./iterations/neb0_image02_iter228_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:08:15
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 0.460 0.261 0.491- 6 1.63 5 1.64
2 0.530 0.490 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.263 0.609 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.348 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.246 0.504 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.559 0.652 0.358- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.642 0.269 0.318- 6 1.48
12 0.683 0.378 0.535- 6 1.49
13 0.099 0.488 0.746- 7 1.48
14 0.312 0.554 0.854- 7 1.49
15 0.435 0.719 0.312- 8 1.48
16 0.670 0.681 0.262- 8 1.49
17 0.596 0.706 0.493- 8 1.50
18 0.340 0.666 0.595- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459691050 0.261225150 0.491237770
0.529621860 0.490485490 0.367119750
0.313857230 0.356960800 0.699199180
0.262604980 0.609029880 0.603832370
0.327046420 0.239203640 0.585342170
0.583420560 0.347944850 0.428767960
0.245948320 0.504074270 0.730279670
0.558962270 0.652324600 0.357686760
0.343023670 0.109113740 0.655991750
0.207354990 0.240708010 0.496424090
0.642389570 0.268521120 0.318042160
0.683269360 0.377858570 0.535487000
0.099135950 0.488409710 0.745819360
0.312455090 0.554015400 0.853705210
0.434584290 0.719222900 0.311857000
0.670389030 0.680555880 0.262212720
0.595933620 0.706372570 0.492617060
0.340397960 0.666491480 0.595436030
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)
0.45969105 0.26122515 0.49123777
0.52962186 0.49048549 0.36711975
0.31385723 0.35696080 0.69919918
0.26260498 0.60902988 0.60383237
0.32704642 0.23920364 0.58534217
0.58342056 0.34794485 0.42876796
0.24594832 0.50407427 0.73027967
0.55896227 0.65232460 0.35768676
0.34302367 0.10911374 0.65599175
0.20735499 0.24070801 0.49642409
0.64238957 0.26852112 0.31804216
0.68326936 0.37785857 0.53548700
0.09913595 0.48840971 0.74581936
0.31245509 0.55401540 0.85370521
0.43458429 0.71922290 0.31185700
0.67038903 0.68055588 0.26221272
0.59593362 0.70637257 0.49261706
0.34039796 0.66649148 0.59543603
position of ions in cartesian coordinates (Angst):
4.59691050 2.61225150 4.91237770
5.29621860 4.90485490 3.67119750
3.13857230 3.56960800 6.99199180
2.62604980 6.09029880 6.03832370
3.27046420 2.39203640 5.85342170
5.83420560 3.47944850 4.28767960
2.45948320 5.04074270 7.30279670
5.58962270 6.52324600 3.57686760
3.43023670 1.09113740 6.55991750
2.07354990 2.40708010 4.96424090
6.42389570 2.68521120 3.18042160
6.83269360 3.77858570 5.35487000
0.99135950 4.88409710 7.45819360
3.12455090 5.54015400 8.53705210
4.34584290 7.19222900 3.11857000
6.70389030 6.80555880 2.62212720
5.95933620 7.06372570 4.92617060
3.40397960 6.66491480 5.95436030
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662463E+03 (-0.1429534E+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 = 843.70185502
-Hartree energ DENC = -2638.54298584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373709
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00137686
eigenvalues EBANDS = -271.44250097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.24630014 eV
energy without entropy = 366.24492328 energy(sigma->0) = 366.24584119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3658895E+03 (-0.3554771E+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 = 843.70185502
-Hartree energ DENC = -2638.54298584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373709
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00398160
eigenvalues EBANDS = -637.33462650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.35677935 eV
energy without entropy = 0.35279775 energy(sigma->0) = 0.35545215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9603004E+02 (-0.9569919E+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 = 843.70185502
-Hartree energ DENC = -2638.54298584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373709
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02226420
eigenvalues EBANDS = -733.38294757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67325912 eV
energy without entropy = -95.69552332 energy(sigma->0) = -95.68068052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4555786E+01 (-0.4545107E+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 = 843.70185502
-Hartree energ DENC = -2638.54298584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373709
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02767135
eigenvalues EBANDS = -737.94414062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22904502 eV
