iterations/neb0_image07_iter173_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 04:33:27
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 0.471 0.241 0.494- 6 1.64 5 1.64
2 0.599 0.464 0.419- 6 1.64 8 1.65
3 0.304 0.348 0.683- 5 1.65 7 1.65
4 0.353 0.544 0.507- 7 1.64 8 1.66
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.291 0.510 0.655- 13 1.48 14 1.48 4 1.64 3 1.65
8 0.496 0.591 0.438- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.344 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.664 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.584 0.758- 7 1.48
15 0.348 0.900 0.496- 18 0.75
16 0.460 0.649 0.305- 8 1.49
17 0.562 0.692 0.526- 8 1.49
18 0.316 0.841 0.529- 15 0.75
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)
0.471343260 0.240661580 0.493699770
0.599250060 0.464175840 0.418644760
0.304214540 0.347785750 0.682775260
0.353309620 0.543901630 0.507414030
0.332317170 0.222177750 0.579335140
0.616299000 0.304136730 0.451511490
0.290943520 0.510313210 0.655446030
0.496054180 0.591445370 0.437551260
0.344429490 0.100095210 0.662615100
0.222125390 0.213245500 0.479378840
0.664310180 0.237035410 0.328031590
0.712673390 0.282409790 0.563767970
0.147864210 0.548922410 0.656809740
0.368786320 0.584225870 0.757739080
0.347655650 0.900434660 0.495973620
0.459807590 0.648965830 0.305175980
0.562253570 0.691529770 0.526187620
0.316448840 0.841055510 0.529000540
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)
0.47134326 0.24066158 0.49369977
0.59925006 0.46417584 0.41864476
0.30421454 0.34778575 0.68277526
0.35330962 0.54390163 0.50741403
0.33231717 0.22217775 0.57933514
0.61629900 0.30413673 0.45151149
0.29094352 0.51031321 0.65544603
0.49605418 0.59144537 0.43755126
0.34442949 0.10009521 0.66261510
0.22212539 0.21324550 0.47937884
0.66431018 0.23703541 0.32803159
0.71267339 0.28240979 0.56376797
0.14786421 0.54892241 0.65680974
0.36878632 0.58422587 0.75773908
0.34765565 0.90043466 0.49597362
0.45980759 0.64896583 0.30517598
0.56225357 0.69152977 0.52618762
0.31644884 0.84105551 0.52900054
position of ions in cartesian coordinates (Angst):
4.71343260 2.40661580 4.93699770
5.99250060 4.64175840 4.18644760
3.04214540 3.47785750 6.82775260
3.53309620 5.43901630 5.07414030
3.32317170 2.22177750 5.79335140
6.16299000 3.04136730 4.51511490
2.90943520 5.10313210 6.55446030
4.96054180 5.91445370 4.37551260
3.44429490 1.00095210 6.62615100
2.22125390 2.13245500 4.79378840
6.64310180 2.37035410 3.28031590
7.12673390 2.82409790 5.63767970
1.47864210 5.48922410 6.56809740
3.68786320 5.84225870 7.57739080
3.47655650 9.00434660 4.95973620
4.59807590 6.48965830 3.05175980
5.62253570 6.91529770 5.26187620
3.16448840 8.41055510 5.29000540
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710790E+03 (-0.1431997E+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 = 1106.32111806
-Hartree energ DENC = -2898.17240318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15426940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00045452
eigenvalues EBANDS = -269.94924996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.07900683 eV
energy without entropy = 371.07855231 energy(sigma->0) = 371.07885533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678909E+03 (-0.3552661E+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 = 1106.32111806
-Hartree energ DENC = -2898.17240318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15426940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00550896
eigenvalues EBANDS = -637.84518759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18812363 eV
energy without entropy = 3.18261468 energy(sigma->0) = 3.18628731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9956201E+02 (-0.9924277E+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 = 1106.32111806
-Hartree energ DENC = -2898.17240318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15426940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01491844
eigenvalues EBANDS = -737.41661071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37389000 eV
energy without entropy = -96.38880844 energy(sigma->0) = -96.37886281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4658489E+01 (-0.4646185E+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 = 1106.32111806
-Hartree energ DENC = -2898.17240318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15426940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01767299
eigenvalues EBANDS = -742.07785427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03237901 eV
