iterations/neb0_image02_iter251_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:13:17
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 0.458 0.265 0.490- 6 1.64 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.700- 5 1.64 7 1.65
4 0.259 0.609 0.606- 18 0.97 7 1.65
5 0.327 0.240 0.585- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.244 0.503 0.732- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.561 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.240 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.487 0.748- 7 1.48
14 0.311 0.554 0.854- 7 1.49
15 0.436 0.720 0.311- 8 1.49
16 0.673 0.681 0.262- 8 1.49
17 0.600 0.708 0.491- 8 1.50
18 0.341 0.660 0.595- 4 0.97
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)
0.458238570 0.264705600 0.490078580
0.531677020 0.491960340 0.366175030
0.311969540 0.355719910 0.699906980
0.258911990 0.608810990 0.606316600
0.326839470 0.239890510 0.584653860
0.583670740 0.349189020 0.427855060
0.244025490 0.502785760 0.731856630
0.561128740 0.653970480 0.356727900
0.344598520 0.110078390 0.654388150
0.205767480 0.239528030 0.497524430
0.641981580 0.268311220 0.317771450
0.682271690 0.377423050 0.535991020
0.097440450 0.486751540 0.748232570
0.311326570 0.554258890 0.854204160
0.436114170 0.720407180 0.310989310
0.673190600 0.681191250 0.262065550
0.600410710 0.707883110 0.491335970
0.340522980 0.659652840 0.594984670
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)
0.45823857 0.26470560 0.49007858
0.53167702 0.49196034 0.36617503
0.31196954 0.35571991 0.69990698
0.25891199 0.60881099 0.60631660
0.32683947 0.23989051 0.58465386
0.58367074 0.34918902 0.42785506
0.24402549 0.50278576 0.73185663
0.56112874 0.65397048 0.35672790
0.34459852 0.11007839 0.65438815
0.20576748 0.23952803 0.49752443
0.64198158 0.26831122 0.31777145
0.68227169 0.37742305 0.53599102
0.09744045 0.48675154 0.74823257
0.31132657 0.55425889 0.85420416
0.43611417 0.72040718 0.31098931
0.67319060 0.68119125 0.26206555
0.60041071 0.70788311 0.49133597
0.34052298 0.65965284 0.59498467
position of ions in cartesian coordinates (Angst):
4.58238570 2.64705600 4.90078580
5.31677020 4.91960340 3.66175030
3.11969540 3.55719910 6.99906980
2.58911990 6.08810990 6.06316600
3.26839470 2.39890510 5.84653860
5.83670740 3.49189020 4.27855060
2.44025490 5.02785760 7.31856630
5.61128740 6.53970480 3.56727900
3.44598520 1.10078390 6.54388150
2.05767480 2.39528030 4.97524430
6.41981580 2.68311220 3.17771450
6.82271690 3.77423050 5.35991020
0.97440450 4.86751540 7.48232570
3.11326570 5.54258890 8.54204160
4.36114170 7.20407180 3.10989310
6.73190600 6.81191250 2.62065550
6.00410710 7.07883110 4.91335970
3.40522980 6.59652840 5.94984670
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663155E+03 (-0.1429808E+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 = 837.95028985
-Hartree energ DENC = -2632.27292200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82153643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00382731
eigenvalues EBANDS = -271.90438905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.31550591 eV
energy without entropy = 366.31933322 energy(sigma->0) = 366.31678168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3660384E+03 (-0.3553943E+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 = 837.95028985
-Hartree energ DENC = -2632.27292200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82153643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370726
eigenvalues EBANDS = -637.95031613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27711339 eV
energy without entropy = 0.27340613 energy(sigma->0) = 0.27587764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9590971E+02 (-0.9558070E+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 = 837.95028985
-Hartree energ DENC = -2632.27292200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82153643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02238379
eigenvalues EBANDS = -733.87869892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63259286 eV
energy without entropy = -95.65497665 energy(sigma->0) = -95.64005413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4618799E+01 (-0.4608522E+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 = 837.95028985
-Hartree energ DENC = -2632.27292200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82153643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02778771
eigenvalues EBANDS = -738.50290146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25139149 eV
