iterations/neb0_image02_iter243_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 07:50:44
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 0.459 0.263 0.491- 6 1.64 5 1.64
2 0.531 0.492 0.366- 6 1.64 8 1.65
3 0.313 0.356 0.701- 5 1.65 7 1.65
4 0.260 0.609 0.605- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.503 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.561 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.109 0.655- 5 1.49
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.378 0.536- 6 1.49
13 0.098 0.487 0.747- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.599 0.707 0.491- 8 1.50
18 0.341 0.662 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)
0.458705770 0.263485430 0.490787470
0.530548240 0.491898630 0.366389360
0.312520520 0.355847140 0.700520400
0.260170260 0.608693260 0.605294850
0.326766130 0.239351300 0.585142250
0.583537100 0.348944390 0.428041180
0.244638650 0.503163120 0.731359370
0.560608450 0.653579940 0.356808870
0.344192190 0.109231980 0.655378970
0.206211140 0.239813590 0.497138910
0.642153160 0.268093170 0.317739880
0.682978700 0.377671240 0.535831260
0.097717910 0.487206160 0.747255660
0.311562880 0.554299940 0.854400710
0.435925860 0.720942320 0.310698930
0.672485450 0.680648820 0.262202600
0.598798120 0.707293430 0.491353350
0.340565750 0.662354230 0.594713930
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)
0.45870577 0.26348543 0.49078747
0.53054824 0.49189863 0.36638936
0.31252052 0.35584714 0.70052040
0.26017026 0.60869326 0.60529485
0.32676613 0.23935130 0.58514225
0.58353710 0.34894439 0.42804118
0.24463865 0.50316312 0.73135937
0.56060845 0.65357994 0.35680887
0.34419219 0.10923198 0.65537897
0.20621114 0.23981359 0.49713891
0.64215316 0.26809317 0.31773988
0.68297870 0.37767124 0.53583126
0.09771791 0.48720616 0.74725566
0.31156288 0.55429994 0.85440071
0.43592586 0.72094232 0.31069893
0.67248545 0.68064882 0.26220260
0.59879812 0.70729343 0.49135335
0.34056575 0.66235423 0.59471393
position of ions in cartesian coordinates (Angst):
4.58705770 2.63485430 4.90787470
5.30548240 4.91898630 3.66389360
3.12520520 3.55847140 7.00520400
2.60170260 6.08693260 6.05294850
3.26766130 2.39351300 5.85142250
5.83537100 3.48944390 4.28041180
2.44638650 5.03163120 7.31359370
5.60608450 6.53579940 3.56808870
3.44192190 1.09231980 6.55378970
2.06211140 2.39813590 4.97138910
6.42153160 2.68093170 3.17739880
6.82978700 3.77671240 5.35831260
0.97717910 4.87206160 7.47255660
3.11562880 5.54299940 8.54400710
4.35925860 7.20942320 3.10698930
6.72485450 6.80648820 2.62202600
5.98798120 7.07293430 4.91353350
3.40565750 6.62354230 5.94713930
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4063 (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) : 0.3657684E+03 (-0.1429327E+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 = 835.65422120
-Hartree energ DENC = -2631.00613659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77458391
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00190286
eigenvalues EBANDS = -271.37715623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.76842742 eV
energy without entropy = 365.77033028 energy(sigma->0) = 365.76906171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3655174E+03 (-0.3549652E+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 = 835.65422120
-Hartree energ DENC = -2631.00613659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77458391
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00380179
eigenvalues EBANDS = -636.90027827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.25101003 eV
energy without entropy = 0.24720824 energy(sigma->0) = 0.24974276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9591714E+02 (-0.9558883E+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 = 835.65422120
-Hartree energ DENC = -2631.00613659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77458391
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02235954
eigenvalues EBANDS = -732.83598029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66613424 eV
energy without entropy = -95.68849378 energy(sigma->0) = -95.67358742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4544613E+01 (-0.4534114E+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 = 835.65422120
-Hartree energ DENC = -2631.00613659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77458391
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02771865
eigenvalues EBANDS = -737.38595270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21074754 eV
energy without entropy = -100.23846619 energy(sigma->0) = -100.21998709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9050528E-01 (-0.9047677E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6701154 magnetization
