iterations/neb0_image08_iter45_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 2024.09.29 22:34:17
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 0.215 0.488- 5 1.64 6 1.65
2 0.555 0.457 0.401- 6 1.63 8 1.65
3 0.333 0.356 0.673- 7 1.64 5 1.65
4 0.365 0.589 0.543- 7 1.66 8 1.67
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.297 0.516 0.675- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.504 0.605 0.453- 16 1.48 17 1.49 2 1.65 4 1.67
9 0.334 0.105 0.669- 5 1.48
10 0.216 0.223 0.486- 5 1.49
11 0.662 0.241 0.325- 6 1.48
12 0.698 0.320 0.556- 6 1.49
13 0.149 0.537 0.669- 7 1.49
14 0.352 0.573 0.801- 7 1.49
15 0.333 0.834 0.416- 18 0.74
16 0.480 0.681 0.328- 8 1.48
17 0.605 0.672 0.540- 8 1.49
18 0.320 0.821 0.487- 15 0.74
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)
0.470750510 0.215400330 0.487698410
0.554930430 0.457036900 0.400803190
0.332582400 0.355569120 0.673205120
0.364785410 0.588963250 0.542567320
0.334203070 0.220940270 0.577544290
0.601119820 0.306444120 0.443575140
0.296941970 0.515682360 0.674548460
0.504344510 0.605178980 0.452907560
0.333962240 0.105043450 0.669495900
0.216267430 0.223139150 0.486443140
0.662020860 0.240976990 0.325302670
0.697853690 0.319874360 0.556147060
0.149472370 0.536506740 0.668769710
0.351737760 0.573382480 0.800555530
0.332820870 0.834339170 0.415744950
0.480343200 0.681036960 0.328398210
0.605497850 0.672272060 0.539928310
0.320451750 0.820731290 0.487423030
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)
0.47075051 0.21540033 0.48769841
0.55493043 0.45703690 0.40080319
0.33258240 0.35556912 0.67320512
0.36478541 0.58896325 0.54256732
0.33420307 0.22094027 0.57754429
0.60111982 0.30644412 0.44357514
0.29694197 0.51568236 0.67454846
0.50434451 0.60517898 0.45290756
0.33396224 0.10504345 0.66949590
0.21626743 0.22313915 0.48644314
0.66202086 0.24097699 0.32530267
0.69785369 0.31987436 0.55614706
0.14947237 0.53650674 0.66876971
0.35173776 0.57338248 0.80055553
0.33282087 0.83433917 0.41574495
0.48034320 0.68103696 0.32839821
0.60549785 0.67227206 0.53992831
0.32045175 0.82073129 0.48742303
position of ions in cartesian coordinates (Angst):
4.70750510 2.15400330 4.87698410
5.54930430 4.57036900 4.00803190
3.32582400 3.55569120 6.73205120
3.64785410 5.88963250 5.42567320
3.34203070 2.20940270 5.77544290
6.01119820 3.06444120 4.43575140
2.96941970 5.15682360 6.74548460
5.04344510 6.05178980 4.52907560
3.33962240 1.05043450 6.69495900
2.16267430 2.23139150 4.86443140
6.62020860 2.40976990 3.25302670
6.97853690 3.19874360 5.56147060
1.49472370 5.36506740 6.68769710
3.51737760 5.73382480 8.00555530
3.32820870 8.34339170 4.15744950
4.80343200 6.81036960 3.28398210
6.05497850 6.72272060 5.39928310
3.20451750 8.20731290 4.87423030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3753708E+03 (-0.1427719E+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 = 1095.54906693
-Hartree energ DENC = -2887.35085122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17397055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00758036
eigenvalues EBANDS = -265.73382656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.37075805 eV
energy without entropy = 375.36317770 energy(sigma->0) = 375.36823127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716548E+03 (-0.3579509E+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 = 1095.54906693
-Hartree energ DENC = -2887.35085122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17397055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00554607
eigenvalues EBANDS = -637.38655281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71599751 eV
energy without entropy = 3.71045144 energy(sigma->0) = 3.71414882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003769E+03 (-0.1000393E+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 = 1095.54906693
-Hartree energ DENC = -2887.35085122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17397055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01552683