energy without entropy = -100.25671637 energy(sigma->0) = -100.23826880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9036498E-01 (-0.9033189E-01)
number of electron 50.0000126 magnetization
augmentation part 2.6711590 magnetization
Broyden mixing:
rms(total) = 0.22197E+01 rms(broyden)= 0.22187E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2638.54298584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373709
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734792
eigenvalues EBANDS = -738.03418216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31941000 eV
energy without entropy = -100.34675791 energy(sigma->0) = -100.32852597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8648082E+01 (-0.3093294E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1083426 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2741.67312008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57817546
PAW double counting = 3101.86064051 -3040.27449966
entropy T*S EENTRO = 0.02370606
eigenvalues EBANDS = -631.52323689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67132839 eV
energy without entropy = -91.69503445 energy(sigma->0) = -91.67923041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8173342E+00 (-0.1825535E+00)
number of electron 50.0000102 magnetization
augmentation part 2.0205671 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1448 1.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2767.85639137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66974821
PAW double counting = 4726.05252286 -4664.57574722
entropy T*S EENTRO = 0.02236124
eigenvalues EBANDS = -606.50349415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85399421 eV
energy without entropy = -90.87635545 energy(sigma->0) = -90.86144796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807280E+00 (-0.5554175E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0442130 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16928E+00
rms(prec ) = 0.22991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2005 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2782.61356445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89786201
PAW double counting = 5431.23785098 -5369.76066969
entropy T*S EENTRO = 0.02199044
eigenvalues EBANDS = -592.59374167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47326617 eV
energy without entropy = -90.49525661 energy(sigma->0) = -90.48059631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8550036E-01 (-0.1355716E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0475373 magnetization
Broyden mixing:
rms(total) = 0.42832E-01 rms(broyden)= 0.42809E-01
rms(prec ) = 0.84711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.3976 1.1058 1.1058 1.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2798.60029171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93548513
PAW double counting = 5741.78754583 -5680.36627942
entropy T*S EENTRO = 0.02175139
eigenvalues EBANDS = -577.50298324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38776581 eV
energy without entropy = -90.40951720 energy(sigma->0) = -90.39501627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4882721E-02 (-0.4861933E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0367488 magnetization
Broyden mixing:
rms(total) = 0.32910E-01 rms(broyden)= 0.32895E-01
rms(prec ) = 0.54760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.2487 2.2487 0.9237 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2807.35135115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31051453
PAW double counting = 5780.95535664 -5719.54909129
entropy T*S EENTRO = 0.02143760
eigenvalues EBANDS = -569.10675562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38288309 eV
energy without entropy = -90.40432069 energy(sigma->0) = -90.39002896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3744438E-02 (-0.7886824E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0401006 magnetization
Broyden mixing:
rms(total) = 0.11671E-01 rms(broyden)= 0.11668E-01
rms(prec ) = 0.31034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
2.6572 2.0694 1.0724 1.0724 1.1930 1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2807.86266292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23412283
PAW double counting = 5723.47598557 -5662.03436502
entropy T*S EENTRO = 0.02140738
eigenvalues EBANDS = -568.55812159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38662753 eV
energy without entropy = -90.40803491 energy(sigma->0) = -90.39376332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2881459E-02 (-0.6224285E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0433915 magnetization