Broyden mixing:
rms(total) = 0.22160E+01 rms(broyden)= 0.22150E+01
rms(prec ) = 0.27280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2631.00613659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77458391
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02740179
eigenvalues EBANDS = -737.47614112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30125281 eV
energy without entropy = -100.32865461 energy(sigma->0) = -100.31038675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8634515E+01 (-0.3100244E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1061523 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2734.03775715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54577589
PAW double counting = 3096.92373327 -3035.33379840
entropy T*S EENTRO = 0.02379314
eigenvalues EBANDS = -631.07785682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66673768 eV
energy without entropy = -91.69053082 energy(sigma->0) = -91.67466873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8135238E+00 (-0.1804263E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0193045 magnetization
Broyden mixing:
rms(total) = 0.48431E+00 rms(broyden)= 0.48425E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
1.1426 1.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2759.95408265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62258894
PAW double counting = 4710.79346042 -4649.30792596
entropy T*S EENTRO = 0.02230566
eigenvalues EBANDS = -606.31893268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85321389 eV
energy without entropy = -90.87551954 energy(sigma->0) = -90.86064911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3799323E+00 (-0.5569537E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0427898 magnetization
Broyden mixing:
rms(total) = 0.16919E+00 rms(broyden)= 0.16917E+00
rms(prec ) = 0.22949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1990 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2774.71352300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85409091
PAW double counting = 5414.48071249 -5352.99406137
entropy T*S EENTRO = 0.02204003
eigenvalues EBANDS = -592.41191307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47328162 eV
energy without entropy = -90.49532165 energy(sigma->0) = -90.48062830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8482579E-01 (-0.1343623E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0459925 magnetization
Broyden mixing:
rms(total) = 0.42809E-01 rms(broyden)= 0.42786E-01
rms(prec ) = 0.84283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.4062 1.1044 1.1044 1.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2790.65380758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89086455
PAW double counting = 5722.12492520 -5660.69384733
entropy T*S EENTRO = 0.02185734
eigenvalues EBANDS = -577.36782040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38845584 eV
energy without entropy = -90.41031318 energy(sigma->0) = -90.39574162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4677298E-02 (-0.4853811E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0352738 magnetization
Broyden mixing:
rms(total) = 0.32870E-01 rms(broyden)= 0.32855E-01
rms(prec ) = 0.54429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
2.2415 2.2415 0.9164 1.1191 1.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2799.40563674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26804363
PAW double counting = 5762.04032627 -5700.62417059
entropy T*S EENTRO = 0.02160467
eigenvalues EBANDS = -568.97331816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38377854 eV
energy without entropy = -90.40538321 energy(sigma->0) = -90.39098010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3678393E-02 (-0.7526967E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0383497 magnetization
Broyden mixing:
rms(total) = 0.11890E-01 rms(broyden)= 0.11887E-01
rms(prec ) = 0.31159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.6506 2.0634 1.0669 1.0669 1.1939 1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2799.85448000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19222434
PAW double counting = 5705.83302289 -5644.38286109
entropy T*S EENTRO = 0.02150839
eigenvalues EBANDS = -568.48624385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38745693 eV
energy without entropy = -90.40896532 energy(sigma->0) = -90.39462639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3018516E-02 (-0.6477185E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0420355 magnetization
