iterations/neb0_image09_iter128_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 02:27:04
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 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.563 0.452 0.400- 6 1.64 8 1.65
3 0.327 0.353 0.677- 7 1.64 5 1.65
4 0.371 0.582 0.540- 8 1.64 7 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.508 0.599 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.339 0.100 0.677- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.151 0.539 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.322 0.886 0.416- 18 0.76
16 0.476 0.677 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.302 0.853 0.481- 15 0.76
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)
0.471835820 0.214703520 0.494050730
0.562569160 0.452134820 0.400425610
0.326603140 0.352619310 0.676900410
0.370845800 0.581999740 0.540157060
0.334982010 0.216181600 0.584825750
0.603740650 0.299233100 0.444494800
0.297454710 0.514379750 0.671010440
0.508270500 0.598732100 0.451640080
0.338518620 0.100328800 0.677363610
0.217744300 0.210849300 0.493136680
0.658917600 0.230601320 0.324935940
0.702610050 0.307285540 0.556046880
0.151458550 0.538846980 0.657177530
0.351907580 0.573701510 0.796079520
0.322430010 0.885790030 0.416117000
0.475719100 0.677428570 0.330136200
0.612456810 0.665004630 0.535685120
0.302021740 0.852697360 0.480874590
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)
0.47183582 0.21470352 0.49405073
0.56256916 0.45213482 0.40042561
0.32660314 0.35261931 0.67690041
0.37084580 0.58199974 0.54015706
0.33498201 0.21618160 0.58482575
0.60374065 0.29923310 0.44449480
0.29745471 0.51437975 0.67101044
0.50827050 0.59873210 0.45164008
0.33851862 0.10032880 0.67736361
0.21774430 0.21084930 0.49313668
0.65891760 0.23060132 0.32493594
0.70261005 0.30728554 0.55604688
0.15145855 0.53884698 0.65717753
0.35190758 0.57370151 0.79607952
0.32243001 0.88579003 0.41611700
0.47571910 0.67742857 0.33013620
0.61245681 0.66500463 0.53568512
0.30202174 0.85269736 0.48087459
position of ions in cartesian coordinates (Angst):
4.71835820 2.14703520 4.94050730
5.62569160 4.52134820 4.00425610
3.26603140 3.52619310 6.76900410
3.70845800 5.81999740 5.40157060
3.34982010 2.16181600 5.84825750
6.03740650 2.99233100 4.44494800
2.97454710 5.14379750 6.71010440
5.08270500 5.98732100 4.51640080
3.38518620 1.00328800 6.77363610
2.17744300 2.10849300 4.93136680
6.58917600 2.30601320 3.24935940
7.02610050 3.07285540 5.56046880
1.51458550 5.38846980 6.57177530
3.51907580 5.73701510 7.96079520
3.22430010 8.85790030 4.16117000
4.75719100 6.77428570 3.30136200
6.12456810 6.65004630 5.35685120
3.02021740 8.52697360 4.80874590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (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) : 0.3743652E+03 (-0.1427984E+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 = 1074.26979018
-Hartree energ DENC = -2865.94403034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06505437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01918875
eigenvalues EBANDS = -266.76966056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.36516039 eV
energy without entropy = 374.34597164 energy(sigma->0) = 374.35876414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719159E+03 (-0.3596080E+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 = 1074.26979018
-Hartree energ DENC = -2865.94403034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06505437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00365620
eigenvalues EBANDS = -638.67004250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44924590 eV
energy without entropy = 2.44558970 energy(sigma->0) = 2.44802717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9913669E+02 (-0.9880046E+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 = 1074.26979018
-Hartree energ DENC = -2865.94403034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06505437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437224
eigenvalues EBANDS = -737.81745011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68744566 eV
energy without entropy = -96.70181791 energy(sigma->0) = -96.69223641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537374E+01 (-0.4527810E+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 = 1074.26979018
-Hartree energ DENC = -2865.94403034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06505437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851310
eigenvalues EBANDS = -742.35896492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22481962 eV