eigenvalues EBANDS = -737.77339257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66086149 eV
energy without entropy = -96.67638831 energy(sigma->0) = -96.66603709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4405030E+01 (-0.4394931E+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 = 1095.54906693
-Hartree energ DENC = -2887.35085122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17397055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02074098
eigenvalues EBANDS = -742.18363671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06589148 eV
energy without entropy = -101.08663246 energy(sigma->0) = -101.07280514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8614809E-01 (-0.8611035E-01)
number of electron 49.9999924 magnetization
augmentation part 2.6939935 magnetization
Broyden mixing:
rms(total) = 0.22621E+01 rms(broyden)= 0.22612E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -2887.35085122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17397055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033613
eigenvalues EBANDS = -742.26937995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15203957 eV
energy without entropy = -101.17237570 energy(sigma->0) = -101.15881828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8611456E+01 (-0.3076434E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1250346 magnetization
Broyden mixing:
rms(total) = 0.11877E+01 rms(broyden)= 0.11873E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -2989.00866625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96796560
PAW double counting = 3144.02137874 -3082.39941863
entropy T*S EENTRO = 0.01987964
eigenvalues EBANDS = -637.32594044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54058320 eV
energy without entropy = -92.56046285 energy(sigma->0) = -92.54720975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8709433E+00 (-0.1674001E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0396371 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48065E+00
rms(prec ) = 0.58580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.1085 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3015.29195167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12079291
PAW double counting = 4842.39497663 -4780.89169173
entropy T*S EENTRO = 0.01739151
eigenvalues EBANDS = -612.20337564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66963986 eV
energy without entropy = -91.68703137 energy(sigma->0) = -91.67543703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3804426E+00 (-0.5639793E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0589715 magnetization
Broyden mixing:
rms(total) = 0.16318E+00 rms(broyden)= 0.16316E+00
rms(prec ) = 0.22330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1859 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3031.18480363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42494484
PAW double counting = 5603.84262558 -5542.34825744
entropy T*S EENTRO = 0.01581563
eigenvalues EBANDS = -597.22374033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28919722 eV
energy without entropy = -91.30501285 energy(sigma->0) = -91.29446910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8441864E-01 (-0.1278952E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0606165 magnetization
Broyden mixing:
rms(total) = 0.43080E-01 rms(broyden)= 0.43057E-01
rms(prec ) = 0.87146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
2.4707 1.0918 1.0918 1.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3047.11930458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42281319
PAW double counting = 5899.00739475 -5837.56680067
entropy T*S EENTRO = 0.01580312
eigenvalues EBANDS = -582.14890253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20477858 eV
