iterations/neb0_image08_iter145_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 03:14:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.226 0.493- 6 1.64 5 1.64
2 0.581 0.460 0.407- 8 1.64 6 1.65
3 0.321 0.349 0.680- 7 1.65 5 1.65
4 0.376 0.576 0.543- 7 1.64 8 1.64
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.608 0.303 0.448- 11 1.48 12 1.48 1 1.64 2 1.65
7 0.301 0.513 0.674- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.511 0.602 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.328 0.096 0.657- 5 1.49
10 0.217 0.224 0.480- 5 1.49
11 0.662 0.232 0.330- 6 1.48
12 0.704 0.300 0.561- 6 1.48
13 0.158 0.546 0.660- 7 1.48
14 0.362 0.568 0.797- 7 1.48
15 0.326 0.881 0.448- 18 0.75
16 0.465 0.674 0.331- 8 1.48
17 0.607 0.681 0.533- 8 1.49
18 0.279 0.823 0.461- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471327270 0.225754650 0.492975320
0.580799970 0.459978950 0.407273980
0.321164400 0.349451200 0.679516580
0.376152250 0.575620590 0.542820250
0.330812110 0.220578830 0.577114350
0.608483030 0.303014840 0.448080080
0.301277670 0.512746750 0.674099400
0.510535690 0.601612060 0.452028010
0.328237310 0.095523020 0.657341600
0.217141470 0.224086750 0.480365880
0.662282150 0.231766150 0.330206760
0.704352830 0.299640530 0.561138660
0.158001620 0.546400050 0.659558070
0.362469480 0.568277460 0.796625340
0.325659640 0.880734890 0.447886640
0.465134070 0.673978650 0.331020360
0.607192880 0.680573340 0.532500440
0.279062370 0.822779200 0.460506130
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)
0.47132727 0.22575465 0.49297532
0.58079997 0.45997895 0.40727398
0.32116440 0.34945120 0.67951658
0.37615225 0.57562059 0.54282025
0.33081211 0.22057883 0.57711435
0.60848303 0.30301484 0.44808008
0.30127767 0.51274675 0.67409940
0.51053569 0.60161206 0.45202801
0.32823731 0.09552302 0.65734160
0.21714147 0.22408675 0.48036588
0.66228215 0.23176615 0.33020676
0.70435283 0.29964053 0.56113866
0.15800162 0.54640005 0.65955807
0.36246948 0.56827746 0.79662534
0.32565964 0.88073489 0.44788664
0.46513407 0.67397865 0.33102036
0.60719288 0.68057334 0.53250044
0.27906237 0.82277920 0.46050613
position of ions in cartesian coordinates (Angst):
4.71327270 2.25754650 4.92975320
5.80799970 4.59978950 4.07273980
3.21164400 3.49451200 6.79516580
3.76152250 5.75620590 5.42820250
3.30812110 2.20578830 5.77114350
6.08483030 3.03014840 4.48080080
3.01277670 5.12746750 6.74099400
5.10535690 6.01612060 4.52028010
3.28237310 0.95523020 6.57341600
2.17141470 2.24086750 4.80365880
6.62282150 2.31766150 3.30206760
7.04352830 2.99640530 5.61138660
1.58001620 5.46400050 6.59558070
3.62469480 5.68277460 7.96625340
3.25659640 8.80734890 4.47886640
4.65134070 6.73978650 3.31020360
6.07192880 6.80573340 5.32500440
2.79062370 8.22779200 4.60506130
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4068 (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) : 0.3751508E+03 (-0.1428530E+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 = 1081.32907880
-Hartree energ DENC = -2871.60937786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14549768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00715349
eigenvalues EBANDS = -267.44635856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.15081154 eV
energy without entropy = 375.14365805 energy(sigma->0) = 375.14842705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3715180E+03 (-0.3592333E+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 = 1081.32907880
-Hartree energ DENC = -2871.60937786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14549768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148934
eigenvalues EBANDS = -638.95866870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.63283725 eV
energy without entropy = 3.63134791 energy(sigma->0) = 3.63234080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003690E+03 (-0.1000517E+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 = 1081.32907880
-Hartree energ DENC = -2871.60937786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14549768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01460567
eigenvalues EBANDS = -739.34077053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73614825 eV
energy without entropy = -96.75075392 energy(sigma->0) = -96.74101681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4521025E+01 (-0.4509387E+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 = 1081.32907880
-Hartree energ DENC = -2871.60937786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14549768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01846589
eigenvalues EBANDS = -743.86565597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25717347 eV