energy without entropy = -101.24333272 energy(sigma->0) = -101.23099065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8959027E-01 (-0.8955109E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6984586 magnetization
Broyden mixing:
rms(total) = 0.22667E+01 rms(broyden)= 0.22658E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -2865.94403034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06505437
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818319
eigenvalues EBANDS = -742.44822529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31440989 eV
energy without entropy = -101.33259308 energy(sigma->0) = -101.32047096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8646964E+01 (-0.3087537E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1299412 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -2967.84346519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89238037
PAW double counting = 3153.54095546 -3091.92941284
entropy T*S EENTRO = 0.01713633
eigenvalues EBANDS = -637.24998115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66744564 eV
energy without entropy = -92.68458197 energy(sigma->0) = -92.67315775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8631079E+00 (-0.1709403E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0439554 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.58342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1133 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -2994.14700193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06406054
PAW double counting = 4865.69663870 -4804.20854582
entropy T*S EENTRO = 0.01522122
eigenvalues EBANDS = -612.12965187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80433777 eV
energy without entropy = -91.81955899 energy(sigma->0) = -91.80941151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759450E+00 (-0.5430796E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0628500 magnetization
Broyden mixing:
rms(total) = 0.16306E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.22233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1945 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3009.78307568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36463995
PAW double counting = 5633.40953119 -5571.93195293
entropy T*S EENTRO = 0.01406053
eigenvalues EBANDS = -597.40653722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42839279 eV
energy without entropy = -91.44245332 energy(sigma->0) = -91.43307963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8218352E-01 (-0.1307805E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0651056 magnetization
Broyden mixing:
rms(total) = 0.42334E-01 rms(broyden)= 0.42313E-01
rms(prec ) = 0.85698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
2.4411 1.0968 1.0968 1.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3025.57846024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36778118
PAW double counting = 5934.27498544 -5872.84997776
entropy T*S EENTRO = 0.01402551
eigenvalues EBANDS = -582.47950477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34620927 eV
energy without entropy = -91.36023477 energy(sigma->0) = -91.35088443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8759252E-02 (-0.4549710E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0544157 magnetization
Broyden mixing:
rms(total) = 0.30330E-01 rms(broyden)= 0.30318E-01
rms(prec ) = 0.53397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4873 2.4873 0.9520 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3035.53069565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75777744
PAW double counting = 5947.35446888 -5885.94468476
entropy T*S EENTRO = 0.01433317
eigenvalues EBANDS = -572.89359047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33745001 eV
energy without entropy = -91.35178318 energy(sigma->0) = -91.34222773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4440398E-02 (-0.1298017E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0618071 magnetization
Broyden mixing:
rms(total) = 0.14346E-01 rms(broyden)= 0.14338E-01
rms(prec ) = 0.29928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
2.8136 1.9539 1.9539 0.9519 1.1607 1.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3036.73777862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66172452
PAW double counting = 5865.33151971 -5803.87400456
entropy T*S EENTRO = 0.01427699
eigenvalues EBANDS = -571.64256983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34189041 eV