Broyden mixing:
rms(total) = 0.13103E-01 rms(broyden)= 0.13096E-01
rms(prec ) = 0.23602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.6430 2.6430 0.9755 1.1473 1.1473 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2810.36626410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31274773
PAW double counting = 5725.61148611 -5664.15954876
entropy T*S EENTRO = 0.02117046
eigenvalues EBANDS = -566.14610663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38950899 eV
energy without entropy = -90.41067944 energy(sigma->0) = -90.39656581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2745048E-02 (-0.1827800E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0414835 magnetization
Broyden mixing:
rms(total) = 0.82427E-02 rms(broyden)= 0.82406E-02
rms(prec ) = 0.15091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
3.3704 2.5154 2.0800 0.9313 1.0803 1.0803 1.0530 1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2811.42040620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31033926
PAW double counting = 5709.56218159 -5648.10738784
entropy T*S EENTRO = 0.02113626
eigenvalues EBANDS = -565.09512331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39225403 eV
energy without entropy = -90.41339029 energy(sigma->0) = -90.39929945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3126598E-02 (-0.1263319E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0402420 magnetization
Broyden mixing:
rms(total) = 0.68151E-02 rms(broyden)= 0.68130E-02
rms(prec ) = 0.10035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
4.2652 2.4504 2.4504 1.1629 1.1629 1.0634 0.8925 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2812.91998709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35294573
PAW double counting = 5721.41360667 -5659.95879057
entropy T*S EENTRO = 0.02103032
eigenvalues EBANDS = -563.64119191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39538063 eV
energy without entropy = -90.41641095 energy(sigma->0) = -90.40239074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1856025E-02 (-0.3300133E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0395612 magnetization
Broyden mixing:
rms(total) = 0.48089E-02 rms(broyden)= 0.48081E-02
rms(prec ) = 0.70050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
5.2572 2.6775 2.3810 1.5258 1.0518 1.0518 1.0891 1.0891 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.39539220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36342433
PAW double counting = 5722.29002036 -5660.83714665
entropy T*S EENTRO = 0.02097370
eigenvalues EBANDS = -563.17612242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39723666 eV
energy without entropy = -90.41821035 energy(sigma->0) = -90.40422789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1443065E-02 (-0.9148697E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0417722 magnetization
Broyden mixing:
rms(total) = 0.39250E-02 rms(broyden)= 0.39200E-02
rms(prec ) = 0.53393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
5.8779 2.7867 2.5817 1.7568 1.0256 1.0256 1.1352 1.1352 1.0230 0.9649
0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.23591107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34301096
PAW double counting = 5715.29323316 -5653.83587847
entropy T*S EENTRO = 0.02098361
eigenvalues EBANDS = -563.32112413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867972 eV
energy without entropy = -90.41966334 energy(sigma->0) = -90.40567426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6090751E-03 (-0.1492686E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0413606 magnetization
Broyden mixing:
rms(total) = 0.22587E-02 rms(broyden)= 0.22583E-02
rms(prec ) = 0.28510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
6.0960 2.8474 2.2680 2.1246 1.0508 1.0508 1.1611 1.1611 1.0351 1.0351
0.9017 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.33187330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34569316
PAW double counting = 5718.11837032 -5656.66276628
entropy T*S EENTRO = 0.02100486
eigenvalues EBANDS = -563.22672377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39928880 eV
energy without entropy = -90.42029366 energy(sigma->0) = -90.40629042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2623991E-03 (-0.6776415E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0411785 magnetization
Broyden mixing:
rms(total) = 0.73372E-03 rms(broyden)= 0.73245E-03
rms(prec ) = 0.11513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.0604 3.5246 2.5503 2.2569 1.0600 1.0600 1.4576 1.1487 1.1487 1.0544