energy without entropy = -101.05005200 energy(sigma->0) = -101.03827001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9591301E-01 (-0.9584301E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6885874 magnetization
Broyden mixing:
rms(total) = 0.22589E+01 rms(broyden)= 0.22580E+01
rms(prec ) = 0.27603E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -2898.17240318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15426940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740990
eigenvalues EBANDS = -742.17350418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12829202 eV
energy without entropy = -101.14570191 energy(sigma->0) = -101.13409532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8573500E+01 (-0.3049177E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1220732 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -2999.22726133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94518530
PAW double counting = 3144.51365798 -3082.88305127
entropy T*S EENTRO = 0.02170237
eigenvalues EBANDS = -637.88129383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55479152 eV
energy without entropy = -92.57649389 energy(sigma->0) = -92.56202564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8508594E+00 (-0.1722327E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0362974 magnetization
Broyden mixing:
rms(total) = 0.47820E+00 rms(broyden)= 0.47814E+00
rms(prec ) = 0.58168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1124 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3025.54434653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10607725
PAW double counting = 4845.64858606 -4784.13710977
entropy T*S EENTRO = 0.01909375
eigenvalues EBANDS = -612.75250211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70393209 eV
energy without entropy = -91.72302584 energy(sigma->0) = -91.71029667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3701058E+00 (-0.5254478E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0554320 magnetization
Broyden mixing:
rms(total) = 0.16371E+00 rms(broyden)= 0.16370E+00
rms(prec ) = 0.22233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2004 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3041.02421981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38912592
PAW double counting = 5602.87793227 -5541.37610828
entropy T*S EENTRO = 0.01656134
eigenvalues EBANDS = -598.17338702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33382632 eV
energy without entropy = -91.35038766 energy(sigma->0) = -91.33934677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8106561E-01 (-0.1309911E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0579370 magnetization
Broyden mixing:
rms(total) = 0.42018E-01 rms(broyden)= 0.41997E-01
rms(prec ) = 0.84545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
2.4262 1.0990 1.0990 1.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3056.76070869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38685380
PAW double counting = 5902.71261121 -5841.26420654
entropy T*S EENTRO = 0.01618094
eigenvalues EBANDS = -583.29976069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25276071 eV
energy without entropy = -91.26894165 energy(sigma->0) = -91.25815435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) : 0.8315868E-02 (-0.4235551E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0474578 magnetization
Broyden mixing:
rms(total) = 0.29511E-01 rms(broyden)= 0.29500E-01
rms(prec ) = 0.52614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
2.4878 2.4878 0.9574 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3066.37269268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76186497
PAW double counting = 5916.55565953 -5855.12162938
entropy T*S EENTRO = 0.01675519
eigenvalues EBANDS = -574.04067173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24444484 eV
energy without entropy = -91.26120003 energy(sigma->0) = -91.25002990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4177965E-02 (-0.1166469E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0542187 magnetization
Broyden mixing:
rms(total) = 0.13496E-01 rms(broyden)= 0.13488E-01
rms(prec ) = 0.29236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.7763 1.8783 1.8783 0.9632 1.1744 1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3067.87004548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68367252
PAW double counting = 5839.41532186 -5777.93562279
entropy T*S EENTRO = 0.01686669
eigenvalues EBANDS = -572.51508486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24862281 eV
energy without entropy = -91.26548949 energy(sigma->0) = -91.25424504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2929407E-02 (-0.2604829E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0539126 magnetization