energy without entropy = -91.35616740 energy(sigma->0) = -91.34664941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2941493E-02 (-0.2935162E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0620029 magnetization
Broyden mixing:
rms(total) = 0.10956E-01 rms(broyden)= 0.10955E-01
rms(prec ) = 0.19207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
3.6362 2.5515 2.0099 0.9736 1.0204 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3039.80749903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76459403
PAW double counting = 5883.68990009 -5822.23015642
entropy T*S EENTRO = 0.01424106
eigenvalues EBANDS = -568.68085302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34483190 eV
energy without entropy = -91.35907297 energy(sigma->0) = -91.34957892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3793424E-02 (-0.1459154E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0596273 magnetization
Broyden mixing:
rms(total) = 0.44093E-02 rms(broyden)= 0.44061E-02
rms(prec ) = 0.88461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
4.3470 2.5413 2.1788 1.4821 0.9507 1.0505 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3041.40662129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77863255
PAW double counting = 5883.85781293 -5822.39882184
entropy T*S EENTRO = 0.01428070
eigenvalues EBANDS = -567.09884976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34862533 eV
energy without entropy = -91.36290603 energy(sigma->0) = -91.35338556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3424453E-02 (-0.6483939E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0592474 magnetization
Broyden mixing:
rms(total) = 0.33857E-02 rms(broyden)= 0.33834E-02
rms(prec ) = 0.55291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
5.4319 2.6557 2.3304 1.5132 0.9158 1.0717 1.0717 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.01133199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78455292
PAW double counting = 5890.08016770 -5828.62217670
entropy T*S EENTRO = 0.01431809
eigenvalues EBANDS = -566.50252118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35204978 eV
energy without entropy = -91.36636787 energy(sigma->0) = -91.35682248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1267652E-02 (-0.1306294E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0588201 magnetization
Broyden mixing:
rms(total) = 0.33343E-02 rms(broyden)= 0.33340E-02
rms(prec ) = 0.47483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
6.1589 2.7754 2.3239 1.9670 1.2114 1.2114 0.9528 0.9528 1.1260 1.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.21263033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78969059
PAW double counting = 5891.69966111 -5830.24313563
entropy T*S EENTRO = 0.01430120
eigenvalues EBANDS = -566.30614575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35331743 eV
energy without entropy = -91.36761863 energy(sigma->0) = -91.35808450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1417098E-02 (-0.3600872E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0599377 magnetization
Broyden mixing:
rms(total) = 0.19683E-02 rms(broyden)= 0.19656E-02
rms(prec ) = 0.27513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
6.8909 3.2453 2.5461 1.9483 1.1593 1.1593 1.2615 0.9553 0.9553 1.0446
1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.05688150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77533165
PAW double counting = 5884.86090247 -5823.40177581
entropy T*S EENTRO = 0.01427246
eigenvalues EBANDS = -566.45152517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35473453 eV
energy without entropy = -91.36900699 energy(sigma->0) = -91.35949202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3167182E-03 (-0.5758096E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0598873 magnetization
Broyden mixing:
rms(total) = 0.11783E-02 rms(broyden)= 0.11780E-02
rms(prec ) = 0.15741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.0263 3.3652 2.5705 2.1685 1.5287 1.0709 1.0709 1.1306 1.1306 0.9238
0.9238 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.07606575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77606234
PAW double counting = 5886.16914382 -5824.71060089
entropy T*S EENTRO = 0.01428975
eigenvalues EBANDS = -566.43282191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35505125 eV
energy without entropy = -91.36934100 energy(sigma->0) = -91.35981450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2439046E-03 (-0.4593054E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0598933 magnetization
Broyden mixing:
rms(total) = 0.11148E-02 rms(broyden)= 0.11142E-02