energy without entropy = -91.22058170 energy(sigma->0) = -91.21004629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9761185E-02 (-0.4670230E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0501716 magnetization
Broyden mixing:
rms(total) = 0.30697E-01 rms(broyden)= 0.30684E-01
rms(prec ) = 0.53882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
2.5385 2.5385 0.9617 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3057.42750848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82652799
PAW double counting = 5912.23905777 -5850.81265575
entropy T*S EENTRO = 0.01621333
eigenvalues EBANDS = -572.22087039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19501740 eV
energy without entropy = -91.21123072 energy(sigma->0) = -91.20042184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5506718E-02 (-0.1671865E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0591987 magnetization
Broyden mixing:
rms(total) = 0.19395E-01 rms(broyden)= 0.19385E-01
rms(prec ) = 0.33022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
2.7489 2.1072 1.8214 0.9356 1.1375 1.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3058.59632798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70420411
PAW double counting = 5812.42233577 -5750.94272371
entropy T*S EENTRO = 0.01612558
eigenvalues EBANDS = -570.98835600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20052411 eV
energy without entropy = -91.21664969 energy(sigma->0) = -91.20589931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2121630E-02 (-0.2739701E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0586795 magnetization
Broyden mixing:
rms(total) = 0.12945E-01 rms(broyden)= 0.12944E-01
rms(prec ) = 0.21395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
3.7147 2.5569 2.0355 0.9512 1.0651 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3061.36409898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80944176
PAW double counting = 5840.80677149 -5779.32902741
entropy T*S EENTRO = 0.01609868
eigenvalues EBANDS = -568.32604940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20264574 eV
energy without entropy = -91.21874442 energy(sigma->0) = -91.20801197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4245045E-02 (-0.3567976E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0538985 magnetization
Broyden mixing:
rms(total) = 0.63381E-02 rms(broyden)= 0.63294E-02
rms(prec ) = 0.10359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
3.9838 2.3650 2.3650 0.9594 1.1363 1.1363 1.0834 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.57582142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85699402
PAW double counting = 5853.63693801 -5792.16383129
entropy T*S EENTRO = 0.01614655
eigenvalues EBANDS = -566.16153479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20689079 eV
energy without entropy = -91.22303734 energy(sigma->0) = -91.21227297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2247313E-02 (-0.5227087E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0549898 magnetization
Broyden mixing:
rms(total) = 0.30040E-02 rms(broyden)= 0.30028E-02
rms(prec ) = 0.58988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
5.7415 2.7405 2.4251 1.6167 0.9274 1.1008 1.1008 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.77823029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85056233
PAW double counting = 5852.32159725 -5790.84564601
entropy T*S EENTRO = 0.01614365
eigenvalues EBANDS = -565.95778317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20913810 eV
energy without entropy = -91.22528175 energy(sigma->0) = -91.21451932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2715096E-02 (-0.3497381E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0550593 magnetization
Broyden mixing:
rms(total) = 0.24062E-02 rms(broyden)= 0.24056E-02
rms(prec ) = 0.36733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
6.0711 2.7587 2.3214 1.8753 0.9290 0.9290 1.0864 1.0864 1.0408 1.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3064.08475241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84993606