Broyden mixing:
rms(total) = 0.94578E-02 rms(broyden)= 0.94570E-02
rms(prec ) = 0.18471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
3.6011 2.5598 2.0209 0.9712 1.0166 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3070.82535808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78535406
PAW double counting = 5857.79118163 -5796.31091619
entropy T*S EENTRO = 0.01682004
eigenvalues EBANDS = -569.66490293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25155221 eV
energy without entropy = -91.26837225 energy(sigma->0) = -91.25715889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3818624E-02 (-0.1301945E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0527158 magnetization
Broyden mixing:
rms(total) = 0.49038E-02 rms(broyden)= 0.49020E-02
rms(prec ) = 0.92776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7646
3.9041 2.5263 2.0671 0.9306 1.1577 1.1577 1.1865 1.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3072.45060187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79241675
PAW double counting = 5851.59417665 -5790.11066109
entropy T*S EENTRO = 0.01684733
eigenvalues EBANDS = -568.05381787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25537084 eV
energy without entropy = -91.27221816 energy(sigma->0) = -91.26098661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2881022E-02 (-0.5043785E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0529215 magnetization
Broyden mixing:
rms(total) = 0.31094E-02 rms(broyden)= 0.31078E-02
rms(prec ) = 0.58128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
5.1748 2.4908 2.4908 0.9094 1.2299 1.2299 1.0919 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3072.90022823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79523242
PAW double counting = 5856.73034839 -5795.24770066
entropy T*S EENTRO = 0.01698290
eigenvalues EBANDS = -567.60915594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25825186 eV
energy without entropy = -91.27523476 energy(sigma->0) = -91.26391283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1692139E-02 (-0.2554552E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0519211 magnetization
Broyden mixing:
rms(total) = 0.31011E-02 rms(broyden)= 0.31000E-02
rms(prec ) = 0.45849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
5.7868 2.7055 2.3026 1.8055 1.0987 1.0987 0.9214 0.9214 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.31020086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80742999
PAW double counting = 5862.63784250 -5801.15880168
entropy T*S EENTRO = 0.01698529
eigenvalues EBANDS = -567.20946850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25994400 eV
energy without entropy = -91.27692929 energy(sigma->0) = -91.26560576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1146842E-02 (-0.1549844E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0523168 magnetization
Broyden mixing:
rms(total) = 0.11919E-02 rms(broyden)= 0.11910E-02
rms(prec ) = 0.21486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
6.7604 3.1458 2.5018 2.0522 1.1620 1.1620 1.1494 0.9399 0.9399 1.0474
1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.22066187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79603047
PAW double counting = 5857.96197591 -5796.48156247
entropy T*S EENTRO = 0.01694211
eigenvalues EBANDS = -567.29008425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26109084 eV
energy without entropy = -91.27803295 energy(sigma->0) = -91.26673821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6438211E-03 (-0.7000735E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0527716 magnetization
Broyden mixing:
rms(total) = 0.11581E-02 rms(broyden)= 0.11576E-02
rms(prec ) = 0.15961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.0654 3.4521 2.4198 2.4198 1.5641 1.1384 1.1384 1.1134 1.1134 0.9272
1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.16387984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79134573
PAW double counting = 5856.63743680 -5795.15601567
entropy T*S EENTRO = 0.01694064
eigenvalues EBANDS = -567.34383158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26173466 eV
energy without entropy = -91.27867530 energy(sigma->0) = -91.26738154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2911138E-03 (-0.4388721E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0526475 magnetization
Broyden mixing:
rms(total) = 0.77808E-03 rms(broyden)= 0.77754E-03
rms(prec ) = 0.10226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
7.2681 4.0515 2.5686 2.5686 1.7638 1.0565 1.0565 1.1582 1.1582 1.0877