rms(prec ) = 0.13910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
7.2440 4.0570 2.5362 2.4935 1.8033 1.1587 1.1587 1.0825 1.0825 0.9158
0.9158 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.02763851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77354986
PAW double counting = 5885.14679850 -5823.68789051
entropy T*S EENTRO = 0.01429494
eigenvalues EBANDS = -566.47935081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35529515 eV
energy without entropy = -91.36959009 energy(sigma->0) = -91.36006013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9103243E-04 (-0.1049484E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0597207 magnetization
Broyden mixing:
rms(total) = 0.55424E-03 rms(broyden)= 0.55408E-03
rms(prec ) = 0.71954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.5918 4.3241 2.7531 2.3856 1.8961 1.0273 1.0273 1.1657 1.1657 1.0891
1.0891 0.9462 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.03954481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77472927
PAW double counting = 5886.18818045 -5824.72976063
entropy T*S EENTRO = 0.01429425
eigenvalues EBANDS = -566.46822610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35538619 eV
energy without entropy = -91.36968043 energy(sigma->0) = -91.36015093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3268640E-04 (-0.1063532E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0595843 magnetization
Broyden mixing:
rms(total) = 0.21915E-03 rms(broyden)= 0.21846E-03
rms(prec ) = 0.30540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
7.7926 4.5720 2.6816 2.6816 1.7498 1.7498 0.9956 0.9956 1.1696 1.1696
1.1144 1.1144 0.9143 0.9143 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.05050070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77560661
PAW double counting = 5886.47912263 -5825.02083527
entropy T*S EENTRO = 0.01428864
eigenvalues EBANDS = -566.45804216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35541887 eV
energy without entropy = -91.36970751 energy(sigma->0) = -91.36018175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1941186E-04 (-0.4498371E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0596114 magnetization
Broyden mixing:
rms(total) = 0.31039E-03 rms(broyden)= 0.31032E-03
rms(prec ) = 0.39031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.8806 4.7495 2.7217 2.7217 1.9343 1.7751 0.9983 0.9983 1.1836 1.1836
1.1104 1.1104 0.9260 0.9260 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.04131410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77509267
PAW double counting = 5886.37241467 -5824.91402599
entropy T*S EENTRO = 0.01428785
eigenvalues EBANDS = -566.46683475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35543828 eV
energy without entropy = -91.36972613 energy(sigma->0) = -91.36020090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3818250E-05 (-0.7165040E-07)
number of electron 50.0000035 magnetization
augmentation part 2.0596114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.26979018
-Hartree energ DENC = -3042.04234577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77515816
PAW double counting = 5886.41350738 -5824.95511826
entropy T*S EENTRO = 0.01428886
eigenvalues EBANDS = -566.46587385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35544210 eV
energy without entropy = -91.36973096 energy(sigma->0) = -91.36020505
--------------------------------------------------------------------------------------------------------
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 -79.6972 2 -79.6912 3 -79.7325 4 -79.7409 5 -93.1433
6 -93.1346 7 -93.1722 8 -93.1422 9 -39.6873 10 -39.6642
11 -39.6916 12 -39.6369 13 -39.7075 14 -39.7064 15 -40.3721
16 -39.6647 17 -39.6657 18 -40.3817
E-fermi : -5.7274 XC(G=0): -2.5975 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.7970 2.00000
3 -23.7881 2.00000
4 -23.2430 2.00000
5 -14.2775 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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--------------------------------------------------------------------------------------------------------
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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-16.764 20.570 0.052 0.026 -0.003 -0.066 -0.032 0.004
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-0.020 0.026 0.013 -10.256 0.065 -0.017 12.670 -0.087
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 86.30929 1238.85684 -250.89846 -63.54735 -55.78319 -732.57750
Hartree 793.70402 1690.66237 557.67493 -49.00476 -36.67881 -473.70590
E(xc) -204.57451 -203.99599 -204.66331 -0.02332 -0.10518 -0.65066
