iterations/neb0_image09_iter297_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 10:21:45
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 0.473 0.210 0.496- 6 1.64 5 1.64
2 0.571 0.449 0.415- 8 1.64 6 1.64
3 0.323 0.354 0.670- 5 1.64 7 1.64
4 0.372 0.584 0.538- 7 1.64 8 1.65
5 0.333 0.214 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.607 0.292 0.448- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.300 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.513 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.101 0.679- 5 1.49
10 0.219 0.206 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.49
12 0.708 0.288 0.558- 6 1.49
13 0.155 0.546 0.661- 7 1.49
14 0.361 0.570 0.793- 7 1.49
15 0.312 0.919 0.439- 18 0.74
16 0.481 0.667 0.325- 8 1.48
17 0.614 0.670 0.534- 8 1.49
18 0.275 0.859 0.462- 15 0.74
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)
0.472582370 0.210378370 0.495628620
0.570977910 0.448655690 0.414583880
0.323088090 0.353596490 0.669535060
0.372244430 0.584197410 0.537693970
0.333428560 0.214479120 0.582983270
0.606866960 0.292197620 0.448096000
0.300307850 0.516358960 0.668737440
0.512583990 0.597219390 0.451823880
0.334155410 0.101431330 0.679342820
0.219207210 0.206036970 0.487768760
0.657669730 0.229139380 0.323538980
0.707620540 0.287639300 0.558005100
0.155034870 0.546302020 0.660579860
0.361402080 0.569944380 0.793119810
0.312455110 0.918692940 0.438766700
0.481407130 0.667430100 0.324930790
0.613660530 0.670253590 0.533614330
0.275393510 0.858564790 0.462308400
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)
0.47258237 0.21037837 0.49562862
0.57097791 0.44865569 0.41458388
0.32308809 0.35359649 0.66953506
0.37224443 0.58419741 0.53769397
0.33342856 0.21447912 0.58298327
0.60686696 0.29219762 0.44809600
0.30030785 0.51635896 0.66873744
0.51258399 0.59721939 0.45182388
0.33415541 0.10143133 0.67934282
0.21920721 0.20603697 0.48776876
0.65766973 0.22913938 0.32353898
0.70762054 0.28763930 0.55800510
0.15503487 0.54630202 0.66057986
0.36140208 0.56994438 0.79311981
0.31245511 0.91869294 0.43876670
0.48140713 0.66743010 0.32493079
0.61366053 0.67025359 0.53361433
0.27539351 0.85856479 0.46230840
position of ions in cartesian coordinates (Angst):
4.72582370 2.10378370 4.95628620
5.70977910 4.48655690 4.14583880
3.23088090 3.53596490 6.69535060
3.72244430 5.84197410 5.37693970
3.33428560 2.14479120 5.82983270
6.06866960 2.92197620 4.48096000
3.00307850 5.16358960 6.68737440
5.12583990 5.97219390 4.51823880
3.34155410 1.01431330 6.79342820
2.19207210 2.06036970 4.87768760
6.57669730 2.29139380 3.23538980
7.07620540 2.87639300 5.58005100
1.55034870 5.46302020 6.60579860
3.61402080 5.69944380 7.93119810
3.12455110 9.18692940 4.38766700
4.81407130 6.67430100 3.24930790
6.13660530 6.70253590 5.33614330
2.75393510 8.58564790 4.62308400
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742354E+03 (-0.1428279E+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 = 1071.39773134
-Hartree energ DENC = -2862.39042629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05820646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01951228
eigenvalues EBANDS = -267.57440920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23543258 eV
energy without entropy = 374.21592030 energy(sigma->0) = 374.22892849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3708746E+03 (-0.3581647E+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 = 1071.39773134
-Hartree energ DENC = -2862.39042629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05820646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149030
eigenvalues EBANDS = -638.43099577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36082403 eV
energy without entropy = 3.35933373 energy(sigma->0) = 3.36032726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001407E+03 (-0.9981821E+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 = 1071.39773134
-Hartree energ DENC = -2862.39042629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05820646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406666
eigenvalues EBANDS = -738.58425839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77986223 eV
energy without entropy = -96.79392889 energy(sigma->0) = -96.78455112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4533575E+01 (-0.4522758E+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 = 1071.39773134
-Hartree energ DENC = -2862.39042629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05820646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01705140
eigenvalues EBANDS = -743.12081823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31343733 eV