1.0544 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.28571273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34250946
PAW double counting = 5718.62805231 -5657.17219126
entropy T*S EENTRO = 0.02098078
eigenvalues EBANDS = -563.27019597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39955120 eV
energy without entropy = -90.42053197 energy(sigma->0) = -90.40654479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2000492E-03 (-0.3022222E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0409176 magnetization
Broyden mixing:
rms(total) = 0.52206E-03 rms(broyden)= 0.52132E-03
rms(prec ) = 0.72005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
7.2568 3.9403 2.5952 2.2136 1.5878 1.0660 1.0660 1.1011 1.1011 1.1175
1.1175 0.9617 0.8853 0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.31588829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34421331
PAW double counting = 5720.78102365 -5659.32564777
entropy T*S EENTRO = 0.02097005
eigenvalues EBANDS = -563.24142840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39975125 eV
energy without entropy = -90.42072129 energy(sigma->0) = -90.40674126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3750615E-04 (-0.3131987E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0409018 magnetization
Broyden mixing:
rms(total) = 0.46424E-03 rms(broyden)= 0.46419E-03
rms(prec ) = 0.60949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9732
7.4844 4.1872 2.5617 2.5617 1.9834 1.0712 1.0712 1.1923 1.1923 1.3718
1.1325 1.1325 0.8943 0.8809 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.30970319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34393007
PAW double counting = 5720.41164436 -5658.95617205
entropy T*S EENTRO = 0.02098162
eigenvalues EBANDS = -563.24747578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39978875 eV
energy without entropy = -90.42077037 energy(sigma->0) = -90.40678263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5557135E-04 (-0.1156289E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0409376 magnetization
Broyden mixing:
rms(total) = 0.30582E-03 rms(broyden)= 0.30558E-03
rms(prec ) = 0.39451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
7.7308 4.5143 2.7780 2.7780 2.0856 1.5832 1.0666 1.0666 1.0544 1.0544
1.1077 1.1077 0.9202 0.9202 0.9077 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.29142563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34336987
PAW double counting = 5719.34516216 -5657.88946288
entropy T*S EENTRO = 0.02099387
eigenvalues EBANDS = -563.26548792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984432 eV
energy without entropy = -90.42083819 energy(sigma->0) = -90.40684228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4237381E-05 (-0.2926488E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0409376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.70185502
-Hartree energ DENC = -2813.29093319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34336063
PAW double counting = 5719.37798376 -5657.92223731
entropy T*S EENTRO = 0.02098245
eigenvalues EBANDS = -563.26601111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984856 eV
energy without entropy = -90.42083101 energy(sigma->0) = -90.40684271
--------------------------------------------------------------------------------------------------------
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 -79.7183 2 -79.6895 3 -79.6088 4 -79.6503 5 -93.1166
6 -93.1205 7 -92.9575 8 -92.8408 9 -39.6767 10 -39.6309
11 -39.6392 12 -39.6473 13 -39.5511 14 -39.6180 15 -39.8135
16 -39.7903 17 -39.8316 18 -43.9854
E-fermi : -5.8090 XC(G=0): -2.6725 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -24.0067 2.00000
3 -23.6620 2.00000
4 -23.3414 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
13.687 -16.771 -0.032 -0.015 0.003 0.040 0.019 -0.004
-16.771 20.579 0.041 0.019 -0.004 -0.052 -0.024 0.005
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-0.015 0.019 0.026 -10.267 0.069 -0.035 12.685 -0.092
0.003 -0.004 -0.047 0.069 -10.338 0.063 -0.092 12.779
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total augmentation occupancy for first ion, spin component: 1
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0.111 0.104 2.278 -0.051 0.094 0.283 -0.035 0.064
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-0.004 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -20.12639 866.33724 -2.51105 8.53529 -167.17277 -602.77923
Hartree 729.14331 1310.26177 773.89512 -29.95682 -96.96512 -428.96565
E(xc) -204.16394 -203.49735 -204.32281 0.19625 -0.18296 -0.32625
Local -1287.68241 -2731.56934 -1363.60294 34.47181 255.80352 1017.47063
