./iterations/neb0_image06_iter240_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 07:42:18
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 0.475 0.232 0.491- 6 1.63 5 1.65
2 0.578 0.483 0.489- 8 1.64 6 1.64
3 0.287 0.352 0.649- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.73
5 0.329 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.65
6 0.607 0.324 0.463- 12 1.48 11 1.49 1 1.63 2 1.64
7 0.284 0.515 0.650- 14 1.48 13 1.50 3 1.63 4 1.66
8 0.489 0.614 0.449- 16 1.48 17 1.51 2 1.64 4 1.73
9 0.335 0.108 0.664- 5 1.47
10 0.228 0.188 0.460- 5 1.48
11 0.649 0.309 0.320- 6 1.49
12 0.714 0.287 0.560- 6 1.48
13 0.146 0.547 0.701- 7 1.50
14 0.384 0.574 0.742- 7 1.48
15 0.389 0.811 0.525-
16 0.473 0.640 0.304- 8 1.48
17 0.591 0.718 0.493- 8 1.51
18 0.322 0.776 0.504-
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)
0.474785720 0.232233410 0.490607260
0.578471740 0.482784780 0.488728320
0.287087770 0.351867540 0.648738420
0.328926230 0.577511920 0.503027200
0.328536470 0.216855900 0.564618470
0.607428540 0.323573380 0.462778900
0.283614750 0.515173440 0.650301200
0.489326210 0.614375740 0.449350720
0.335446160 0.107729750 0.663523720
0.227652460 0.188401500 0.460117060
0.649330830 0.309370610 0.320412940
0.713874560 0.287201720 0.559723910
0.146058510 0.547054280 0.700931820
0.384294090 0.574167510 0.741860520
0.389010350 0.810643700 0.525225930
0.472573940 0.640499620 0.304327450
0.591269770 0.717539990 0.492600540
0.322397870 0.775533160 0.504183800
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)
0.47478572 0.23223341 0.49060726
0.57847174 0.48278478 0.48872832
0.28708777 0.35186754 0.64873842
0.32892623 0.57751192 0.50302720
0.32853647 0.21685590 0.56461847
0.60742854 0.32357338 0.46277890
0.28361475 0.51517344 0.65030120
0.48932621 0.61437574 0.44935072
0.33544616 0.10772975 0.66352372
0.22765246 0.18840150 0.46011706
0.64933083 0.30937061 0.32041294
0.71387456 0.28720172 0.55972391
0.14605851 0.54705428 0.70093182
0.38429409 0.57416751 0.74186052
0.38901035 0.81064370 0.52522593
0.47257394 0.64049962 0.30432745
0.59126977 0.71753999 0.49260054
0.32239787 0.77553316 0.50418380
position of ions in cartesian coordinates (Angst):
4.74785720 2.32233410 4.90607260
5.78471740 4.82784780 4.88728320
2.87087770 3.51867540 6.48738420
3.28926230 5.77511920 5.03027200
3.28536470 2.16855900 5.64618470
6.07428540 3.23573380 4.62778900
2.83614750 5.15173440 6.50301200
4.89326210 6.14375740 4.49350720
3.35446160 1.07729750 6.63523720
2.27652460 1.88401500 4.60117060
6.49330830 3.09370610 3.20412940
7.13874560 2.87201720 5.59723910
1.46058510 5.47054280 7.00931820
3.84294090 5.74167510 7.41860520
3.89010350 8.10643700 5.25225930
4.72573940 6.40499620 3.04327450
5.91269770 7.17539990 4.92600540
3.22397870 7.75533160 5.04183800
--------------------------------------------------------------------------------------------------------
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 4064 (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 : 640
total energy-change (2. order) : 0.3701442E+03 (-0.1435046E+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 = 1147.47094587
-Hartree energ DENC = -2939.97309753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42500844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01086503
eigenvalues EBANDS = -270.49260922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.14420053 eV
energy without entropy = 370.15506556 energy(sigma->0) = 370.14782221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3660654E+03 (-0.3539489E+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 = 1147.47094587
-Hartree energ DENC = -2939.97309753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42500844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00339453
eigenvalues EBANDS = -636.57225852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.07881078 eV
energy without entropy = 4.07541625 energy(sigma->0) = 4.07767927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9939882E+02 (-0.9903295E+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 = 1147.47094587
-Hartree energ DENC = -2939.97309753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42500844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952032
eigenvalues EBANDS = -735.98720078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32000569 eV
energy without entropy = -95.33952601 energy(sigma->0) = -95.32651246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4765390E+01 (-0.4749904E+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 = 1147.47094587
-Hartree energ DENC = -2939.97309753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42500844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02924108