energy without entropy = -100.27917920 energy(sigma->0) = -100.26065406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9228623E-01 (-0.9225719E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6723057 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2632.27292200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82153643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02749312
eigenvalues EBANDS = -738.59489311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34367772 eV
energy without entropy = -100.37117084 energy(sigma->0) = -100.35284209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8666707E+01 (-0.3099037E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1093962 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2735.51308150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60594154
PAW double counting = 3106.74306492 -3045.16051224
entropy T*S EENTRO = 0.02321362
eigenvalues EBANDS = -631.96103836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67697098 eV
energy without entropy = -91.70018461 energy(sigma->0) = -91.68470886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8225703E+00 (-0.1811987E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0218601 magnetization
Broyden mixing:
rms(total) = 0.48462E+00 rms(broyden)= 0.48455E+00
rms(prec ) = 0.59067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1410 1.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2761.73896708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70433617
PAW double counting = 4740.09003752 -4678.61755005
entropy T*S EENTRO = 0.02155877
eigenvalues EBANDS = -606.89925700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85440064 eV
energy without entropy = -90.87595940 energy(sigma->0) = -90.86158689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3803556E+00 (-0.5543976E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0450345 magnetization
Broyden mixing:
rms(total) = 0.16950E+00 rms(broyden)= 0.16948E+00
rms(prec ) = 0.22960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2008 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2776.55865466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93930154
PAW double counting = 5450.41920834 -5388.94762068
entropy T*S EENTRO = 0.02116260
eigenvalues EBANDS = -592.93288320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47404501 eV
energy without entropy = -90.49520761 energy(sigma->0) = -90.48109921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8474048E-01 (-0.1347744E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0484581 magnetization
Broyden mixing:
rms(total) = 0.42686E-01 rms(broyden)= 0.42663E-01
rms(prec ) = 0.84055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.4088 1.1055 1.1055 1.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2792.49580617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97672560
PAW double counting = 5762.40536405 -5700.98919000
entropy T*S EENTRO = 0.02088367
eigenvalues EBANDS = -577.89272272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38930453 eV
energy without entropy = -90.41018820 energy(sigma->0) = -90.39626575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4474718E-02 (-0.4857036E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0377147 magnetization
Broyden mixing:
rms(total) = 0.32774E-01 rms(broyden)= 0.32759E-01
rms(prec ) = 0.54169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.2534 2.2534 0.9182 1.1224 1.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2801.29961268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35544938
PAW double counting = 5802.75695266 -5741.35578341
entropy T*S EENTRO = 0.02055597
eigenvalues EBANDS = -569.44783278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38482981 eV
energy without entropy = -90.40538578 energy(sigma->0) = -90.39168180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3760276E-02 (-0.7698438E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0408675 magnetization
Broyden mixing:
rms(total) = 0.11771E-01 rms(broyden)= 0.11769E-01
rms(prec ) = 0.30790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6549 2.0579 1.0730 1.0730 1.2022 1.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2801.72654113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27743501
PAW double counting = 5745.56429767 -5684.12846760
entropy T*S EENTRO = 0.02035783
eigenvalues EBANDS = -568.98111291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38859009 eV
energy without entropy = -90.40894792 energy(sigma->0) = -90.39537603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3075255E-02 (-0.6637001E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0446667 magnetization