energy without entropy = -101.27563936 energy(sigma->0) = -101.26332877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8870186E-01 (-0.8866299E-01)
number of electron 50.0000117 magnetization
augmentation part 2.7016640 magnetization
Broyden mixing:
rms(total) = 0.22787E+01 rms(broyden)= 0.22778E+01
rms(prec ) = 0.27814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -2871.60937786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14549768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01808124
eigenvalues EBANDS = -743.95397318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34587533 eV
energy without entropy = -101.36395657 energy(sigma->0) = -101.35190241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8693378E+01 (-0.3084934E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1345311 magnetization
Broyden mixing:
rms(total) = 0.11929E+01 rms(broyden)= 0.11926E+01
rms(prec ) = 0.13258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -2973.73048608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98962148
PAW double counting = 3169.15565383 -3107.55624782
entropy T*S EENTRO = 0.01881185
eigenvalues EBANDS = -638.49408100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65249774 eV
energy without entropy = -92.67130959 energy(sigma->0) = -92.65876836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8782752E+00 (-0.1738351E+00)
number of electron 50.0000099 magnetization
augmentation part 2.0474737 magnetization
Broyden mixing:
rms(total) = 0.48069E+00 rms(broyden)= 0.48062E+00
rms(prec ) = 0.58451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.1170 1.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3000.58724047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19734148
PAW double counting = 4908.15072548 -4846.68552051
entropy T*S EENTRO = 0.01622899
eigenvalues EBANDS = -612.82998755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77422258 eV
energy without entropy = -91.79045157 energy(sigma->0) = -91.77963225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3795473E+00 (-0.5569714E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0670478 magnetization
Broyden mixing:
rms(total) = 0.16122E+00 rms(broyden)= 0.16120E+00
rms(prec ) = 0.22010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1915 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3016.24446304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50471839
PAW double counting = 5690.94652004 -5629.49457813
entropy T*S EENTRO = 0.01440694
eigenvalues EBANDS = -598.08550948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39467529 eV
energy without entropy = -91.40908222 energy(sigma->0) = -91.39947760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8037523E-01 (-0.1316948E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0692187 magnetization
Broyden mixing:
rms(total) = 0.42292E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.85161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4386 1.0994 1.0994 1.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3031.90937220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50167989
PAW double counting = 5994.03012834 -5932.63236598
entropy T*S EENTRO = 0.01426109
eigenvalues EBANDS = -583.28286118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31430005 eV
energy without entropy = -91.32856114 energy(sigma->0) = -91.31905375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8264877E-02 (-0.4503562E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0586305 magnetization
Broyden mixing:
rms(total) = 0.30167E-01 rms(broyden)= 0.30155E-01
rms(prec ) = 0.52846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
2.4834 2.4834 0.9526 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3041.84571542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89381137
PAW double counting = 6009.62642513 -5948.24418189
entropy T*S EENTRO = 0.01463444
eigenvalues EBANDS = -573.71523880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30603518 eV
energy without entropy = -91.32066962 energy(sigma->0) = -91.31091332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4566909E-02 (-0.1240131E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0655542 magnetization
Broyden mixing:
rms(total) = 0.13698E-01 rms(broyden)= 0.13690E-01
rms(prec ) = 0.29365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
2.8012 1.9204 1.9204 0.9577 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3043.04695223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80245872
PAW double counting = 5929.35016439 -5867.92146099
entropy T*S EENTRO = 0.01458793
eigenvalues EBANDS = -572.47362991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31060209 eV