eigenvalues EBANDS = -740.76231135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08539550 eV
energy without entropy = -100.11463657 energy(sigma->0) = -100.09514252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9925224E-01 (-0.9919992E-01)
number of electron 50.0000076 magnetization
augmentation part 2.6824502 magnetization
Broyden mixing:
rms(total) = 0.22450E+01 rms(broyden)= 0.22441E+01
rms(prec ) = 0.27465E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -2939.97309753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42500844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02879293
eigenvalues EBANDS = -740.86111544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18464774 eV
energy without entropy = -100.21344067 energy(sigma->0) = -100.19424538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8517272E+01 (-0.3012013E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1144567 magnetization
Broyden mixing:
rms(total) = 0.11755E+01 rms(broyden)= 0.11752E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3040.71807480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11541350
PAW double counting = 3125.61147228 -3063.95806051
entropy T*S EENTRO = 0.01786913
eigenvalues EBANDS = -636.84209267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66737600 eV
energy without entropy = -91.68524513 energy(sigma->0) = -91.67333238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8230114E+00 (-0.1729324E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0253996 magnetization
Broyden mixing:
rms(total) = 0.47987E+00 rms(broyden)= 0.47980E+00
rms(prec ) = 0.58468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1215 1.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3066.89079432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20587492
PAW double counting = 4795.78678795 -4734.24385625
entropy T*S EENTRO = 0.01552970
eigenvalues EBANDS = -611.82400371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84436463 eV
energy without entropy = -90.85989433 energy(sigma->0) = -90.84954120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3728631E+00 (-0.5632419E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0484845 magnetization
Broyden mixing:
rms(total) = 0.16550E+00 rms(broyden)= 0.16549E+00
rms(prec ) = 0.22618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1816 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3082.20737591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43576653
PAW double counting = 5522.83337436 -5461.28458614
entropy T*S EENTRO = 0.01421954
eigenvalues EBANDS = -597.36899699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47150154 eV
energy without entropy = -90.48572108 energy(sigma->0) = -90.47624138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8712986E-01 (-0.1277073E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0490651 magnetization
Broyden mixing:
rms(total) = 0.42828E-01 rms(broyden)= 0.42806E-01
rms(prec ) = 0.86656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.3902 1.0876 1.0876 1.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3098.48085563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43922753
PAW double counting = 5817.38699360 -5755.89395333
entropy T*S EENTRO = 0.01404346
eigenvalues EBANDS = -581.95592438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38437168 eV
energy without entropy = -90.39841514 energy(sigma->0) = -90.38905283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9893593E-02 (-0.3642816E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0402893 magnetization
Broyden mixing:
rms(total) = 0.28811E-01 rms(broyden)= 0.28801E-01
rms(prec ) = 0.54313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
2.4971 2.4971 0.9579 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3107.38890778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79094328
PAW double counting = 5837.54520472 -5776.06357493
entropy T*S EENTRO = 0.01420976
eigenvalues EBANDS = -573.37845021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37447809 eV
energy without entropy = -90.38868785 energy(sigma->0) = -90.37921468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4254312E-02 (-0.1021000E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0466674 magnetization
Broyden mixing:
rms(total) = 0.15504E-01 rms(broyden)= 0.15495E-01
rms(prec ) = 0.31197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
2.6819 2.0143 1.4414 0.9886 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3109.98641018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75236216
PAW double counting = 5756.34935471 -5694.82559052
entropy T*S EENTRO = 0.01428812
eigenvalues EBANDS = -570.78883376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37873240 eV