Broyden mixing:
rms(total) = 0.13571E-01 rms(broyden)= 0.13563E-01
rms(prec ) = 0.23772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.6380 2.6380 0.9783 1.1456 1.1456 1.0292 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2804.14811171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35114733
PAW double counting = 5746.10025997 -5684.65285077
entropy T*S EENTRO = 0.02003367
eigenvalues EBANDS = -566.64758487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39166534 eV
energy without entropy = -90.41169901 energy(sigma->0) = -90.39834323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2560586E-02 (-0.1962439E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0424565 magnetization
Broyden mixing:
rms(total) = 0.80671E-02 rms(broyden)= 0.80649E-02
rms(prec ) = 0.14930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
3.3217 2.5261 2.0224 0.9324 1.0809 1.0809 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2805.18747960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35047270
PAW double counting = 5731.24763484 -5669.79858047
entropy T*S EENTRO = 0.02002513
eigenvalues EBANDS = -565.61173957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39422593 eV
energy without entropy = -90.41425106 energy(sigma->0) = -90.40090097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3065049E-02 (-0.1299005E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0411726 magnetization
Broyden mixing:
rms(total) = 0.70377E-02 rms(broyden)= 0.70355E-02
rms(prec ) = 0.10255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
4.2434 2.4339 2.4339 1.1609 1.1609 1.0711 0.8971 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2806.65725870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39156817
PAW double counting = 5742.34991457 -5680.90087660
entropy T*S EENTRO = 0.01989262
eigenvalues EBANDS = -564.18597208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39729098 eV
energy without entropy = -90.41718360 energy(sigma->0) = -90.40392185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1774769E-02 (-0.3021376E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0404499 magnetization
Broyden mixing:
rms(total) = 0.53172E-02 rms(broyden)= 0.53165E-02
rms(prec ) = 0.75675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
5.1737 2.6590 2.4014 1.4890 1.0563 1.0563 1.0854 1.0854 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.14269881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40306478
PAW double counting = 5744.06100389 -5682.61390628
entropy T*S EENTRO = 0.01980739
eigenvalues EBANDS = -563.71177776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39906575 eV
energy without entropy = -90.41887314 energy(sigma->0) = -90.40566821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1443044E-02 (-0.1011324E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0427302 magnetization
Broyden mixing:
rms(total) = 0.38496E-02 rms(broyden)= 0.38440E-02
rms(prec ) = 0.52545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
5.9380 2.8089 2.5439 1.7865 1.0236 1.0236 1.1309 1.1309 0.9642 0.9642
0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.01510592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38410324
PAW double counting = 5737.02861124 -5675.57695941
entropy T*S EENTRO = 0.01978304
eigenvalues EBANDS = -563.82638203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40050879 eV
energy without entropy = -90.42029183 energy(sigma->0) = -90.40710314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5908256E-03 (-0.1222570E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0425144 magnetization
Broyden mixing:
rms(total) = 0.27851E-02 rms(broyden)= 0.27850E-02
rms(prec ) = 0.34985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8203
6.1649 2.9002 2.3765 2.1018 1.0554 1.0554 1.1730 1.1730 0.9963 0.9963
0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.07887997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38469680
PAW double counting = 5739.14007775 -5677.68969517
entropy T*S EENTRO = 0.01981339
eigenvalues EBANDS = -563.76255345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40109961 eV
energy without entropy = -90.42091300 energy(sigma->0) = -90.40770408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3127441E-03 (-0.1115207E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0422143 magnetization
Broyden mixing:
rms(total) = 0.81144E-03 rms(broyden)= 0.80905E-03