energy without entropy = -91.32519002 energy(sigma->0) = -91.31546473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3019480E-02 (-0.2811715E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0658299 magnetization
Broyden mixing:
rms(total) = 0.10294E-01 rms(broyden)= 0.10293E-01
rms(prec ) = 0.18865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
3.5719 2.5531 2.0051 0.9895 0.9895 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3046.01006516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90254743
PAW double counting = 5947.48382943 -5886.05299724
entropy T*S EENTRO = 0.01452576
eigenvalues EBANDS = -569.61569179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31362157 eV
energy without entropy = -91.32814733 energy(sigma->0) = -91.31846349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3459901E-02 (-0.1207247E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0642650 magnetization
Broyden mixing:
rms(total) = 0.49097E-02 rms(broyden)= 0.49080E-02
rms(prec ) = 0.93895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
4.0415 2.4736 2.1636 1.4276 0.9447 1.1021 1.1882 1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3047.55936669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91169587
PAW double counting = 5943.09071878 -5881.65866392
entropy T*S EENTRO = 0.01457060
eigenvalues EBANDS = -568.08026612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31708147 eV
energy without entropy = -91.33165207 energy(sigma->0) = -91.32193833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3516724E-02 (-0.8687302E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0635068 magnetization
Broyden mixing:
rms(total) = 0.37591E-02 rms(broyden)= 0.37563E-02
rms(prec ) = 0.60365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
5.3223 2.6344 2.3402 1.4507 0.9080 1.0701 1.0701 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.25120820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92166276
PAW double counting = 5951.76870398 -5890.33905050
entropy T*S EENTRO = 0.01465543
eigenvalues EBANDS = -567.39959165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32059819 eV
energy without entropy = -91.33525362 energy(sigma->0) = -91.32548333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1140275E-02 (-0.1895127E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0628427 magnetization
Broyden mixing:
rms(total) = 0.38488E-02 rms(broyden)= 0.38482E-02
rms(prec ) = 0.53551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
5.8419 2.7117 2.3398 1.8046 0.9395 0.9395 1.1121 1.1121 1.1449 1.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.48559771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92822444
PAW double counting = 5954.26241829 -5892.83439684
entropy T*S EENTRO = 0.01462659
eigenvalues EBANDS = -567.17124324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32173847 eV
energy without entropy = -91.33636505 energy(sigma->0) = -91.32661399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1325828E-02 (-0.3813027E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0638609 magnetization
Broyden mixing:
rms(total) = 0.19214E-02 rms(broyden)= 0.19182E-02
rms(prec ) = 0.28322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
6.8199 3.1572 2.5605 1.9287 1.1635 1.1635 1.2241 0.9753 0.9461 1.0098
1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.35904121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91575311
PAW double counting = 5948.08844996 -5886.65790042
entropy T*S EENTRO = 0.01457925
eigenvalues EBANDS = -567.28913499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32306429 eV
energy without entropy = -91.33764355 energy(sigma->0) = -91.32792404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4775340E-03 (-0.7283504E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0640793 magnetization
Broyden mixing:
rms(total) = 0.13823E-02 rms(broyden)= 0.13819E-02
rms(prec ) = 0.18371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9524
6.9362 3.2403 2.5354 2.1701 1.3550 1.1339 1.1339 0.9253 0.9915 0.9915
1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.33452597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91337616
PAW double counting = 5948.51038364 -5887.07989337
entropy T*S EENTRO = 0.01460097
eigenvalues EBANDS = -567.31171326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32354183 eV
energy without entropy = -91.33814280 energy(sigma->0) = -91.32840882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2383700E-03 (-0.4952481E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0641454 magnetization
Broyden mixing:
rms(total) = 0.11998E-02 rms(broyden)= 0.11992E-02