1.0877 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.14511863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79076601
PAW double counting = 5856.73389381 -5795.25239605
entropy T*S EENTRO = 0.01696103
eigenvalues EBANDS = -567.36240120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26202577 eV
energy without entropy = -91.27898680 energy(sigma->0) = -91.26767945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6912986E-04 (-0.7107851E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0525770 magnetization
Broyden mixing:
rms(total) = 0.44062E-03 rms(broyden)= 0.44054E-03
rms(prec ) = 0.57688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
7.6069 4.2844 2.6693 2.3527 1.9627 1.1042 1.1042 1.1458 1.1458 1.0735
1.0735 0.9393 0.9393 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.15330710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79148464
PAW double counting = 5856.95898849 -5795.47756352
entropy T*S EENTRO = 0.01694309
eigenvalues EBANDS = -567.35490977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26209490 eV
energy without entropy = -91.27903800 energy(sigma->0) = -91.26774260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2051436E-04 (-0.9898149E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0524456 magnetization
Broyden mixing:
rms(total) = 0.30939E-03 rms(broyden)= 0.30877E-03
rms(prec ) = 0.41771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.7361 4.4819 2.7029 2.4096 1.8372 1.0808 1.0808 1.2295 1.2295 1.2548
1.1488 1.1488 0.9120 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.16744587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79256951
PAW double counting = 5857.36810470 -5795.88688452
entropy T*S EENTRO = 0.01693638
eigenvalues EBANDS = -567.34166488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26211542 eV
energy without entropy = -91.27905179 energy(sigma->0) = -91.26776088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2283071E-04 (-0.3130210E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0524978 magnetization
Broyden mixing:
rms(total) = 0.87639E-04 rms(broyden)= 0.87534E-04
rms(prec ) = 0.13323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.9468 4.7703 2.7979 2.5330 1.9430 1.9430 1.0868 1.0868 1.1590 1.1590
1.0999 1.0999 0.9369 0.9369 0.9149 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.15224262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79171851
PAW double counting = 5857.26596229 -5795.78461083
entropy T*S EENTRO = 0.01695099
eigenvalues EBANDS = -567.35618585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26213825 eV
energy without entropy = -91.27908924 energy(sigma->0) = -91.26778858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.8592061E-05 (-0.2299638E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0524978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.32111806
-Hartree energ DENC = -3073.15394634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79184171
PAW double counting = 5857.32172035 -5795.84040638
entropy T*S EENTRO = 0.01695061
eigenvalues EBANDS = -567.35457605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26214684 eV
energy without entropy = -91.27909745 energy(sigma->0) = -91.26779705
--------------------------------------------------------------------------------------------------------
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 -79.7042 2 -79.7477 3 -79.6760 4 -79.7708 5 -93.1232
6 -93.1658 7 -93.1568 8 -93.2225 9 -39.6671 10 -39.6215
11 -39.6652 12 -39.6592 13 -39.7719 14 -39.7763 15 -40.5916
16 -39.7485 17 -39.6854 18 -40.5947
E-fermi : -5.7429 XC(G=0): -2.5783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.769 -0.022 -0.021 -0.004 0.028 0.027 0.005
-16.769 20.577 0.028 0.027 0.005 -0.036 -0.034 -0.007
-0.022 0.028 -10.239 0.012 -0.040 12.647 -0.016 0.053
-0.021 0.027 0.012 -10.251 0.062 -0.016 12.663 -0.083
-0.004 0.005 -0.040 0.062 -10.358 0.053 -0.083 12.806
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0.005 -0.007 0.053 -0.083 12.806 -0.071 0.112 -15.754
total augmentation occupancy for first ion, spin component: 1
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0.014 0.013 0.081 -0.120 2.498 0.054 -0.084 0.430
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0.005 0.002 0.054 -0.084 0.430 0.015 -0.024 0.083
------------------------ 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 340.17932 1108.33243 -342.19275 -59.67286 -132.43871 -712.71122
Hartree 991.43370 1591.96359 489.76369 -46.40864 -86.70260 -462.72161
E(xc) -204.39961 -204.02995 -204.79929 0.07227 -0.16814 -0.64212
Local -1906.29944 -3262.20264 -737.21930 108.44756 213.01809 1151.30448