rms(prec ) = 0.11920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9466
7.1236 3.5327 2.4952 2.2953 1.5772 1.0703 1.0703 1.1711 1.1711 1.0026
1.0026 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.04532370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38192924
PAW double counting = 5740.43361040 -5678.98308497
entropy T*S EENTRO = 0.01980311
eigenvalues EBANDS = -563.79378748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40141236 eV
energy without entropy = -90.42121547 energy(sigma->0) = -90.40801340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1756766E-03 (-0.2843575E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0419170 magnetization
Broyden mixing:
rms(total) = 0.56390E-03 rms(broyden)= 0.56322E-03
rms(prec ) = 0.74872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.2625 3.9248 2.6323 2.2397 1.7041 1.0648 1.0648 1.1072 1.1072 1.0853
1.0853 0.9471 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.07867143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38424569
PAW double counting = 5742.66288969 -5681.21296283
entropy T*S EENTRO = 0.01978922
eigenvalues EBANDS = -563.76231941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40158804 eV
energy without entropy = -90.42137725 energy(sigma->0) = -90.40818444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3462117E-04 (-0.3886036E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0418827 magnetization
Broyden mixing:
rms(total) = 0.56584E-03 rms(broyden)= 0.56579E-03
rms(prec ) = 0.71410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.4641 4.1959 2.4802 2.4802 1.7702 1.7702 1.0793 1.0793 1.2097 1.2097
1.0700 1.0700 0.9378 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.07178459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38393376
PAW double counting = 5742.36385772 -5680.91383518
entropy T*S EENTRO = 0.01980130
eigenvalues EBANDS = -563.76903671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40162266 eV
energy without entropy = -90.42142395 energy(sigma->0) = -90.40822309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4745385E-04 (-0.1040545E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0419536 magnetization
Broyden mixing:
rms(total) = 0.34810E-03 rms(broyden)= 0.34789E-03
rms(prec ) = 0.44800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
7.6144 4.4974 2.8237 2.8237 2.0341 1.6327 1.0705 1.0705 1.0774 1.0774
1.0816 1.0816 0.9062 0.8731 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.04703602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38289649
PAW double counting = 5740.80633360 -5679.35604521
entropy T*S EENTRO = 0.01981325
eigenvalues EBANDS = -563.79307327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40167011 eV
energy without entropy = -90.42148336 energy(sigma->0) = -90.40827453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4791321E-05 (-0.3640530E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0419536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.95028985
-Hartree energ DENC = -2807.04927807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38310761
PAW double counting = 5740.90433336 -5679.45403599
entropy T*S EENTRO = 0.01980205
eigenvalues EBANDS = -563.79104491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40167490 eV
energy without entropy = -90.42147695 energy(sigma->0) = -90.40827558
--------------------------------------------------------------------------------------------------------
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 -79.7164 2 -79.7129 3 -79.6119 4 -79.6614 5 -93.0863
6 -93.1245 7 -92.9547 8 -92.8699 9 -39.6501 10 -39.6010
11 -39.6575 12 -39.6504 13 -39.5679 14 -39.6191 15 -39.8545
16 -39.8066 17 -39.8345 18 -44.0259
E-fermi : -5.8059 XC(G=0): -2.6747 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2210 2.00000
2 -24.0323 2.00000
3 -23.6806 2.00000
4 -23.3491 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.771 20.579 0.038 0.020 -0.003 -0.048 -0.025 0.004
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0.002 -0.003 -0.047 0.070 -10.337 0.063 -0.093 12.778
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.065 -0.096 0.398 0.019 -0.027 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 -5.43552 844.02018 -0.63645 11.00620 -168.67140 -604.21154
Hartree 737.50081 1295.90610 773.65598 -26.44352 -97.34466 -427.62098
E(xc) -204.18599 -203.57883 -204.36850 0.18665 -0.18734 -0.33667
Local -1308.89430 -2696.91459 -1365.03646 27.77371 257.21782 1016.52854
n-local 16.90290 16.63468 16.20409 0.23210 -0.27275 -0.30630
augment 7.04365 6.64147 8.04574 -0.73057 0.42547 0.60399