PAW double counting = 5852.28111468 -5790.80731652
entropy T*S EENTRO = 0.01614689
eigenvalues EBANDS = -565.65120002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21185320 eV
energy without entropy = -91.22800008 energy(sigma->0) = -91.21723549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7333916E-03 (-0.5945529E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0554905 magnetization
Broyden mixing:
rms(total) = 0.90589E-03 rms(broyden)= 0.90530E-03
rms(prec ) = 0.19799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0784
6.9871 3.3660 2.6119 2.0637 1.4941 1.0999 1.0999 1.1351 1.1351 0.9346
0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.99130035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84137350
PAW double counting = 5848.18813114 -5786.71271457
entropy T*S EENTRO = 0.01613324
eigenvalues EBANDS = -565.73842768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21258659 eV
energy without entropy = -91.22871983 energy(sigma->0) = -91.21796434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.8704286E-03 (-0.1226398E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0555627 magnetization
Broyden mixing:
rms(total) = 0.12426E-02 rms(broyden)= 0.12420E-02
rms(prec ) = 0.16224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.1966 3.5933 2.5766 2.1653 1.6840 1.0527 1.0527 1.1075 1.1075 0.9027
0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.94964505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83827331
PAW double counting = 5848.49262912 -5787.01704376
entropy T*S EENTRO = 0.01611662
eigenvalues EBANDS = -565.77800539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21345702 eV
energy without entropy = -91.22957363 energy(sigma->0) = -91.21882922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9473703E-04 (-0.6411561E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0555240 magnetization
Broyden mixing:
rms(total) = 0.81616E-03 rms(broyden)= 0.81612E-03
rms(prec ) = 0.10579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1132
7.4959 4.0855 2.7040 2.5524 1.7628 1.2449 1.2449 1.1548 1.1548 1.1047
1.1047 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.93767857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83784514
PAW double counting = 5848.01815688 -5786.54261412
entropy T*S EENTRO = 0.01612431
eigenvalues EBANDS = -565.78960352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21355176 eV
energy without entropy = -91.22967606 energy(sigma->0) = -91.21892652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1260467E-03 (-0.4799757E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0552939 magnetization
Broyden mixing:
rms(total) = 0.84533E-03 rms(broyden)= 0.84441E-03
rms(prec ) = 0.10787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.5620 4.4294 2.6133 2.6133 1.7343 1.1834 1.1834 1.3295 1.1567 1.1567
0.9578 0.9578 0.9157 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.93444086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83832087
PAW double counting = 5848.07505600 -5786.59966880
entropy T*S EENTRO = 0.01613551
eigenvalues EBANDS = -565.79329865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21367780 eV
energy without entropy = -91.22981331 energy(sigma->0) = -91.21905631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4528558E-05 (-0.3269915E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0552939 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.54906693
-Hartree energ DENC = -3063.93440409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83833433
PAW double counting = 5848.46276065 -5786.98737478
entropy T*S EENTRO = 0.01613062
eigenvalues EBANDS = -565.79334720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21368233 eV
energy without entropy = -91.22981295 energy(sigma->0) = -91.21905920
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6972 2 -79.7197 3 -79.7102 4 -79.6324 5 -93.1242