energy without entropy = -101.33048873 energy(sigma->0) = -101.31912113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8877441E-01 (-0.8873290E-01)
number of electron 49.9999972 magnetization
augmentation part 2.7062900 magnetization
Broyden mixing:
rms(total) = 0.22755E+01 rms(broyden)= 0.22746E+01
rms(prec ) = 0.27796E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -2862.39042629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05820646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01674200
eigenvalues EBANDS = -743.20928324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.40221175 eV
energy without entropy = -101.41895374 energy(sigma->0) = -101.40779241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8714495E+01 (-0.3104625E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1379276 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11922E+01
rms(prec ) = 0.13252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -2964.74037927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91601902
PAW double counting = 3160.91061231 -3099.31208645
entropy T*S EENTRO = 0.01773361
eigenvalues EBANDS = -637.51249818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68771643 eV
energy without entropy = -92.70545004 energy(sigma->0) = -92.69362763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8757546E+00 (-0.1731245E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0513517 magnetization
Broyden mixing:
rms(total) = 0.47947E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1141 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -2991.31016103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11443620
PAW double counting = 4885.62426821 -4824.15613358
entropy T*S EENTRO = 0.01551393
eigenvalues EBANDS = -612.13276814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81196187 eV
energy without entropy = -91.82747581 energy(sigma->0) = -91.81713318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3767067E+00 (-0.5403794E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0694759 magnetization
Broyden mixing:
rms(total) = 0.16309E+00 rms(broyden)= 0.16308E+00
rms(prec ) = 0.22201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1937 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3006.93393833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42110521
PAW double counting = 5654.95031578 -5593.49632250
entropy T*S EENTRO = 0.01410627
eigenvalues EBANDS = -597.42340416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43525520 eV
energy without entropy = -91.44936147 energy(sigma->0) = -91.43995729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191326E-01 (-0.1324557E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0722496 magnetization
Broyden mixing:
rms(total) = 0.42290E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.85151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
2.4467 1.0995 1.0995 1.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3022.65550624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42566661
PAW double counting = 5955.50946331 -5894.10814198
entropy T*S EENTRO = 0.01408232
eigenvalues EBANDS = -582.57178848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35334193 eV
energy without entropy = -91.36742425 energy(sigma->0) = -91.35803604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8268887E-02 (-0.4715640E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0610357 magnetization
Broyden mixing:
rms(total) = 0.31016E-01 rms(broyden)= 0.31004E-01
rms(prec ) = 0.53453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.4870 2.4870 0.9512 1.1674 1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3032.71991325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82240934
PAW double counting = 5968.91915493 -5907.53400515
entropy T*S EENTRO = 0.01444162
eigenvalues EBANDS = -572.88004308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34507305 eV
energy without entropy = -91.35951467 energy(sigma->0) = -91.34988692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4777829E-02 (-0.1483826E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0693067 magnetization
Broyden mixing:
rms(total) = 0.15072E-01 rms(broyden)= 0.15062E-01
rms(prec ) = 0.30201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
2.8394 1.9689 1.9689 0.9402 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3033.63449897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71400154
PAW double counting = 5886.57386775 -5825.13836130
entropy T*S EENTRO = 0.01434069
eigenvalues EBANDS = -571.91208312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34985088 eV
energy without entropy = -91.36419157 energy(sigma->0) = -91.35463111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2843419E-02 (-0.2988471E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0695265 magnetization