Broyden mixing:
rms(total) = 0.13234E-01 rms(broyden)= 0.13225E-01
rms(prec ) = 0.23689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.6423 2.6423 0.9801 1.1461 1.1461 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2802.28643204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26623752
PAW double counting = 5706.01742506 -5644.55575660
entropy T*S EENTRO = 0.02122956
eigenvalues EBANDS = -566.14255135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39047545 eV
energy without entropy = -90.41170501 energy(sigma->0) = -90.39755197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2694573E-02 (-0.1817129E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0400919 magnetization
Broyden mixing:
rms(total) = 0.81511E-02 rms(broyden)= 0.81490E-02
rms(prec ) = 0.14994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6385
3.3510 2.5322 2.0308 0.9295 1.0773 1.0773 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2803.35330869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26470193
PAW double counting = 5690.14655984 -5628.68237701
entropy T*S EENTRO = 0.02121740
eigenvalues EBANDS = -565.07933589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39317002 eV
energy without entropy = -90.41438742 energy(sigma->0) = -90.40024249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3050152E-02 (-0.1270988E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0387778 magnetization
Broyden mixing:
rms(total) = 0.68046E-02 rms(broyden)= 0.68024E-02
rms(prec ) = 0.10043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
4.2016 2.4474 2.4474 1.1579 1.1579 1.0595 0.8876 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2804.83058880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30672191
PAW double counting = 5701.89259634 -5640.42853676
entropy T*S EENTRO = 0.02110681
eigenvalues EBANDS = -563.64689206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39622017 eV
energy without entropy = -90.41732698 energy(sigma->0) = -90.40325577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1855346E-02 (-0.3281231E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0380491 magnetization
Broyden mixing:
rms(total) = 0.49812E-02 rms(broyden)= 0.49804E-02
rms(prec ) = 0.71921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
5.1771 2.6652 2.4175 1.5066 1.0518 1.0518 1.0766 1.0766 0.9442 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.32591738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31838502
PAW double counting = 5703.50159635 -5642.03951727
entropy T*S EENTRO = 0.02102999
eigenvalues EBANDS = -563.16302463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39807552 eV
energy without entropy = -90.41910551 energy(sigma->0) = -90.40508552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1415150E-02 (-0.9339638E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0402884 magnetization
Broyden mixing:
rms(total) = 0.38819E-02 rms(broyden)= 0.38767E-02
rms(prec ) = 0.52918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
5.8618 2.7830 2.5599 1.7502 1.0182 1.0182 1.1271 1.1271 0.9782 0.9782
0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.18387139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29865733
PAW double counting = 5696.33215403 -5634.86552412
entropy T*S EENTRO = 0.02102055
eigenvalues EBANDS = -563.29129945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39949067 eV
energy without entropy = -90.42051122 energy(sigma->0) = -90.40649752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5776618E-03 (-0.1332843E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0399459 magnetization
Broyden mixing:
rms(total) = 0.24184E-02 rms(broyden)= 0.24181E-02
rms(prec ) = 0.30753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
6.0871 2.8409 2.3385 2.0156 1.0426 1.0426 1.1523 1.1523 1.0159 1.0159
0.8924 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.26141913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30022308
PAW double counting = 5698.69891305 -5637.23378675
entropy T*S EENTRO = 0.02105052
eigenvalues EBANDS = -563.21442149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40006833 eV
energy without entropy = -90.42111885 energy(sigma->0) = -90.40708517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2643838E-03 (-0.7932193E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0396931 magnetization
Broyden mixing:
rms(total) = 0.71070E-03 rms(broyden)= 0.70892E-03
rms(prec ) = 0.11679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.0596 3.4948 2.5262 2.2604 1.0598 1.0598 1.4368 1.1513 1.1513 1.0408
1.0408 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.22571397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29761449