6 -93.1139 7 -93.1494 8 -93.2164 9 -39.6816 10 -39.7011
11 -39.6804 12 -39.6491 13 -39.6784 14 -39.6625 15 -40.4187
16 -39.7682 17 -39.7453 18 -40.4426
E-fermi : -5.7557 XC(G=0): -2.5777 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3030 2.00000
2 -23.7994 2.00000
3 -23.7280 2.00000
4 -23.2010 2.00000
5 -14.2322 2.00000
6 -13.0372 2.00000
7 -12.9681 2.00000
8 -10.9936 2.00000
9 -10.3656 2.00000
10 -9.7615 2.00000
11 -9.5343 2.00000
12 -9.2634 2.00000
13 -9.1462 2.00000
14 -8.9155 2.00000
15 -8.6607 2.00000
16 -8.4687 2.00000
17 -8.0842 2.00000
18 -7.6802 2.00000
19 -7.5789 2.00000
20 -7.1222 2.00000
21 -6.9419 2.00000
22 -6.7558 2.00000
23 -6.2497 2.00265
24 -6.1734 2.01188
25 -5.9165 1.98211
26 0.1871 0.00000
27 0.4002 0.00000
28 0.4656 0.00000
29 0.6041 0.00000
30 0.7603 0.00000
31 1.2958 0.00000
32 1.4162 0.00000
33 1.4714 0.00000
34 1.5314 0.00000
35 1.7656 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3034 2.00000
2 -23.7999 2.00000
3 -23.7285 2.00000
4 -23.2015 2.00000
5 -14.2323 2.00000
6 -13.0374 2.00000
7 -12.9687 2.00000
8 -10.9942 2.00000
9 -10.3642 2.00000
10 -9.7630 2.00000
11 -9.5348 2.00000
12 -9.2643 2.00000
13 -9.1471 2.00000
14 -8.9156 2.00000
15 -8.6609 2.00000
16 -8.4692 2.00000
17 -8.0846 2.00000
18 -7.6812 2.00000
19 -7.5799 2.00000
20 -7.1235 2.00000
21 -6.9431 2.00000
22 -6.7569 2.00000
23 -6.2472 2.00279
24 -6.1722 2.01213
25 -5.9237 1.99903
26 0.3123 0.00000
27 0.3736 0.00000
28 0.5596 0.00000
29 0.6568 0.00000
30 0.7377 0.00000
31 0.9381 0.00000
32 1.3762 0.00000
33 1.4267 0.00000
34 1.6937 0.00000
35 1.7353 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3034 2.00000
2 -23.7998 2.00000
3 -23.7286 2.00000
4 -23.2015 2.00000
5 -14.2315 2.00000
6 -13.0381 2.00000
7 -12.9704 2.00000
8 -10.9917 2.00000
9 -10.3430 2.00000
10 -9.7612 2.00000
11 -9.5788 2.00000
12 -9.3022 2.00000
13 -9.1444 2.00000
14 -8.9006 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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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
13.680 -16.762 -0.045 -0.023 0.005 0.057 0.029 -0.006
-16.762 20.568 0.057 0.030 -0.006 -0.072 -0.037 0.008
-0.045 0.057 -10.252 0.011 -0.037 12.665 -0.014 0.050
-0.023 0.030 0.011 -10.254 0.062 -0.014 12.668 -0.083
0.005 -0.006 -0.037 0.062 -10.346 0.050 -0.083 12.790
0.057 -0.072 12.665 -0.014 0.050 -15.565 0.019 -0.067
0.029 -0.037 -0.014 12.668 -0.083 0.019 -15.568 0.111
-0.006 0.008 0.050 -0.083 12.790 -0.067 0.111 -15.732
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.157 0.080 -0.021 0.064 0.032 -0.008
0.572 0.140 0.147 0.075 -0.015 0.029 0.015 -0.003
0.157 0.147 2.269 -0.025 0.071 0.282 -0.016 0.051
0.080 0.075 -0.025 2.296 -0.123 -0.016 0.289 -0.085
-0.021 -0.015 0.071 -0.123 2.454 0.051 -0.085 0.409
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0.032 0.015 -0.016 0.289 -0.085 -0.005 0.042 -0.024
-0.008 -0.003 0.051 -0.085 0.409 0.014 -0.024 0.076
------------------------ 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 57.81283 1264.50367 -226.76954 -80.93848 -45.28330 -716.85646
Hartree 774.03606 1712.24582 577.66341 -59.86657 -35.86732 -468.47296
E(xc) -204.61912 -204.01542 -204.68198 -0.08508 -0.04705 -0.61181
Local -1412.93748 -3537.70541 -934.81756 139.41886 79.50693 1162.57010
n-local 14.92840 14.58512 15.08203 0.11522 0.39408 0.44919
augment 7.60322 6.95903 7.78390 0.01854 -0.02930 0.75300
Kinetic 752.21188 734.38703 754.62727 0.36031 0.64089 22.76663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4311647 -1.5071044 -3.5794153 -0.9771886 -0.6850591 0.5976956
in kB -5.4973343 -2.4146486 -5.7348581 -1.5656293 -1.0975861 0.9576144
external PRESSURE = -4.5489470 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.195E+03 0.667E+02 0.387E+02 -.213E+03 -.762E+02 -.172E+01 0.185E+02 0.943E+01 -.803E-04 -.296E-02 -.110E-02
-.113E+03 -.433E+02 0.169E+03 0.114E+03 0.450E+02 -.189E+03 -.398E+00 -.125E+01 0.193E+02 0.364E-03 -.577E-03 -.422E-03