Broyden mixing:
rms(total) = 0.11858E-01 rms(broyden)= 0.11857E-01
rms(prec ) = 0.19742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
3.8330 2.5640 2.0795 0.9429 1.0618 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3036.72747687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81869684
PAW double counting = 5905.01368827 -5843.57664576
entropy T*S EENTRO = 0.01433655
eigenvalues EBANDS = -568.92817586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35269429 eV
energy without entropy = -91.36703084 energy(sigma->0) = -91.35747314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3964824E-02 (-0.2981680E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0651965 magnetization
Broyden mixing:
rms(total) = 0.59235E-02 rms(broyden)= 0.59170E-02
rms(prec ) = 0.96244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
4.8168 2.5948 2.1964 1.5767 1.1387 1.1387 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.67096771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85093327
PAW double counting = 5911.96639664 -5850.53464012
entropy T*S EENTRO = 0.01440803
eigenvalues EBANDS = -567.01567176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35665912 eV
energy without entropy = -91.37106715 energy(sigma->0) = -91.36146180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3061557E-02 (-0.6167071E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0663600 magnetization
Broyden mixing:
rms(total) = 0.27627E-02 rms(broyden)= 0.27617E-02
rms(prec ) = 0.46979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
5.9256 2.7742 2.4365 1.7282 0.9442 1.1054 1.1054 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.90223766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84003663
PAW double counting = 5911.87094637 -5850.43650328
entropy T*S EENTRO = 0.01439389
eigenvalues EBANDS = -566.77923916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35972068 eV
energy without entropy = -91.37411457 energy(sigma->0) = -91.36451864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1951781E-02 (-0.2003587E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0664563 magnetization
Broyden mixing:
rms(total) = 0.16278E-02 rms(broyden)= 0.16276E-02
rms(prec ) = 0.26590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0724
6.5866 2.9622 2.4466 2.1452 1.1340 1.1340 1.2754 0.9430 1.0487 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3039.09722432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84226347
PAW double counting = 5910.49470635 -5849.06172044
entropy T*S EENTRO = 0.01439226
eigenvalues EBANDS = -566.58697230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36167246 eV
energy without entropy = -91.37606472 energy(sigma->0) = -91.36646988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8417175E-03 (-0.1315978E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0671555 magnetization
Broyden mixing:
rms(total) = 0.17401E-02 rms(broyden)= 0.17394E-02
rms(prec ) = 0.22642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0877
6.9893 3.3793 2.5385 2.0314 0.9451 0.9451 1.2319 1.1975 1.1975 1.2545
1.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.93812642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83076194
PAW double counting = 5905.78020678 -5844.34507427
entropy T*S EENTRO = 0.01438364
eigenvalues EBANDS = -566.73754838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36251417 eV
energy without entropy = -91.37689782 energy(sigma->0) = -91.36730872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2665628E-03 (-0.3072127E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0669297 magnetization
Broyden mixing:
rms(total) = 0.83494E-03 rms(broyden)= 0.83471E-03
rms(prec ) = 0.11245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1429
7.4504 4.0666 2.6629 2.3942 1.8129 1.1509 1.1509 0.9353 0.9859 0.9859
1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.96700717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83317410
PAW double counting = 5908.48578614 -5847.05135995
entropy T*S EENTRO = 0.01439058
eigenvalues EBANDS = -566.71064697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36278074 eV
energy without entropy = -91.37717132 energy(sigma->0) = -91.36757760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1490795E-03 (-0.2141161E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0667448 magnetization
Broyden mixing:
rms(total) = 0.39182E-03 rms(broyden)= 0.39160E-03
rms(prec ) = 0.53044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1046
7.5798 4.2677 2.6212 2.4747 1.8222 1.1585 1.1585 1.1415 1.1415 1.1407