n-local 16.78042 16.64737 16.18534 0.24661 -0.32045 -0.27502
augment 7.16623 6.51778 8.05446 -0.78701 0.41154 0.54199
Kinetic 748.22674 724.70746 761.56294 -12.88893 8.52012 14.35058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1229854 -3.0620174 -3.2058879 -0.1828066 0.0938848 0.0170472
in kB -5.0035765 -4.9058948 -5.1364009 -0.2928886 0.1504202 0.0273126
external PRESSURE = -5.0152907 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.158E+03 0.516E+02 0.405E+02 -.172E+03 -.577E+02 -.130E+01 0.131E+02 0.617E+01 0.144E-03 -.132E-03 0.486E-03
-.116E+02 -.412E+02 0.125E+03 -.478E+01 0.369E+02 -.136E+03 0.164E+02 0.428E+01 0.104E+02 0.734E-03 0.323E-03 0.168E-03
0.166E+02 0.704E+02 -.163E+03 -.611E+01 -.755E+02 0.180E+03 -.105E+02 0.509E+01 -.165E+02 0.190E-03 -.624E-03 0.625E-03
0.105E+03 -.145E+03 0.525E+02 -.135E+03 0.142E+03 -.739E+02 0.301E+02 0.306E+01 0.214E+02 -.619E-03 0.699E-03 -.235E-03
0.939E+02 0.145E+03 -.138E+01 -.967E+02 -.148E+03 0.109E+01 0.278E+01 0.237E+01 0.257E+00 -.943E-03 -.987E-05 0.133E-02
-.155E+03 0.624E+02 0.313E+02 0.159E+03 -.631E+02 -.314E+02 -.396E+01 0.723E+00 0.826E-01 0.124E-02 -.878E-04 0.208E-04
0.864E+02 -.492E+02 -.140E+03 -.881E+02 0.509E+02 0.142E+03 0.171E+01 -.173E+01 -.238E+01 0.176E-03 -.171E-04 -.501E-03
-.488E+02 -.141E+03 0.460E+02 0.492E+02 0.145E+03 -.462E+02 -.276E+00 -.317E+01 0.185E+00 0.422E-04 0.852E-03 0.730E-04
0.319E+01 0.453E+02 -.222E+02 -.286E+01 -.480E+02 0.237E+02 -.342E+00 0.277E+01 -.151E+01 -.740E-04 -.981E-04 0.113E-03
0.440E+02 0.168E+02 0.265E+02 -.465E+02 -.168E+02 -.283E+02 0.252E+01 -.367E-01 0.189E+01 -.107E-03 -.484E-04 0.979E-04
-.295E+02 0.284E+02 0.353E+02 0.308E+02 -.301E+02 -.377E+02 -.127E+01 0.171E+01 0.240E+01 0.828E-04 -.800E-04 -.267E-04
-.440E+02 -.222E+00 -.269E+02 0.461E+02 0.803E+00 0.292E+02 -.210E+01 -.621E+00 -.224E+01 0.931E-04 -.214E-04 0.598E-04
0.487E+02 -.593E+00 -.180E+02 -.519E+02 0.241E+00 0.183E+02 0.317E+01 0.317E+00 -.328E+00 -.665E-04 -.105E-04 -.258E-05
-.929E+01 -.193E+02 -.449E+02 0.107E+02 0.204E+02 0.475E+02 -.140E+01 -.104E+01 -.264E+01 0.237E-04 0.405E-04 0.385E-04
0.235E+02 -.294E+02 0.219E+02 -.262E+02 0.308E+02 -.229E+02 0.266E+01 -.141E+01 0.986E+00 0.340E-04 0.783E-04 0.370E-04
-.309E+02 -.187E+02 0.276E+02 0.332E+02 0.193E+02 -.295E+02 -.231E+01 -.593E+00 0.198E+01 -.181E-04 0.809E-04 -.761E-05
-.204E+02 -.284E+02 -.250E+02 0.212E+02 0.295E+02 0.277E+02 -.789E+00 -.111E+01 -.270E+01 -.412E-04 0.746E-04 0.243E-04
-.607E+02 -.725E+02 0.518E+01 0.672E+02 0.774E+02 -.602E+01 -.652E+01 -.503E+01 0.922E+00 -.469E-03 -.228E-03 0.671E-04
-----------------------------------------------------------------------------------------------
-.286E+02 -.187E+02 -.184E+02 0.568E-13 -.142E-13 -.124E-13 0.286E+02 0.187E+02 0.184E+02 0.421E-03 0.791E-03 0.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59691 2.61225 4.91238 -0.006634 -0.012798 0.018234
5.29622 4.90485 3.67120 0.019000 -0.025326 -0.000531
3.13857 3.56961 6.99199 0.010381 -0.010630 -0.047399
2.62605 6.09030 6.03832 0.014529 0.131972 -0.041651
3.27046 2.39204 5.85342 0.038284 0.043371 -0.029207
5.83421 3.47945 4.28768 0.037583 0.036292 -0.026172
2.45948 5.04074 7.30280 -0.019293 -0.019485 0.008902
5.58962 6.52325 3.57687 0.050008 0.001114 -0.001703
3.43024 1.09114 6.55992 -0.010004 0.044160 -0.021107
2.07355 2.40708 4.96424 0.001714 -0.027825 0.029151
6.42390 2.68521 3.18042 -0.000394 -0.033161 0.009662
6.83269 3.77859 5.35487 -0.006825 -0.040072 0.029407
0.99136 4.88410 7.45819 -0.003401 -0.034425 0.017890
3.12455 5.54015 8.53705 0.003257 0.044383 -0.009482
4.34584 7.19223 3.11857 -0.069698 0.039635 -0.040897
6.70389 6.80556 2.62213 -0.031614 -0.010496 0.032581
5.95934 7.06373 4.92617 -0.014705 -0.025398 -0.008541
3.40398 6.66491 5.95436 -0.012189 -0.101311 0.080860
-----------------------------------------------------------------------------------
total drift: 0.007316 -0.008216 -0.006028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3998485606 eV
energy without entropy= -90.4208310119 energy(sigma->0) = -90.40684271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.220
2 1.235 2.972 0.005 4.212
3 1.238 2.969 0.005 4.212
4 1.243 2.948 0.010 4.202
5 0.670 0.955 0.306 1.932
6 0.670 0.959 0.310 1.939
7 0.675 0.961 0.299 1.935
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 159.079
User time (sec): 158.287
System time (sec): 0.792
Elapsed time (sec): 159.276
Maximum memory used (kb): 888692.
Average memory used (kb): N/A
Minor page faults: 137629
Major page faults: 0
Voluntary context switches: 2856