PAW double counting = 5699.53216928 -5638.06689259
entropy T*S EENTRO = 0.02103226
eigenvalues EBANDS = -563.24791457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40033271 eV
energy without entropy = -90.42136497 energy(sigma->0) = -90.40734347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2250507E-03 (-0.3164666E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0394575 magnetization
Broyden mixing:
rms(total) = 0.52477E-03 rms(broyden)= 0.52412E-03
rms(prec ) = 0.72729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
7.2255 3.9191 2.6019 2.2234 1.6429 1.0581 1.0581 1.0893 1.0893 1.1052
1.1052 0.9584 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.25231951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29898372
PAW double counting = 5701.61178681 -5640.14691532
entropy T*S EENTRO = 0.02101855
eigenvalues EBANDS = -563.22248441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40055776 eV
energy without entropy = -90.42157632 energy(sigma->0) = -90.40756395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4184511E-04 (-0.3223287E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0394335 magnetization
Broyden mixing:
rms(total) = 0.48289E-03 rms(broyden)= 0.48285E-03
rms(prec ) = 0.62782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
7.4853 4.1370 2.5599 2.5599 1.8026 1.0720 1.0720 1.4814 1.1971 1.1971
1.1063 1.1063 0.9338 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.24501392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29869576
PAW double counting = 5701.33927970 -5639.87433187
entropy T*S EENTRO = 0.02102977
eigenvalues EBANDS = -563.22963144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40059961 eV
energy without entropy = -90.42162938 energy(sigma->0) = -90.40760953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5320428E-04 (-0.1133696E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0394796 magnetization
Broyden mixing:
rms(total) = 0.31872E-03 rms(broyden)= 0.31848E-03
rms(prec ) = 0.41308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.6698 4.5004 2.7969 2.7969 2.0632 1.5718 1.0609 1.0609 1.0634 1.0634
1.0981 1.0981 0.8857 0.8857 0.9165 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.22397059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29795114
PAW double counting = 5700.15593472 -5638.69076131
entropy T*S EENTRO = 0.02104143
eigenvalues EBANDS = -563.25022058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40065281 eV
energy without entropy = -90.42169424 energy(sigma->0) = -90.40766662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4783320E-05 (-0.3065649E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0394796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.65422120
-Hartree energ DENC = -2805.22653110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29813360
PAW double counting = 5700.16318398 -5638.69800286
entropy T*S EENTRO = 0.02103096
eigenvalues EBANDS = -563.24784458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40065760 eV
energy without entropy = -90.42168856 energy(sigma->0) = -90.40766792
--------------------------------------------------------------------------------------------------------
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 -79.7190 2 -79.7076 3 -79.5995 4 -79.6522 5 -93.1178
6 -93.1505 7 -92.9523 8 -92.8527 9 -39.6640 10 -39.6333
11 -39.6556 12 -39.6459 13 -39.5376 14 -39.5943 15 -39.8181
16 -39.8124 17 -39.8428 18 -43.9670
E-fermi : -5.8138 XC(G=0): -2.6757 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -24.0085 2.00000
3 -23.6634 2.00000
4 -23.3349 2.00000
5 -14.1044 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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--------------------------------------------------------------------------------------------------------
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 20.580 0.039 0.019 -0.004 -0.049 -0.025 0.005
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-0.015 0.019 0.026 -10.268 0.069 -0.035 12.686 -0.093
0.003 -0.004 -0.047 0.069 -10.338 0.063 -0.093 12.779
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0.019 -0.025 -0.035 12.686 -0.093 0.047 -15.592 0.125
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.065 -0.095 0.396 0.018 -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 -13.24069 849.37630 -0.48346 10.80084 -170.05878 -602.30275
Hartree 732.35327 1298.73369 774.14888 -27.45108 -98.16141 -427.13209
E(xc) -204.08992 -203.46252 -204.26521 0.19087 -0.18886 -0.33129
Local -1296.70892 -2704.36794 -1365.64044 29.28124 259.43738 1014.51889