Local -1460.39287 -3489.67922 -892.15913 112.42062 88.49562 1181.08213
n-local 15.19992 14.49578 14.93050 -0.08439 0.36107 0.78532
augment 7.62181 6.96920 7.88523 0.02626 0.05675 0.79431
Kinetic 751.60517 732.44102 756.36034 0.00302 3.52354 24.16268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9941246 -2.7169437 -3.3368427 -0.2099112 -0.1301940 -0.1096102
in kB -4.7971185 -4.3530256 -5.3462137 -0.3363150 -0.2085938 -0.1756150
external PRESSURE = -4.8321193 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.187E+03 0.586E+02 0.361E+02 -.203E+03 -.668E+02 -.971E+00 0.167E+02 0.826E+01 0.437E-04 0.386E-03 0.334E-03
-.120E+03 -.421E+02 0.168E+03 0.122E+03 0.434E+02 -.187E+03 -.238E+01 -.126E+01 0.190E+02 0.194E-03 0.214E-03 -.643E-03
0.743E+02 0.559E+02 -.191E+03 -.701E+02 -.612E+02 0.210E+03 -.410E+01 0.525E+01 -.191E+02 0.608E-05 -.661E-04 0.754E-03
0.934E+02 -.156E+03 0.183E+02 -.106E+03 0.166E+03 -.267E+02 0.127E+02 -.984E+01 0.847E+01 -.159E-03 0.226E-03 -.544E-04
0.113E+03 0.140E+03 -.226E+02 -.116E+03 -.142E+03 0.226E+02 0.254E+01 0.237E+01 0.215E-01 -.106E-02 0.498E-03 0.116E-02
-.168E+03 0.784E+02 0.403E+02 0.171E+03 -.794E+02 -.402E+02 -.329E+01 0.916E+00 -.107E+00 0.834E-03 0.123E-02 -.548E-03
0.109E+03 -.902E+02 -.130E+03 -.111E+03 0.918E+02 0.132E+03 0.184E+01 -.156E+01 -.229E+01 0.272E-03 -.384E-03 -.124E-03
-.800E+02 -.153E+03 0.572E+02 0.816E+02 0.156E+03 -.579E+02 -.158E+01 -.293E+01 0.654E+00 -.149E-03 -.485E-03 -.309E-04
0.843E+01 0.407E+02 -.318E+02 -.834E+01 -.432E+02 0.339E+02 -.803E-01 0.252E+01 -.201E+01 -.762E-04 -.581E-04 0.102E-03
0.458E+02 0.163E+02 0.254E+02 -.483E+02 -.164E+02 -.274E+02 0.249E+01 0.124E+00 0.195E+01 -.113E-03 0.817E-05 0.331E-04
-.298E+02 0.257E+02 0.393E+02 0.310E+02 -.272E+02 -.419E+02 -.119E+01 0.148E+01 0.260E+01 0.843E-04 0.142E-04 -.113E-03
-.458E+02 0.716E+01 -.283E+02 0.478E+02 -.703E+01 0.306E+02 -.208E+01 -.172E+00 -.234E+01 0.938E-04 0.678E-04 0.503E-04
0.512E+02 -.151E+02 -.857E+01 -.544E+02 0.156E+02 0.826E+01 0.313E+01 -.526E+00 0.298E+00 -.316E-04 -.121E-04 0.463E-04
-.516E+01 -.246E+02 -.484E+02 0.633E+01 0.258E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.159E-04 0.163E-04 0.543E-04
0.413E+01 -.128E+02 0.273E+02 -.283E+01 0.149E+02 -.315E+02 -.134E+01 -.217E+01 0.429E+01 0.298E-04 -.194E-04 0.244E-04
0.148E+01 -.322E+02 0.428E+02 -.218E+01 0.339E+02 -.454E+02 0.714E+00 -.170E+01 0.265E+01 0.144E-04 0.226E-04 -.521E-04
-.395E+02 -.321E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.218E+01 -.140E+01 -.176E+01 -.651E-05 0.579E-05 0.153E-04
0.173E+02 -.144E+01 -.116E+02 -.187E+02 -.681E+00 0.158E+02 0.136E+01 0.221E+01 -.427E+01 0.406E-04 -.540E-05 0.221E-04
-----------------------------------------------------------------------------------------------
-.450E+01 -.882E+01 -.136E+02 -.711E-14 -.324E-13 -.114E-12 0.446E+01 0.879E+01 0.136E+02 0.304E-04 0.166E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71836 2.14704 4.94051 0.026562 0.009983 0.004687
5.62569 4.52135 4.00426 0.003186 0.035878 0.025499
3.26603 3.52619 6.76900 0.013494 -0.020478 -0.015418
3.70846 5.82000 5.40157 -0.061669 -0.022826 0.082937
3.34982 2.16182 5.84826 -0.009803 0.002263 0.022238
6.03741 2.99233 4.44495 0.011469 -0.002516 -0.004909
2.97455 5.14380 6.71010 0.012130 0.039360 -0.038665
5.08271 5.98732 4.51640 0.033814 -0.010221 -0.075322
3.38519 1.00329 6.77364 0.005108 -0.017199 0.018813
2.17744 2.10849 4.93137 0.001982 -0.004726 -0.009054
6.58918 2.30601 3.24936 -0.001516 0.007169 0.024912
7.02610 3.07286 5.56047 -0.014175 -0.042880 -0.017488
1.51459 5.38847 6.57178 -0.002515 0.003311 -0.011172
3.51908 5.73702 7.96080 0.011340 -0.006550 -0.007790
3.22430 8.85790 4.16117 -0.046625 -0.020881 0.124487
4.75719 6.77429 3.30136 0.011489 0.003485 0.030091
6.12457 6.65005 5.35685 -0.016354 -0.041420 -0.029066
3.02022 8.52697 4.80875 0.022086 0.088250 -0.124781
-----------------------------------------------------------------------------------
total drift: -0.040565 -0.029384 -0.003045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3554421017 eV
energy without entropy= -91.3697309587 energy(sigma->0) = -91.36020505
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.933
8 0.672 0.955 0.305 1.932
9 0.153 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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.527
User time (sec): 157.675
System time (sec): 0.852
Elapsed time (sec): 158.666
Maximum memory used (kb): 887924.
Average memory used (kb): N/A
Minor page faults: 144636
Major page faults: 0
Voluntary context switches: 2328