Kinetic 746.50219 727.01699 761.70578 -12.10257 8.66856 15.21604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0332006 -2.7409467 -2.8967571 -0.0779978 -0.1642968 -0.1269252
in kB -4.8597252 -4.3914827 -4.6411186 -0.1249664 -0.2632326 -0.2033567
external PRESSURE = -4.6307755 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.154E+03 0.532E+02 0.376E+02 -.166E+03 -.597E+02 -.944E+00 0.121E+02 0.639E+01 -.484E-04 -.484E-03 0.587E-03
-.124E+02 -.429E+02 0.124E+03 -.370E+01 0.389E+02 -.135E+03 0.161E+02 0.404E+01 0.105E+02 0.498E-03 0.465E-03 -.246E-03
0.170E+02 0.716E+02 -.163E+03 -.697E+01 -.769E+02 0.179E+03 -.100E+02 0.549E+01 -.167E+02 0.578E-04 -.662E-03 0.861E-03
0.107E+03 -.148E+03 0.515E+02 -.139E+03 0.148E+03 -.714E+02 0.321E+02 0.131E+00 0.199E+02 -.544E-03 0.874E-03 -.891E-04
0.919E+02 0.146E+03 0.400E+00 -.947E+02 -.148E+03 -.481E+00 0.270E+01 0.254E+01 0.230E-01 -.124E-02 -.101E-03 0.163E-02
-.155E+03 0.642E+02 0.310E+02 0.159E+03 -.649E+02 -.309E+02 -.389E+01 0.627E+00 -.323E-01 0.145E-02 0.512E-04 -.127E-03
0.851E+02 -.473E+02 -.140E+03 -.868E+02 0.492E+02 0.143E+03 0.171E+01 -.196E+01 -.217E+01 0.183E-03 -.158E-03 -.375E-03
-.474E+02 -.141E+03 0.450E+02 0.480E+02 0.144E+03 -.452E+02 -.531E+00 -.313E+01 0.252E+00 0.809E-04 0.812E-03 -.448E-04
0.248E+01 0.457E+02 -.219E+02 -.208E+01 -.485E+02 0.234E+02 -.378E+00 0.279E+01 -.151E+01 -.889E-04 -.109E-03 0.129E-03
0.439E+02 0.172E+02 0.261E+02 -.464E+02 -.172E+02 -.280E+02 0.255E+01 0.895E-02 0.184E+01 -.127E-03 -.678E-04 0.107E-03
-.293E+02 0.288E+02 0.351E+02 0.305E+02 -.305E+02 -.374E+02 -.125E+01 0.174E+01 0.238E+01 0.125E-03 -.120E-03 -.690E-04
-.438E+02 0.185E+00 -.274E+02 0.459E+02 0.374E+00 0.297E+02 -.208E+01 -.585E+00 -.228E+01 0.164E-03 -.294E-04 0.103E-03
0.486E+02 -.309E+00 -.183E+02 -.518E+02 -.510E-01 0.186E+02 0.317E+01 0.328E+00 -.345E+00 -.681E-04 -.181E-04 0.126E-04
-.960E+01 -.196E+02 -.447E+02 0.110E+02 0.206E+02 0.473E+02 -.142E+01 -.108E+01 -.261E+01 0.255E-04 0.359E-04 0.524E-04
0.235E+02 -.292E+02 0.215E+02 -.262E+02 0.306E+02 -.225E+02 0.266E+01 -.139E+01 0.980E+00 -.842E-05 0.117E-03 -.619E-05
-.311E+02 -.185E+02 0.274E+02 0.334E+02 0.191E+02 -.294E+02 -.235E+01 -.571E+00 0.197E+01 0.172E-04 0.912E-04 -.378E-04
-.205E+02 -.281E+02 -.250E+02 0.212E+02 0.292E+02 0.277E+02 -.843E+00 -.110E+01 -.268E+01 -.601E-05 0.121E-03 0.661E-04
-.646E+02 -.675E+02 0.801E+01 0.716E+02 0.720E+02 -.916E+01 -.693E+01 -.452E+01 0.118E+01 -.458E-03 -.145E-03 0.978E-04
-----------------------------------------------------------------------------------------------
-.303E+02 -.155E+02 -.171E+02 0.000E+00 -.568E-13 -.355E-14 0.303E+02 0.154E+02 0.171E+02 0.745E-05 0.673E-03 0.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58239 2.64706 4.90079 0.014931 -0.010218 -0.023707
5.31677 4.91960 3.66175 -0.003825 0.095679 -0.036136
3.11970 3.55720 6.99907 0.010269 0.136388 0.024509
2.58912 6.08811 6.06317 -0.052953 0.065415 -0.079601
3.26839 2.39891 5.84654 -0.060261 -0.011756 -0.056417
5.83671 3.49189 4.27855 0.004205 -0.059903 0.042716
2.44025 5.02786 7.31857 -0.030749 -0.078962 0.038069
5.61129 6.53970 3.56728 0.077906 -0.037666 0.047791
3.44599 1.10078 6.54388 0.020767 -0.037959 0.007141
2.05767 2.39528 4.97524 0.027429 -0.007062 0.002192
6.41982 2.68311 3.17771 0.003249 -0.013402 0.013346
6.82272 3.77423 5.35991 0.032520 -0.025295 0.018194
0.97440 4.86752 7.48233 -0.017930 -0.031549 0.032066
3.11327 5.54259 8.54204 0.009869 -0.008049 0.012573
4.36114 7.20407 3.10989 -0.008024 0.032550 -0.013713
6.73191 6.81191 2.62066 -0.036746 0.011339 -0.027128
6.00411 7.07883 4.91336 -0.080111 -0.039332 -0.032922
3.40523 6.59653 5.94985 0.089453 0.019782 0.031026
-----------------------------------------------------------------------------------
total drift: 0.003592 -0.002221 -0.005551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4016749019 eV
energy without entropy= -90.4214769498 energy(sigma->0) = -90.40827558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.221
2 1.235 2.973 0.005 4.213
3 1.238 2.970 0.005 4.212
4 1.245 2.949 0.010 4.204
5 0.671 0.958 0.310 1.939
6 0.670 0.960 0.312 1.942
7 0.675 0.962 0.299 1.937
8 0.687 0.978 0.203 1.868
9 0.153 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 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.528
User time (sec): 157.740
System time (sec): 0.788
Elapsed time (sec): 158.611
Maximum memory used (kb): 888160.
Average memory used (kb): N/A
Minor page faults: 158027
Major page faults: 0
Voluntary context switches: 2637