n-local 16.78200 16.60085 16.16748 0.25161 -0.31071 -0.30435
augment 7.09439 6.58866 8.03980 -0.75186 0.43034 0.58030
Kinetic 746.80416 725.73582 761.21005 -12.43957 8.83785 14.86525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4726475 -3.2620872 -3.2898515 -0.1179622 -0.0141845 -0.1060444
in kB -5.5637970 -5.2264421 -5.2709255 -0.1889964 -0.0227261 -0.1699020
external PRESSURE = -5.3537216 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.155E+03 0.524E+02 0.391E+02 -.167E+03 -.586E+02 -.116E+01 0.124E+02 0.622E+01 0.628E-04 -.275E-03 0.569E-03
-.114E+02 -.415E+02 0.124E+03 -.500E+01 0.373E+02 -.134E+03 0.164E+02 0.415E+01 0.104E+02 0.521E-03 0.319E-03 -.403E-04
0.166E+02 0.716E+02 -.163E+03 -.637E+01 -.771E+02 0.180E+03 -.102E+02 0.551E+01 -.168E+02 0.138E-03 -.643E-03 0.819E-03
0.106E+03 -.147E+03 0.518E+02 -.137E+03 0.146E+03 -.723E+02 0.313E+02 0.126E+01 0.203E+02 -.596E-03 0.759E-03 -.160E-03
0.927E+02 0.145E+03 -.348E+00 -.953E+02 -.148E+03 0.158E+00 0.271E+01 0.252E+01 0.227E+00 -.112E-02 0.110E-04 0.158E-02
-.154E+03 0.631E+02 0.314E+02 0.158E+03 -.639E+02 -.314E+02 -.399E+01 0.743E+00 -.114E-01 0.131E-02 0.641E-04 -.650E-04
0.854E+02 -.484E+02 -.140E+03 -.872E+02 0.501E+02 0.142E+03 0.171E+01 -.180E+01 -.223E+01 0.237E-03 -.152E-03 -.486E-03
-.480E+02 -.141E+03 0.455E+02 0.486E+02 0.144E+03 -.456E+02 -.619E+00 -.308E+01 0.148E+00 0.491E-04 0.769E-03 0.564E-04
0.264E+01 0.454E+02 -.220E+02 -.228E+01 -.482E+02 0.234E+02 -.371E+00 0.277E+01 -.151E+01 -.852E-04 -.990E-04 0.130E-03
0.438E+02 0.170E+02 0.262E+02 -.463E+02 -.170E+02 -.281E+02 0.253E+01 -.115E-01 0.186E+01 -.122E-03 -.533E-04 0.111E-03
-.293E+02 0.286E+02 0.350E+02 0.305E+02 -.303E+02 -.374E+02 -.125E+01 0.173E+01 0.237E+01 0.105E-03 -.991E-04 -.552E-04
-.437E+02 0.596E-01 -.271E+02 0.458E+02 0.496E+00 0.293E+02 -.208E+01 -.588E+00 -.225E+01 0.127E-03 -.172E-04 0.879E-04
0.486E+02 -.422E+00 -.181E+02 -.517E+02 0.748E-01 0.184E+02 0.316E+01 0.324E+00 -.334E+00 -.614E-04 -.174E-04 -.114E-05
-.942E+01 -.195E+02 -.446E+02 0.108E+02 0.206E+02 0.472E+02 -.140E+01 -.106E+01 -.261E+01 0.276E-04 0.337E-04 0.363E-04
0.234E+02 -.293E+02 0.216E+02 -.260E+02 0.307E+02 -.226E+02 0.263E+01 -.141E+01 0.981E+00 0.203E-05 0.105E-03 0.180E-04
-.311E+02 -.185E+02 0.274E+02 0.335E+02 0.191E+02 -.295E+02 -.235E+01 -.572E+00 0.198E+01 0.904E-05 0.904E-04 -.255E-04
-.204E+02 -.282E+02 -.251E+02 0.212E+02 0.293E+02 0.278E+02 -.823E+00 -.110E+01 -.271E+01 -.234E-04 0.993E-04 0.553E-04
-.627E+02 -.692E+02 0.716E+01 0.693E+02 0.738E+02 -.818E+01 -.669E+01 -.467E+01 0.110E+01 -.488E-03 -.198E-03 0.924E-04
-----------------------------------------------------------------------------------------------
-.295E+02 -.171E+02 -.172E+02 0.114E-12 -.853E-13 -.355E-14 0.295E+02 0.171E+02 0.172E+02 0.925E-04 0.698E-03 0.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58706 2.63485 4.90787 0.036124 0.022408 -0.027091
5.30548 4.91899 3.66389 0.030174 -0.094468 0.013182
3.12521 3.55847 7.00520 0.014806 0.010825 -0.101651
2.60170 6.08693 6.05295 0.096286 0.158640 -0.077090
3.26766 2.39351 5.85142 0.010156 0.056893 0.039047
5.83537 3.48944 4.28041 -0.013502 -0.006847 0.033470
2.44639 5.03163 7.31359 -0.041184 -0.033406 0.066552
5.60608 6.53580 3.56809 -0.018024 0.016684 0.000156
3.44192 1.09232 6.55379 -0.003636 0.035064 -0.033039
2.06211 2.39814 4.97139 0.030731 -0.015689 0.030625
6.42153 2.68093 3.17740 -0.025810 0.018734 0.042088
6.82979 3.77671 5.35831 -0.025790 -0.032309 -0.024746
0.97718 4.87206 7.47256 0.027278 -0.022438 0.020030
3.11563 5.54300 8.54401 -0.015317 -0.000691 -0.038055
4.35926 7.20942 3.10699 0.017944 0.004867 -0.006353
6.72485 6.80649 2.62203 0.000553 0.013656 -0.036489
5.98798 7.07293 4.91353 -0.041102 -0.011005 0.021423
3.40566 6.62354 5.94714 -0.079686 -0.120920 0.077941
-----------------------------------------------------------------------------------
total drift: 0.020413 -0.008861 -0.007225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4006575972 eV
energy without entropy= -90.4216885580 energy(sigma->0) = -90.40766792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.219
2 1.235 2.972 0.005 4.211
3 1.238 2.967 0.005 4.210
4 1.244 2.946 0.010 4.201
5 0.670 0.954 0.306 1.929
6 0.669 0.955 0.308 1.932
7 0.675 0.960 0.298 1.933
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.151 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.03
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): 159.289
User time (sec): 158.465
System time (sec): 0.824
Elapsed time (sec): 159.448
Maximum memory used (kb): 891064.
Average memory used (kb): N/A
Minor page faults: 175107
Major page faults: 0
Voluntary context switches: 2425