rms(prec ) = 0.15102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.2494 3.8876 2.4867 2.4867 1.7135 1.1540 1.1540 1.0639 1.0639 0.9191
0.9191 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.28709604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91043219
PAW double counting = 5947.52742291 -5886.09656884
entropy T*S EENTRO = 0.01461177
eigenvalues EBANDS = -567.35681220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32378020 eV
energy without entropy = -91.33839197 energy(sigma->0) = -91.32865079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1220895E-03 (-0.1661351E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0638929 magnetization
Broyden mixing:
rms(total) = 0.52001E-03 rms(broyden)= 0.51976E-03
rms(prec ) = 0.68518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
7.5519 4.2664 2.6950 2.3955 1.8588 0.9755 0.9755 1.1320 1.1320 1.0540
1.0540 0.9416 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.30445930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91200358
PAW double counting = 5948.72541757 -5887.29517368
entropy T*S EENTRO = 0.01461176
eigenvalues EBANDS = -567.34053221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32390229 eV
energy without entropy = -91.33851405 energy(sigma->0) = -91.32877287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3284612E-04 (-0.6691724E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0637621 magnetization
Broyden mixing:
rms(total) = 0.20499E-03 rms(broyden)= 0.20458E-03
rms(prec ) = 0.29908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
7.6600 4.5180 2.6063 2.6063 1.9088 1.0038 1.0038 1.3757 1.1158 1.1158
0.9350 0.9639 0.9639 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.31436221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91287369
PAW double counting = 5949.04572273 -5887.61558944
entropy T*S EENTRO = 0.01460693
eigenvalues EBANDS = -567.33141683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32393513 eV
energy without entropy = -91.33854207 energy(sigma->0) = -91.32880411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2606817E-04 (-0.4669963E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0637745 magnetization
Broyden mixing:
rms(total) = 0.17247E-03 rms(broyden)= 0.17231E-03
rms(prec ) = 0.22450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0071
7.8695 4.8109 2.7772 2.7772 2.1277 1.8013 0.9837 0.9837 1.1221 1.1221
1.0293 1.0293 0.9742 0.9742 0.9232 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.30711080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91256578
PAW double counting = 5948.80797103 -5887.37773134
entropy T*S EENTRO = 0.01460414
eigenvalues EBANDS = -567.33849001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32396120 eV
energy without entropy = -91.33856535 energy(sigma->0) = -91.32882925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8065389E-05 (-0.1688316E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0637745 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.32907880
-Hartree energ DENC = -3048.30742009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91261074
PAW double counting = 5948.73704095 -5887.30677621
entropy T*S EENTRO = 0.01460345
eigenvalues EBANDS = -567.33825810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32396927 eV
energy without entropy = -91.33857272 energy(sigma->0) = -91.32883708
--------------------------------------------------------------------------------------------------------
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 -79.7328 2 -79.7363 3 -79.7151 4 -79.7277 5 -93.1566
6 -93.1250 7 -93.1277 8 -93.1377 9 -39.7024 10 -39.6419
11 -39.6910 12 -39.6315 13 -39.7370 14 -39.7430 15 -40.3850
16 -39.6772 17 -39.6817 18 -40.3993
E-fermi : -5.7154 XC(G=0): -2.5940 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8150 2.00000
3 -23.8112 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
13.688 -16.772 -0.035 -0.019 0.002 0.044 0.024 -0.002
-16.772 20.581 0.045 0.024 -0.002 -0.056 -0.030 0.003
-0.035 0.045 -10.252 0.013 -0.039 12.664 -0.017 0.052
-0.019 0.024 0.013 -10.257 0.062 -0.017 12.670 -0.083
0.002 -0.002 -0.039 0.062 -10.360 0.052 -0.083 12.809
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0.024 -0.030 -0.017 12.670 -0.083 0.023 -15.572 0.112
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.053 -0.085 0.424 0.015 -0.024 0.081
------------------------ 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 179.12037 1196.20537 -293.99873 -28.14418 -49.27447 -731.32332
Hartree 863.09064 1654.02054 531.19684 -31.78280 -34.15090 -474.09449
E(xc) -204.62971 -204.11598 -204.98617 0.08972 -0.06766 -0.65461