0.9623 0.9623 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.95884794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83318039
PAW double counting = 5908.48348294 -5847.04919864
entropy T*S EENTRO = 0.01439213
eigenvalues EBANDS = -566.71882124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36292982 eV
energy without entropy = -91.37732195 energy(sigma->0) = -91.36772719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3536961E-04 (-0.7699269E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0666399 magnetization
Broyden mixing:
rms(total) = 0.29313E-03 rms(broyden)= 0.29282E-03
rms(prec ) = 0.40327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1086
7.7767 4.5313 2.6345 2.6345 1.8452 1.8452 1.1492 1.1492 1.0935 1.0935
0.9360 0.9360 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.96267929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83338320
PAW double counting = 5908.53890676 -5847.10484254
entropy T*S EENTRO = 0.01438903
eigenvalues EBANDS = -566.71500488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36296519 eV
energy without entropy = -91.37735422 energy(sigma->0) = -91.36776153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2792418E-04 (-0.4190434E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0666538 magnetization
Broyden mixing:
rms(total) = 0.32359E-03 rms(broyden)= 0.32355E-03
rms(prec ) = 0.40878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0866
7.8871 4.8710 2.9415 2.6125 2.1033 1.8928 0.9581 0.9581 1.1359 1.1359
1.0766 1.0766 0.9392 0.9392 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.96339862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83347169
PAW double counting = 5908.73519029 -5847.30121147
entropy T*S EENTRO = 0.01438907
eigenvalues EBANDS = -566.71431661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36299311 eV
energy without entropy = -91.37738218 energy(sigma->0) = -91.36778947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3898016E-05 (-0.1011504E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0666538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.39773134
-Hartree energ DENC = -3038.96328099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83354179
PAW double counting = 5908.86935888 -5847.43537969
entropy T*S EENTRO = 0.01439005
eigenvalues EBANDS = -566.71450958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36299701 eV
energy without entropy = -91.37738706 energy(sigma->0) = -91.36779369
--------------------------------------------------------------------------------------------------------
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 -79.6829 2 -79.7316 3 -79.7249 4 -79.7190 5 -93.1326
6 -93.1470 7 -93.1476 8 -93.1695 9 -39.6679 10 -39.6436
11 -39.6810 12 -39.6311 13 -39.7063 14 -39.6855 15 -40.4432
16 -39.7050 17 -39.6739 18 -40.4433
E-fermi : -5.7023 XC(G=0): -2.6024 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.7988 2.00000
3 -23.7822 2.00000
4 -23.2385 2.00000
5 -14.3239 2.00000
6 -13.1234 2.00000
7 -13.0352 2.00000
8 -11.0875 2.00000
9 -10.2684 2.00000
10 -9.6295 2.00000
11 -9.3145 2.00000
12 -9.2062 2.00000
13 -9.1360 2.00000
14 -9.0858 2.00000
15 -8.7765 2.00000
16 -8.5656 2.00000
17 -8.1784 2.00000
18 -7.6404 2.00000
19 -7.5421 2.00000
20 -7.1901 2.00000
21 -7.0324 2.00000
22 -6.8447 2.00000
23 -6.1938 2.00279
24 -6.1649 2.00512
25 -5.8644 1.98541
26 0.1584 0.00000
27 0.3950 0.00000
28 0.5321 0.00000
29 0.5789 0.00000
30 0.7561 0.00000
31 1.3052 0.00000
32 1.4256 0.00000
33 1.4884 0.00000
34 1.5875 0.00000
35 1.7914 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3202 2.00000
2 -23.7992 2.00000
3 -23.7827 2.00000
4 -23.2390 2.00000
5 -14.3241 2.00000
6 -13.1237 2.00000
7 -13.0357 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
13.679 -16.761 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.761 20.567 0.052 0.024 -0.003 -0.065 -0.031 0.003
-0.041 0.052 -10.245 0.011 -0.035 12.655 -0.015 0.047
-0.019 0.024 0.011 -10.250 0.064 -0.015 12.662 -0.085
0.002 -0.003 -0.035 0.064 -10.346 0.047 -0.085 12.790
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0.024 -0.031 -0.015 12.662 -0.085 0.020 -15.560 0.115
-0.003 0.003 0.047 -0.085 12.790 -0.063 0.115 -15.732
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.143 0.065 -0.008 0.058 0.027 -0.003
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0.143 0.132 2.261 -0.026 0.069 0.276 -0.016 0.048
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-0.003 -0.001 0.048 -0.087 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 150.64981 1275.39418 -354.64831 -50.69267 -38.32525 -718.81472
Hartree 843.26093 1709.10646 486.58598 -41.36738 -25.52768 -465.26427
E(xc) -204.57926 -203.92754 -204.93761 0.04309 -0.06436 -0.63182
