
7.2980 4.3010 2.5981 2.5981 1.6946 1.0874 1.0874 1.0603 1.0603 1.2920
1.1033 1.1033 0.9263 0.9263 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.55310984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44082070
PAW double counting = 5752.22570852 -5690.79362778
entropy T*S EENTRO = 0.02420752
eigenvalues EBANDS = -562.54018343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40936423 eV
energy without entropy = -90.43357176 energy(sigma->0) = -90.41743341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3449016E-04 (-0.7080647E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0482886 magnetization
Broyden mixing:
rms(total) = 0.21195E-03 rms(broyden)= 0.21169E-03
rms(prec ) = 0.27296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9032
7.4440 4.4942 2.6956 2.4155 1.8704 1.1715 1.1715 1.0755 1.0755 1.1387
1.1387 1.0692 1.0692 0.9550 0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.55149930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44095441
PAW double counting = 5752.64060988 -5691.20874564
entropy T*S EENTRO = 0.02421447
eigenvalues EBANDS = -562.54175262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40939872 eV
energy without entropy = -90.43361320 energy(sigma->0) = -90.41747022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8928147E-05 (-0.6496319E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0482886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.15166887
-Hartree energ DENC = -2814.55796866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44139561
PAW double counting = 5752.76323739 -5691.33141739
entropy T*S EENTRO = 0.02421775
eigenvalues EBANDS = -562.53569243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40940765 eV
energy without entropy = -90.43362540 energy(sigma->0) = -90.41748023
--------------------------------------------------------------------------------------------------------
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 -79.7023 2 -79.6442 3 -79.6354 4 -79.6604 5 -93.1213
6 -93.0853 7 -92.9583 8 -92.7195 9 -39.6584 10 -39.6677
11 -39.5899 12 -39.6081 13 -39.5113 14 -39.5581 15 -39.7433
16 -39.6953 17 -39.6603 18 -44.1193
E-fermi : -5.7762 XC(G=0): -2.6688 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2404 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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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
13.685 -16.768 -0.028 -0.017 0.002 0.036 0.022 -0.002
-16.768 20.575 0.036 0.022 -0.002 -0.045 -0.028 0.003
-0.028 0.036 -10.248 0.024 -0.048 12.659 -0.032 0.064
-0.017 0.022 0.024 -10.260 0.067 -0.032 12.675 -0.089
0.002 -0.002 -0.048 0.067 -10.340 0.064 -0.089 12.781
0.036 -0.045 12.659 -0.032 0.064 -15.556 0.044 -0.086
0.022 -0.028 -0.032 12.675 -0.089 0.044 -15.577 0.120
-0.002 0.003 0.064 -0.089 12.781 -0.086 0.120 -15.720
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.098 0.059 -0.006 0.039 0.024 -0.003
0.582 0.140 0.091 0.056 -0.006 0.017 0.011 -0.001
0.098 0.091 2.276 -0.047 0.099 0.280 -0.032 0.066
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-0.006 -0.006 0.099 -0.137 2.458 0.066 -0.092 0.404
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0.024 0.011 -0.032 0.298 -0.092 -0.009 0.045 -0.026
-0.003 -0.001 0.066 -0.092 0.404 0.019 -0.026 0.075
------------------------ 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 -69.61743 878.89890 34.86811 47.23319 -107.31213 -597.97076
Hartree 703.34515 1339.46338 771.73528 16.86139 -56.44329 -443.94637
E(xc) -204.41852 -203.67968 -204.21292 0.09380 -0.12363 -0.22227
Local -1223.88036 -2779.80759 -1380.36758 -60.57435 157.50113 1037.09222
n-local 16.04289 15.84466 16.89380 0.11177 -0.34020 0.11737
augment 7.98832 7.08504 6.81821 -0.15854 0.30366 -0.06375
Kinetic 759.69368 732.32697 744.01240 -3.79529 6.21238 5.19140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3132085 -2.3352520 -2.7196417 -0.2280140 -0.2020862 0.1978429
in kB -5.3083475 -3.7414879 -4.3573484 -0.3653189 -0.3237779 0.3169795
external PRESSURE = -4.4690612 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.153E+03 0.577E+02 0.325E+02 -.164E+03 -.648E+02 -.748E+00 0.116E+02 0.715E+01 -.387E-05 -.801E-03 -.535E-03