Local -1618.84303 -3408.95744 -827.90684 64.10864 81.18243 1180.53552
n-local 14.96178 14.62075 15.24814 -0.58382 0.31189 1.23427
augment 7.58427 6.96416 7.97638 -0.04097 0.04415 0.75875
Kinetic 748.89667 730.97337 762.82580 -3.66472 1.97225 23.15195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2859473 -2.7561776 -2.1115311 -0.0181131 0.0176794 -0.3919458
in kB -3.6624929 -4.4158852 -3.3830472 -0.0290203 0.0283255 -0.6279667
external PRESSURE = -3.8204751 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.181E+03 0.631E+02 0.323E+02 -.195E+03 -.708E+02 -.781E+00 0.143E+02 0.772E+01 0.109E-03 0.104E-04 0.169E-03
-.146E+03 -.491E+02 0.153E+03 0.154E+03 0.519E+02 -.170E+03 -.837E+01 -.282E+01 0.168E+02 0.378E-03 0.301E-03 -.626E-03
0.840E+02 0.652E+02 -.196E+03 -.817E+02 -.720E+02 0.217E+03 -.238E+01 0.669E+01 -.207E+02 -.152E-03 -.613E-04 0.765E-03
0.879E+02 -.149E+03 0.170E+02 -.997E+02 0.156E+03 -.254E+02 0.118E+02 -.772E+01 0.829E+01 0.142E-04 0.304E-03 0.143E-03
0.117E+03 0.141E+03 -.889E+01 -.120E+03 -.144E+03 0.843E+01 0.245E+01 0.223E+01 0.465E+00 -.950E-03 0.286E-03 0.994E-03
-.164E+03 0.830E+02 0.387E+02 0.167E+03 -.849E+02 -.384E+02 -.346E+01 0.188E+01 -.393E+00 0.793E-03 0.114E-02 -.483E-03
0.105E+03 -.921E+02 -.134E+03 -.107E+03 0.941E+02 0.136E+03 0.147E+01 -.202E+01 -.201E+01 0.404E-04 -.467E-03 0.262E-03
-.700E+02 -.156E+03 0.629E+02 0.709E+02 0.159E+03 -.634E+02 -.108E+01 -.339E+01 0.549E+00 0.343E-03 -.464E-03 -.262E-03
0.107E+02 0.422E+02 -.272E+02 -.107E+02 -.449E+02 0.289E+02 0.611E-01 0.271E+01 -.172E+01 -.639E-04 -.574E-04 0.801E-04
0.448E+02 0.144E+02 0.283E+02 -.472E+02 -.143E+02 -.304E+02 0.239E+01 -.562E-01 0.204E+01 -.858E-04 -.770E-05 0.311E-04
-.293E+02 0.269E+02 0.390E+02 0.305E+02 -.285E+02 -.417E+02 -.118E+01 0.158E+01 0.258E+01 0.667E-04 0.144E-04 -.834E-04
-.447E+02 0.105E+02 -.294E+02 0.469E+02 -.105E+02 0.320E+02 -.207E+01 0.828E-01 -.243E+01 0.778E-04 0.540E-04 0.334E-04
0.509E+02 -.177E+02 -.903E+01 -.541E+02 0.184E+02 0.876E+01 0.313E+01 -.743E+00 0.340E+00 -.117E-04 -.145E-04 0.626E-04
-.759E+01 -.241E+02 -.490E+02 0.895E+01 0.254E+02 0.518E+02 -.136E+01 -.122E+01 -.268E+01 0.643E-05 0.492E-05 0.527E-04
-.299E+01 -.206E+02 0.113E+02 0.598E+01 0.244E+02 -.121E+02 -.308E+01 -.384E+01 0.846E+00 0.232E-05 -.324E-04 0.320E-04
0.546E+01 -.310E+02 0.438E+02 -.638E+01 0.326E+02 -.465E+02 0.103E+01 -.160E+01 0.263E+01 0.396E-04 0.157E-04 -.410E-04
-.370E+02 -.354E+02 -.180E+02 0.392E+02 0.372E+02 0.197E+02 -.206E+01 -.170E+01 -.173E+01 -.192E-04 -.323E-05 -.120E-04
0.268E+02 0.162E+01 0.445E+01 -.298E+02 -.536E+01 -.363E+01 0.310E+01 0.386E+01 -.835E+00 0.579E-04 0.403E-04 0.248E-04
-----------------------------------------------------------------------------------------------
0.363E+00 -.824E+01 -.974E+01 -.284E-13 0.702E-13 0.648E-13 -.373E+00 0.825E+01 0.975E+01 0.646E-03 0.106E-02 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71327 2.25755 4.92975 -0.079410 -0.053438 -0.047806
5.80800 4.59979 4.07274 -0.075574 -0.056468 -0.010509
3.21164 3.49451 6.79517 -0.064542 -0.088223 -0.003570
3.76152 5.75621 5.42820 0.063507 -0.037161 -0.114943
3.30812 2.20579 5.77114 -0.086206 -0.007289 0.004092
6.08483 3.03015 4.48080 0.074608 0.029476 -0.014281
3.01278 5.12747 6.74099 0.063134 -0.066535 -0.062337
5.10536 6.01612 4.52028 -0.098439 0.021157 0.041985
3.28237 0.95523 6.57342 0.026811 0.059146 0.043429
2.17141 2.24087 4.80366 0.048693 0.025222 0.020530
6.62282 2.31766 3.30207 0.023210 0.020355 -0.128681
7.04353 2.99641 5.61139 0.084213 0.016197 0.115814
1.58002 5.46400 6.59558 -0.154515 0.004128 0.066470
3.62469 5.68277 7.96625 0.006845 0.050758 0.174831
3.25660 8.80735 4.47887 -0.097902 -0.038518 0.014928
4.65134 6.73979 3.31020 0.107633 -0.039878 -0.095762
6.07193 6.80573 5.32500 0.096626 0.040477 0.010153
2.79062 8.22779 4.60506 0.061309 0.120595 -0.014343
-----------------------------------------------------------------------------------
total drift: -0.008842 0.003758 0.011456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3239692669 eV
energy without entropy= -91.3385727180 energy(sigma->0) = -91.32883708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.236 2.973 0.005 4.214
3 1.238 2.967 0.005 4.211
4 1.235 2.981 0.005 4.221
5 0.672 0.956 0.305 1.933
6 0.672 0.960 0.310 1.942
7 0.675 0.964 0.310 1.949
8 0.673 0.958 0.308 1.938
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 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.421
User time (sec): 157.625
System time (sec): 0.796
Elapsed time (sec): 158.607
Maximum memory used (kb): 883828.
Average memory used (kb): N/A
Minor page faults: 178371
Major page faults: 0
Voluntary context switches: 2079