Local -1572.21340 -3539.21001 -724.47188 93.95932 61.22431 1159.65058
n-local 14.71923 13.46753 15.46525 -0.30020 0.12893 0.84250
augment 7.63950 6.97614 8.06346 0.00754 0.05139 0.77122
Kinetic 749.86512 728.09235 763.37948 -1.64824 2.50609 23.34621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1250117 -2.5678525 -3.0305907 0.0014586 -0.0065741 -0.1002972
in kB -5.0068228 -4.1141550 -4.8555437 0.0023370 -0.0105329 -0.1606938
external PRESSURE = -4.6588405 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.186E+03 0.575E+02 0.353E+02 -.202E+03 -.654E+02 -.856E+00 0.166E+02 0.783E+01 0.130E-04 0.213E-04 0.126E-03
-.134E+03 -.432E+02 0.145E+03 0.138E+03 0.446E+02 -.159E+03 -.431E+01 -.141E+01 0.143E+02 0.231E-03 0.226E-03 -.518E-03
0.856E+02 0.522E+02 -.181E+03 -.831E+02 -.568E+02 0.199E+03 -.253E+01 0.464E+01 -.173E+02 -.612E-04 -.123E-03 0.792E-03
0.939E+02 -.161E+03 0.261E+02 -.107E+03 0.171E+03 -.355E+02 0.131E+02 -.106E+02 0.926E+01 0.207E-03 0.726E-04 0.217E-03
0.114E+03 0.139E+03 -.228E+02 -.117E+03 -.141E+03 0.228E+02 0.256E+01 0.224E+01 -.685E-02 -.280E-03 0.678E-03 0.746E-03
-.166E+03 0.817E+02 0.434E+02 0.169E+03 -.830E+02 -.434E+02 -.321E+01 0.134E+01 0.120E-01 0.523E-04 0.899E-03 -.279E-03
0.106E+03 -.910E+02 -.133E+03 -.107E+03 0.928E+02 0.135E+03 0.147E+01 -.182E+01 -.225E+01 0.795E-04 -.902E-03 0.381E-03
-.783E+02 -.153E+03 0.635E+02 0.799E+02 0.156E+03 -.642E+02 -.174E+01 -.296E+01 0.852E+00 0.449E-03 -.623E-03 -.340E-03
0.928E+01 0.397E+02 -.331E+02 -.926E+01 -.422E+02 0.352E+02 -.168E-01 0.244E+01 -.208E+01 -.346E-04 -.903E-05 0.588E-04
0.450E+02 0.161E+02 0.265E+02 -.474E+02 -.163E+02 -.285E+02 0.242E+01 0.187E+00 0.203E+01 -.239E-04 0.208E-04 0.407E-04
-.284E+02 0.245E+02 0.410E+02 0.295E+02 -.259E+02 -.436E+02 -.109E+01 0.136E+01 0.270E+01 0.176E-04 0.223E-04 -.621E-04
-.452E+02 0.103E+02 -.278E+02 0.473E+02 -.104E+02 0.301E+02 -.212E+01 0.103E+00 -.231E+01 0.256E-04 0.511E-04 0.258E-04
0.505E+02 -.166E+02 -.102E+02 -.536E+02 0.172E+02 0.100E+02 0.313E+01 -.643E+00 0.175E+00 -.175E-05 -.460E-04 0.765E-04
-.734E+01 -.234E+02 -.490E+02 0.866E+01 0.246E+02 0.518E+02 -.131E+01 -.115E+01 -.268E+01 0.873E-05 -.246E-04 0.509E-04
-.267E+00 -.136E+02 0.156E+02 0.294E+01 0.179E+02 -.174E+02 -.256E+01 -.413E+01 0.164E+01 0.270E-04 -.425E-04 0.318E-04
0.133E+01 -.305E+02 0.445E+02 -.201E+01 0.320E+02 -.472E+02 0.684E+00 -.153E+01 0.277E+01 0.438E-04 0.204E-05 -.499E-04
-.384E+02 -.334E+02 -.180E+02 0.405E+02 0.350E+02 0.197E+02 -.214E+01 -.155E+01 -.172E+01 -.188E-04 -.124E-04 -.132E-04
0.228E+02 0.902E+01 0.750E+00 -.255E+02 -.134E+02 0.944E+00 0.256E+01 0.417E+01 -.162E+01 0.687E-04 0.316E-04 0.183E-04
-----------------------------------------------------------------------------------------------
-.410E+01 -.724E+01 -.116E+02 0.110E-12 -.462E-13 0.511E-14 0.409E+01 0.725E+01 0.116E+02 0.803E-03 0.242E-03 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72582 2.10378 4.95629 -0.000300 -0.027059 -0.002347
5.70978 4.48656 4.14584 0.043006 0.025145 -0.048100
3.23088 3.53596 6.69535 -0.019896 0.035457 0.069614
3.72244 5.84197 5.37694 0.120435 0.071243 -0.125848
3.33429 2.14479 5.82983 0.014243 -0.030817 -0.034505
6.06867 2.92198 4.48096 0.000860 -0.011736 0.024460
3.00308 5.16359 6.68737 -0.008358 -0.052916 0.026209
5.12584 5.97219 4.51824 -0.101519 -0.037285 0.101425
3.34155 1.01431 6.79343 0.008259 0.009169 -0.009542
2.19207 2.06037 4.87769 -0.008636 -0.012518 0.007575
6.57670 2.29139 3.23539 -0.016806 -0.001156 0.022288
7.07621 2.87639 5.58005 -0.003959 0.006089 -0.025198
1.55035 5.46302 6.60580 -0.018495 0.012424 -0.014476
3.61402 5.69944 7.93120 0.006931 0.009459 0.032363
3.12455 9.18693 4.38767 0.113063 0.193186 -0.091022
4.81407 6.67430 3.24931 0.000075 0.010022 0.006236
6.13661 6.70254 5.33614 -0.016690 -0.010070 -0.014021
2.75394 8.58565 4.62308 -0.112215 -0.188636 0.074890
-----------------------------------------------------------------------------------
total drift: -0.008366 0.010682 0.005701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3629970086 eV
energy without entropy= -91.3773870557 energy(sigma->0) = -91.36779369
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.233 2.982 0.004 4.220
3 1.235 2.976 0.005 4.216
4 1.236 2.972 0.005 4.213
5 0.672 0.956 0.307 1.935
6 0.671 0.955 0.308 1.934
7 0.673 0.958 0.307 1.939
8 0.672 0.953 0.305 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
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): 152.876
User time (sec): 152.064
System time (sec): 0.812
Elapsed time (sec): 153.166
Maximum memory used (kb): 885976.
Average memory used (kb): N/A
Minor page faults: 174368
Major page faults: 0
Voluntary context switches: 3851