-.216E+02 -.431E+02 0.126E+03 0.716E+01 0.397E+02 -.137E+03 0.144E+02 0.337E+01 0.114E+02 -.947E-03 -.263E-03 -.646E-03
0.444E+02 0.772E+02 -.145E+03 -.383E+02 -.833E+02 0.159E+03 -.601E+01 0.604E+01 -.139E+02 -.389E-03 -.168E-03 0.429E-03
0.613E+01 -.182E+03 -.225E+02 0.204E+02 0.204E+03 0.403E+02 -.264E+02 -.214E+02 -.174E+02 -.562E-03 0.292E-03 -.459E-03
0.938E+02 0.144E+03 0.346E+01 -.961E+02 -.147E+03 -.360E+01 0.237E+01 0.279E+01 0.157E+00 -.265E-03 0.259E-03 0.410E-03
-.155E+03 0.677E+02 0.275E+02 0.159E+03 -.684E+02 -.274E+02 -.376E+01 0.573E+00 0.123E-02 -.637E-03 0.131E-02 -.775E-03
0.949E+02 -.447E+02 -.137E+03 -.966E+02 0.461E+02 0.139E+03 0.161E+01 -.137E+01 -.216E+01 -.311E-03 -.109E-02 0.282E-03
-.469E+02 -.143E+03 0.418E+02 0.477E+02 0.146E+03 -.418E+02 -.979E+00 -.317E+01 0.562E-01 -.404E-03 -.160E-02 -.128E-03
0.287E+01 0.452E+02 -.221E+02 -.249E+01 -.480E+02 0.236E+02 -.382E+00 0.279E+01 -.156E+01 -.998E-04 -.157E-03 0.436E-04
0.433E+02 0.166E+02 0.272E+02 -.458E+02 -.167E+02 -.291E+02 0.247E+01 0.684E-01 0.190E+01 -.142E-03 -.451E-04 -.264E-04
-.296E+02 0.286E+02 0.349E+02 0.309E+02 -.303E+02 -.372E+02 -.126E+01 0.171E+01 0.237E+01 0.822E-04 -.129E-03 -.877E-04
-.432E+02 0.217E+01 -.285E+02 0.452E+02 -.173E+01 0.309E+02 -.200E+01 -.452E+00 -.236E+01 0.122E-03 -.438E-05 0.369E-04
0.483E+02 -.397E+01 -.161E+02 -.513E+02 0.391E+01 0.163E+02 0.308E+01 0.118E+00 -.272E+00 -.885E-04 -.387E-04 0.274E-04
-.895E+01 -.141E+02 -.468E+02 0.104E+02 0.149E+02 0.496E+02 -.143E+01 -.764E+00 -.279E+01 -.370E-04 0.150E-04 0.118E-03
0.249E+02 -.299E+02 0.179E+02 -.276E+02 0.313E+02 -.184E+02 0.275E+01 -.133E+01 0.494E+00 -.142E-03 0.964E-04 -.153E-04
-.269E+02 -.200E+02 0.311E+02 0.289E+02 0.207E+02 -.337E+02 -.195E+01 -.717E+00 0.237E+01 0.813E-04 0.757E-04 -.116E-03
-.251E+02 -.267E+02 -.243E+02 0.264E+02 0.277E+02 0.270E+02 -.126E+01 -.100E+01 -.268E+01 0.127E-04 0.804E-04 0.535E-04
0.470E+02 -.254E+02 0.841E+02 -.505E+02 0.261E+02 -.925E+02 0.322E+01 -.607E+00 0.794E+01 -.305E-03 0.657E-04 -.625E-03
-----------------------------------------------------------------------------------------------
0.162E+02 0.177E+01 0.935E+01 0.497E-13 0.355E-14 0.426E-13 -.162E+02 -.176E+01 -.936E+01 -.403E-02 -.210E-02 -.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57320 2.66378 4.86200 -0.039477 -0.003208 0.004122
5.39810 4.93729 3.69435 0.004634 -0.004305 -0.036246
3.03490 3.57452 6.91347 0.061703 -0.095785 -0.068686
3.02915 6.24506 6.31415 0.163711 -0.025684 0.429002
3.24231 2.40743 5.78159 -0.015618 0.027416 0.019481
5.86830 3.49229 4.29875 0.054943 -0.118771 0.046081
2.52162 5.06945 7.36204 -0.046250 0.053485 0.094059
5.65412 6.56479 3.65242 -0.116051 -0.017966 0.085612
3.41686 1.11871 6.49734 0.000200 -0.028277 -0.001432
2.05747 2.38208 4.87243 0.029098 -0.000593 0.013002
6.46418 2.69170 3.19470 -0.010927 0.005347 0.054086
6.82822 3.71194 5.42126 0.001211 -0.006838 -0.031206
1.02989 5.01664 7.47995 0.097540 0.053862 -0.068156
3.17580 5.41777 8.64794 -0.023217 -0.019182 -0.017201
4.32572 7.20176 3.42302 0.011262 0.075768 0.017097
6.57083 6.90028 2.53564 0.071225 0.036308 -0.146635
6.25932 7.04114 4.92730 -0.014522 0.021873 0.050868
2.65089 6.28856 5.43224 -0.229466 0.046548 -0.443847
-----------------------------------------------------------------------------------
total drift: -0.005083 0.007470 -0.012817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4094076524 eV
energy without entropy= -90.4336253983 energy(sigma->0) = -90.41748023
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.220
2 1.234 2.977 0.005 4.216
3 1.235 2.978 0.005 4.218
4 1.245 2.951 0.011 4.206
5 0.669 0.956 0.311 1.937
6 0.669 0.959 0.312 1.941
7 0.674 0.959 0.300 1.933
8 0.688 0.981 0.204 1.874
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 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.849
User time (sec): 157.998
System time (sec): 0.852
Elapsed time (sec): 159.213
Maximum memory used (kb): 889544.
Average memory used (kb): N/A
Minor page faults: 173571
Major page faults: 0
Voluntary context switches: 2948