n-local 14.98932 14.87506 15.48901 -1.31281 0.60628 0.96948
augment 7.36034 7.03884 7.84275 0.09518 0.09864 0.75275
Kinetic 745.66482 734.25993 760.71858 -0.91511 5.69971 22.96849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5384866 -2.2296904 -2.8642567 0.3056002 0.1132595 -0.0797488
in kB -5.6692830 -3.5723595 -4.5890472 0.4896258 0.1814618 -0.1277717
external PRESSURE = -4.6102299 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.173E+03 0.623E+02 0.300E+02 -.182E+03 -.709E+02 0.170E+01 0.895E+01 0.876E+01 0.108E-03 -.799E-04 0.295E-04
-.187E+03 -.703E+02 0.112E+03 0.204E+03 0.769E+02 -.123E+03 -.164E+02 -.635E+01 0.102E+02 -.113E-03 0.109E-03 -.234E-04
0.989E+02 0.629E+02 -.215E+03 -.102E+03 -.701E+02 0.239E+03 0.265E+01 0.729E+01 -.246E+02 -.268E-03 -.225E-03 0.615E-03
0.124E+03 -.119E+03 0.799E+02 -.139E+03 0.117E+03 -.959E+02 0.150E+02 0.209E+01 0.157E+02 0.217E-03 0.257E-03 0.416E-04
0.101E+03 0.151E+03 -.126E+02 -.104E+03 -.154E+03 0.124E+02 0.251E+01 0.278E+01 0.762E-01 -.524E-03 0.468E-03 0.917E-03
-.167E+03 0.934E+02 0.347E+02 0.169E+03 -.954E+02 -.350E+02 -.270E+01 0.183E+01 0.285E+00 0.436E-03 -.379E-03 0.260E-04
0.998E+02 -.110E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.672E+00 -.250E+01 -.144E+01 -.588E-04 -.890E-03 0.694E-03
-.498E+02 -.161E+03 0.725E+02 0.504E+02 0.165E+03 -.729E+02 -.667E+00 -.375E+01 0.454E+00 0.581E-05 0.608E-03 -.987E-04
0.534E+01 0.426E+02 -.291E+02 -.510E+01 -.452E+02 0.310E+02 -.270E+00 0.265E+01 -.181E+01 -.374E-04 -.466E-04 0.528E-04
0.436E+02 0.194E+02 0.292E+02 -.459E+02 -.196E+02 -.313E+02 0.232E+01 0.188E+00 0.213E+01 -.436E-04 -.983E-05 0.345E-04
-.276E+02 0.269E+02 0.403E+02 0.286E+02 -.284E+02 -.430E+02 -.104E+01 0.144E+01 0.267E+01 0.461E-04 -.466E-04 -.519E-04
-.426E+02 0.148E+02 -.289E+02 0.445E+02 -.151E+02 0.312E+02 -.202E+01 0.485E+00 -.234E+01 0.476E-04 -.774E-05 0.326E-04
0.492E+02 -.202E+02 -.123E+02 -.523E+02 0.210E+02 0.123E+02 0.312E+01 -.836E+00 -.326E-01 -.124E-04 -.157E-04 0.755E-04
-.117E+02 -.301E+02 -.454E+02 0.134E+02 0.317E+02 0.478E+02 -.168E+01 -.161E+01 -.220E+01 0.906E-06 0.219E-04 0.565E-04
-.199E+01 -.164E+02 0.127E+02 0.416E+01 0.205E+02 -.150E+02 -.212E+01 -.405E+01 0.224E+01 0.171E-04 -.321E-04 0.528E-04
0.518E+01 -.287E+02 0.468E+02 -.588E+01 0.298E+02 -.496E+02 0.806E+00 -.125E+01 0.284E+01 0.188E-04 0.624E-04 -.461E-04
-.284E+02 -.406E+02 -.186E+02 0.298E+02 0.427E+02 0.205E+02 -.140E+01 -.212E+01 -.187E+01 -.419E-04 0.590E-04 0.104E-04
0.179E+02 0.386E+01 -.876E+01 -.201E+02 -.796E+01 0.110E+02 0.214E+01 0.402E+01 -.226E+01 0.586E-04 0.548E-04 0.240E-04
-----------------------------------------------------------------------------------------------
-.267E+01 -.926E+01 -.881E+01 -.426E-13 -.835E-13 -.746E-13 0.266E+01 0.927E+01 0.880E+01 -.142E-03 -.911E-04 0.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71343 2.40662 4.93700 -0.042229 -0.117643 0.079797
5.99250 4.64176 4.18645 -0.133843 0.219325 0.056638
3.04215 3.47786 6.82775 0.063308 0.139749 -0.091532
3.53310 5.43902 5.07414 0.273083 0.195399 -0.286227
3.32317 2.22178 5.79335 0.083329 -0.094281 -0.068365
6.16299 3.04137 4.51511 -0.026295 -0.152032 0.010893
2.90944 5.10313 6.55446 -0.050141 -0.135943 0.132379
4.96054 5.91445 4.37551 -0.106918 -0.006638 0.081405
3.44429 1.00095 6.62615 -0.031159 -0.006479 0.029149
2.22125 2.13245 4.79379 -0.012887 -0.028653 0.052991
6.64310 2.37035 3.28032 -0.027068 -0.013971 -0.017894
7.12673 2.82410 5.63768 -0.050279 0.137898 -0.055453
1.47864 5.48922 6.56810 -0.068639 0.010720 -0.024573
3.68786 5.84226 7.57739 0.039227 -0.010236 0.156406
3.47656 9.00435 4.95974 0.044551 0.068202 -0.055851
4.59808 6.48966 3.05176 0.105116 -0.085456 0.018047
5.62254 6.91530 5.26188 0.007550 -0.044739 -0.044664
3.16449 8.41056 5.29001 -0.066707 -0.075220 0.026853
-----------------------------------------------------------------------------------
total drift: -0.010791 0.016990 -0.002020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2621468418 eV
energy without entropy= -91.2790974549 energy(sigma->0) = -91.26779705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.236 2.971 0.005 4.212
3 1.242 2.957 0.006 4.205
4 1.239 2.966 0.005 4.210
5 0.673 0.954 0.304 1.930
6 0.671 0.955 0.309 1.935
7 0.677 0.964 0.304 1.944
8 0.673 0.947 0.296 1.916
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 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.440
User time (sec): 158.545
System time (sec): 0.896
Elapsed time (sec): 159.632
Maximum memory used (kb): 880712.
Average memory used (kb): N/A
Minor page faults: 149978
Major page faults: 0
Voluntary context switches: 3257