energy without entropy = -90.39302052 energy(sigma->0) = -90.38349511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2151044E-02 (-0.2667897E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0440609 magnetization
Broyden mixing:
rms(total) = 0.83430E-02 rms(broyden)= 0.83404E-02
rms(prec ) = 0.20212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
3.3433 2.5266 1.9100 1.1139 1.1139 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3112.56411434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85500963
PAW double counting = 5782.71617790 -5721.19702700
entropy T*S EENTRO = 0.01428210
eigenvalues EBANDS = -568.31130881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38088344 eV
energy without entropy = -90.39516555 energy(sigma->0) = -90.38564415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4081637E-02 (-0.1921090E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0451089 magnetization
Broyden mixing:
rms(total) = 0.71562E-02 rms(broyden)= 0.71540E-02
rms(prec ) = 0.12055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
3.4605 2.3257 2.3257 0.9363 1.1179 1.1179 1.0626 1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3114.31836379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85163608
PAW double counting = 5766.23017604 -5704.69803927
entropy T*S EENTRO = 0.01430190
eigenvalues EBANDS = -566.57077311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38496508 eV
energy without entropy = -90.39926698 energy(sigma->0) = -90.38973238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2576731E-02 (-0.6407380E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0443095 magnetization
Broyden mixing:
rms(total) = 0.30695E-02 rms(broyden)= 0.30666E-02
rms(prec ) = 0.67326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
5.0243 2.6450 2.2490 0.9145 1.1597 1.1380 1.1380 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.00906537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86809692
PAW double counting = 5774.39729741 -5712.86887048
entropy T*S EENTRO = 0.01432027
eigenvalues EBANDS = -565.89541762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38754181 eV
energy without entropy = -90.40186208 energy(sigma->0) = -90.39231524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2470154E-02 (-0.3904624E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0437489 magnetization
Broyden mixing:
rms(total) = 0.35091E-02 rms(broyden)= 0.35080E-02
rms(prec ) = 0.52690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
5.8853 2.7159 2.3441 1.7997 1.1008 1.1008 0.9308 0.9308 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.45762719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87141916
PAW double counting = 5777.79390823 -5716.26715013
entropy T*S EENTRO = 0.01432192
eigenvalues EBANDS = -565.45098102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39001197 eV
energy without entropy = -90.40433389 energy(sigma->0) = -90.39478594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1459863E-02 (-0.2111444E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0437320 magnetization
Broyden mixing:
rms(total) = 0.18094E-02 rms(broyden)= 0.18084E-02
rms(prec ) = 0.28235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
6.7323 3.1903 2.5551 1.9446 1.0811 1.0811 1.2967 1.1443 1.1443 0.8925
0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.52519218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86809098
PAW double counting = 5778.04972363 -5716.52334583
entropy T*S EENTRO = 0.01431538
eigenvalues EBANDS = -565.38116087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39147183 eV
energy without entropy = -90.40578720 energy(sigma->0) = -90.39624362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8583049E-03 (-0.1632758E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0444022 magnetization
Broyden mixing:
rms(total) = 0.15887E-02 rms(broyden)= 0.15877E-02
rms(prec ) = 0.20605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0140
7.1359 3.5231 2.5573 2.1239 1.6255 1.0402 1.0402 1.1307 1.1307 0.9761
0.9761 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.39226697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85920127
PAW double counting = 5775.77404726 -5714.24613189
entropy T*S EENTRO = 0.01430655
eigenvalues EBANDS = -565.50758341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39233013 eV
energy without entropy = -90.40663668 energy(sigma->0) = -90.39709898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2455516E-03 (-0.2544821E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0442859 magnetization
Broyden mixing:
rms(total) = 0.82764E-03 rms(broyden)= 0.82755E-03
rms(prec ) = 0.10699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0566