0.635E+02 0.612E+02 -.191E+03 -.567E+02 -.671E+02 0.210E+03 -.681E+01 0.578E+01 -.183E+02 0.719E-03 -.864E-03 0.149E-02
0.979E+02 -.153E+03 0.146E+02 -.111E+03 0.164E+03 -.230E+02 0.135E+02 -.108E+02 0.839E+01 0.159E-03 0.246E-03 0.689E-03
0.120E+03 0.139E+03 -.177E+02 -.123E+03 -.141E+03 0.179E+02 0.208E+01 0.235E+01 0.868E-01 0.244E-02 -.207E-03 -.107E-02
-.171E+03 0.773E+02 0.375E+02 0.174E+03 -.775E+02 -.376E+02 -.347E+01 -.412E-01 0.130E+00 -.179E-02 -.304E-02 0.966E-03
0.109E+03 -.858E+02 -.135E+03 -.111E+03 0.870E+02 0.138E+03 0.185E+01 -.941E+00 -.272E+01 -.486E-03 -.116E-02 0.168E-02
-.805E+02 -.151E+03 0.537E+02 0.828E+02 0.153E+03 -.548E+02 -.260E+01 -.319E+01 0.140E+01 0.116E-02 0.157E-02 -.292E-03
0.101E+02 0.412E+02 -.311E+02 -.101E+02 -.438E+02 0.331E+02 -.992E-02 0.252E+01 -.203E+01 0.846E-04 -.220E-03 0.128E-04
0.464E+02 0.151E+02 0.260E+02 -.488E+02 -.151E+02 -.279E+02 0.249E+01 -.400E-01 0.193E+01 -.144E-04 -.117E-03 -.131E-03
-.316E+02 0.247E+02 0.389E+02 0.329E+02 -.261E+02 -.415E+02 -.132E+01 0.142E+01 0.258E+01 0.385E-04 -.327E-03 -.188E-03
-.461E+02 0.589E+01 -.289E+02 0.481E+02 -.571E+01 0.313E+02 -.205E+01 -.305E+00 -.236E+01 0.120E-03 -.114E-03 0.264E-03
0.512E+02 -.136E+02 -.114E+02 -.542E+02 0.140E+02 0.112E+02 0.313E+01 -.448E+00 0.103E+00 -.334E-03 0.126E-04 0.218E-03
-.524E+01 -.235E+02 -.487E+02 0.645E+01 0.247E+02 0.513E+02 -.115E+01 -.123E+01 -.269E+01 0.427E-04 0.122E-03 0.334E-03
0.786E+01 -.186E+02 0.313E+02 -.701E+01 0.198E+02 -.367E+02 -.839E+00 -.943E+00 0.506E+01 0.164E-03 0.248E-03 -.184E-03
-.131E+01 -.316E+02 0.438E+02 0.688E+00 0.333E+02 -.466E+02 0.497E+00 -.165E+01 0.278E+01 0.850E-04 0.375E-03 -.298E-03
-.395E+02 -.320E+02 -.199E+02 0.417E+02 0.333E+02 0.217E+02 -.210E+01 -.144E+01 -.183E+01 0.208E-03 0.267E-03 0.158E-03
0.163E+02 -.165E+02 -.140E+02 -.173E+02 0.156E+02 0.194E+02 0.912E+00 0.100E+01 -.506E+01 0.805E-04 0.247E-03 0.190E-03
-----------------------------------------------------------------------------------------------
-.196E+01 -.927E+01 -.162E+02 0.604E-13 0.977E-13 0.114E-12 0.195E+01 0.928E+01 0.162E+02 0.296E-02 -.650E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70751 2.15400 4.87698 0.326863 0.096857 -0.119929
5.54930 4.57037 4.00803 -0.069704 0.452509 0.036278
3.32582 3.55569 6.73205 -0.042857 -0.140029 -0.022705
3.64785 5.88963 5.42567 0.306791 -0.111375 -0.077996
3.34203 2.20940 5.77544 -0.133639 0.102259 0.254001
6.01120 3.06444 4.43575 0.023737 -0.287653 0.046630
2.96942 5.15682 6.74548 0.089197 0.248195 -0.188225
5.04345 6.05179 4.52908 -0.357301 -0.317810 0.252613
3.33962 1.05043 6.69496 -0.040605 -0.127365 0.002154
2.16267 2.23139 4.86443 0.014030 -0.024461 0.002530
6.62021 2.40977 3.25303 0.006950 -0.021025 -0.008086
6.97854 3.19874 5.56147 -0.021120 -0.126801 0.064687
1.49472 5.36507 6.68770 0.054445 -0.018029 -0.097942
3.51738 5.73382 8.00556 0.058445 -0.032544 -0.067748
3.32821 8.34339 4.15745 0.003145 0.258810 -0.355581
4.80343 6.81037 3.28398 -0.119996 0.074354 0.012100
6.05498 6.72272 5.39928 0.040231 -0.107810 -0.060138
3.20452 8.20731 4.87423 -0.138614 0.081918 0.327358
-----------------------------------------------------------------------------------
total drift: -0.002829 0.002383 0.004177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2136823309 eV
energy without entropy= -91.2298129522 energy(sigma->0) = -91.21905920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.215
2 1.237 2.975 0.005 4.217
3 1.237 2.970 0.005 4.213
4 1.236 2.962 0.005 4.202
5 0.674 0.960 0.306 1.940
6 0.673 0.961 0.308 1.942
7 0.672 0.953 0.302 1.927
8 0.672 0.944 0.293 1.909
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 148.226
User time (sec): 147.402
System time (sec): 0.824
Elapsed time (sec): 148.390
Maximum memory used (kb): 884848.
Average memory used (kb): N/A
Minor page faults: 148367
Major page faults: 0
Voluntary context switches: 1991