7.5121 3.9356 2.5724 2.5724 1.6733 1.1033 1.1033 1.1487 1.1487 1.1539
1.0107 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.38951280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85932805
PAW double counting = 5775.28529766 -5713.75757969
entropy T*S EENTRO = 0.01430796
eigenvalues EBANDS = -565.51051393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39257569 eV
energy without entropy = -90.40688365 energy(sigma->0) = -90.39734501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1127994E-03 (-0.3009411E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0440986 magnetization
Broyden mixing:
rms(total) = 0.48091E-03 rms(broyden)= 0.48009E-03
rms(prec ) = 0.63841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
7.5056 4.1901 2.5743 2.4180 1.6884 1.1109 1.1109 1.1541 1.1541 1.1564
1.1564 0.9302 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.38289665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85929270
PAW double counting = 5775.55762927 -5714.02990970
entropy T*S EENTRO = 0.01431006
eigenvalues EBANDS = -565.51721124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39268849 eV
energy without entropy = -90.40699854 energy(sigma->0) = -90.39745850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1814939E-04 (-0.3402999E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0441350 magnetization
Broyden mixing:
rms(total) = 0.31070E-03 rms(broyden)= 0.31065E-03
rms(prec ) = 0.41364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.7570 4.5356 2.6396 2.6396 1.7762 1.4789 1.1397 1.1397 1.1143 1.1143
1.0704 1.0704 0.9404 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.37876668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85907482
PAW double counting = 5775.66582048 -5714.13803388
entropy T*S EENTRO = 0.01430823
eigenvalues EBANDS = -565.52120668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39270663 eV
energy without entropy = -90.40701487 energy(sigma->0) = -90.39747605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2320288E-04 (-0.3798056E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0441681 magnetization
Broyden mixing:
rms(total) = 0.13056E-03 rms(broyden)= 0.13020E-03
rms(prec ) = 0.18166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.8931 4.7403 2.8740 2.5327 1.8168 1.8168 1.2002 1.2002 1.0974 1.0974
1.1454 1.1454 0.9720 0.9720 0.9191 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.37666345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85908627
PAW double counting = 5775.65696385 -5714.12917388
entropy T*S EENTRO = 0.01430730
eigenvalues EBANDS = -565.52334699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39272984 eV
energy without entropy = -90.40703714 energy(sigma->0) = -90.39749894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8458560E-05 (-0.1116872E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0441681 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.47094587
-Hartree energ DENC = -3115.38521190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85959150
PAW double counting = 5775.82685756 -5714.29917985
entropy T*S EENTRO = 0.01430814
eigenvalues EBANDS = -565.51520081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39273830 eV
energy without entropy = -90.40704644 energy(sigma->0) = -90.39750768
--------------------------------------------------------------------------------------------------------
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 -79.7515 2 -79.6693 3 -79.7467 4 -79.5567 5 -93.1469
6 -93.0901 7 -93.1257 8 -93.3721 9 -39.6864 10 -39.7091
11 -39.6566 12 -39.6246 13 -39.7271 14 -39.5721 15 -40.5662
16 -39.7247 17 -39.6802 18 -40.7607
E-fermi : -5.6875 XC(G=0): -2.5622 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.8120 2.00000
3 -23.7069 2.00000
4 -23.1668 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.775 20.585 0.047 0.027 -0.006 -0.059 -0.034 0.007
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-0.021 0.027 0.011 -10.251 0.051 -0.015 12.664 -0.068
0.005 -0.006 -0.048 0.051 -10.365 0.065 -0.068 12.816
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total augmentation occupancy for first ion, spin component: 1
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0.131 0.119 2.278 -0.029 0.101 0.286 -0.016 0.067
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 456.37815 1284.35528 -593.26463 -33.96598 -89.12555 -566.64935
Hartree 1089.64574 1719.05959 306.67555 -34.28755 -61.87727 -375.74842
E(xc) -204.20792 -203.78638 -204.98001 -0.03252 0.04105 -0.44803
Local -2118.55622 -3562.34503 -308.22914 68.86390 151.02410 927.61769
n-local 15.60419 14.48512 15.39351 1.95890 -1.61215 0.30079
augment 7.16417 6.91870 7.97744 -0.24793 0.16369 0.48130
Kinetic 739.85448 735.27495 766.08473 -4.76664 1.94220 15.92824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5843664 1.4952799 -2.8094907 -2.4778330 0.5560858 1.4822145
in kB -10.5493225 2.3957035 -4.5013023 -3.9699279 0.8909481 2.3747704
external PRESSURE = -4.2183071 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
-----------------------------------------------------------------------------------------------
-.499E+02 0.187E+03 0.747E+02 0.517E+02 -.202E+03 -.834E+02 -.208E+01 0.149E+02 0.876E+01 -.645E-04 -.388E-03 -.123E-03
-.189E+03 -.661E+02 -.408E+01 0.202E+03 0.721E+02 0.172E+02 -.132E+02 -.632E+01 -.133E+02 -.360E-04 0.157E-03 0.138E-03
0.132E+03 0.710E+02 -.164E+03 -.140E+03 -.774E+02 0.180E+03 0.797E+01 0.614E+01 -.163E+02 -.634E-04 -.692E-04 0.253E-03
0.148E+03 -.117E+03 0.980E+02 -.165E+03 0.122E+03 -.117E+03 0.174E+02 -.512E+01 0.191E+02 -.316E-04 0.176E-03 -.121E-03
0.975E+02 0.154E+03 -.591E+01 -.998E+02 -.158E+03 0.615E+01 0.240E+01 0.323E+01 -.199E+00 0.527E-04 0.159E-03 0.167E-03
-.168E+03 0.781E+02 0.602E+02 0.171E+03 -.782E+02 -.609E+02 -.272E+01 0.236E+00 0.636E+00 -.176E-03 -.802E-04 0.159E-05
0.957E+02 -.916E+02 -.140E+03 -.948E+02 0.935E+02 0.143E+03 -.833E+00 -.164E+01 -.321E+01 0.144E-04 -.277E-03 0.608E-04
-.510E+02 -.154E+03 0.853E+02 0.563E+02 0.155E+03 -.900E+02 -.586E+01 -.827E+00 0.474E+01 -.890E-04 0.755E-04 -.157E-04
0.666E+01 0.408E+02 -.325E+02 -.647E+01 -.434E+02 0.348E+02 -.143E+00 0.240E+01 -.220E+01 -.336E-06 -.787E-04 0.526E-04
0.394E+02 0.231E+02 0.314E+02 -.417E+02 -.237E+02 -.337E+02 0.219E+01 0.636E+00 0.228E+01 -.522E-05 -.251E-04 -.232E-04
-.270E+02 0.126E+02 0.480E+02 0.278E+02 -.130E+02 -.509E+02 -.893E+00 0.263E+00 0.302E+01 0.238E-04 -.319E-04 -.917E-04
-.448E+02 0.183E+02 -.239E+02 0.472E+02 -.191E+02 0.260E+02 -.229E+01 0.749E+00 -.211E+01 0.450E-04 -.154E-04 0.499E-04
0.451E+02 -.173E+02 -.259E+02 -.478E+02 0.181E+02 0.265E+02 0.285E+01 -.591E+00 -.115E+01 -.265E-04 0.252E-05 0.693E-04
-.170E+02 -.250E+02 -.493E+02 0.192E+02 0.261E+02 0.516E+02 -.214E+01 -.130E+01 -.194E+01 0.202E-04 0.499E-04 0.682E-04
-.122E+02 -.361E+02 -.812E+01 0.153E+02 0.386E+02 0.924E+01 -.387E+01 -.219E+01 -.135E+01 0.137E-04 0.518E-04 0.134E-04
-.197E+01 -.203E+02 0.525E+02 0.146E+01 0.208E+02 -.557E+02 0.326E+00 -.610E+00 0.313E+01 -.115E-05 0.569E-04 -.669E-04
-.350E+02 -.394E+02 -.434E+01 0.363E+02 0.415E+02 0.552E+01 -.219E+01 -.194E+01 -.735E+00 -.463E-04 0.661E-04 -.138E-04
0.305E+02 -.281E+02 0.760E+01 -.339E+02 0.269E+02 -.858E+01 0.412E+01 0.211E+01 0.120E+01 0.813E-05 0.216E-04 0.826E-05
-----------------------------------------------------------------------------------------------
-.102E+01 -.102E+02 -.422E+00 -.107E-12 -.462E-13 0.497E-13 0.104E+01 0.102E+02 0.416E+00 -.362E-03 -.148E-03 0.427E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74786 2.32233 4.90607 -0.234296 -0.098375 0.021962
5.78472 4.82785 4.88728 -0.020157 -0.306384 -0.090830
2.87088 3.51868 6.48738 0.123903 -0.247797 -0.107353
3.28926 5.77512 5.03027 0.941181 -0.206039 -0.193369
3.28536 2.16856 5.64618 0.147581 0.055484 0.042664
6.07429 3.23573 4.62779 0.266075 0.130643 -0.036164
2.83615 5.15173 6.50301 0.123392 0.227637 0.170720
4.89326 6.14376 4.49351 -0.489981 -0.327576 -0.046910
3.35446 1.07730 6.63524 0.051294 -0.188319 0.110820
2.27652 1.88401 4.60117 -0.094639 0.034108 -0.104710
6.49331 3.09371 3.20413 -0.029729 -0.173743 0.052279
7.13875 2.87202 5.59724 0.042615 -0.125803 -0.048233
1.46059 5.47054 7.00932 0.142773 0.216515 -0.461365
3.84294 5.74168 7.41861 0.083311 -0.163337 0.347623
3.89010 8.10644 5.25226 -0.768127 0.325385 -0.218853
4.72574 6.40500 3.04327 -0.176253 -0.167032 -0.103924
5.91270 7.17540 4.92601 -0.836903 0.111217 0.441314
3.22398 7.75533 5.04184 0.727957 0.903418 0.224329
-----------------------------------------------------------------------------------
total drift: 0.020041 -0.022890 -0.005959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3927382964 eV
energy without entropy= -90.4070464360 energy(sigma->0) = -90.39750768
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.979 0.005 4.218
2 1.238 2.977 0.005 4.221
3 1.237 2.977 0.005 4.219
4 1.246 2.926 0.006 4.178
5 0.673 0.958 0.307 1.938
6 0.674 0.962 0.313 1.949
7 0.673 0.959 0.303 1.934
8 0.670 0.920 0.275 1.865
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.150 0.001 0.000 0.151
--------------------------------------------------
tot 9.17 15.67 1.22 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): 158.990
User time (sec): 158.226
System time (sec): 0.764
Elapsed time (sec): 159.191
Maximum memory used (kb): 884972.
Average memory used (kb): N/A
Minor page faults: 179743
Major page faults: 0
Voluntary context switches: 2800