iterations/neb0_image07_iter82_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 00:18:06
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 0.470 0.221 0.488- 6 1.64 5 1.65
2 0.553 0.464 0.403- 8 1.63 6 1.64
3 0.328 0.354 0.678- 5 1.65 7 1.65
4 0.369 0.587 0.548- 7 1.65 8 1.65
5 0.332 0.224 0.577- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.516 0.678- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.102 0.660- 5 1.48
10 0.217 0.232 0.482- 5 1.49
11 0.661 0.256 0.322- 6 1.48
12 0.693 0.323 0.560- 6 1.49
13 0.152 0.540 0.669- 7 1.49
14 0.355 0.570 0.806- 7 1.49
15 0.352 0.819 0.424- 18 0.75
16 0.482 0.683 0.327- 8 1.48
17 0.605 0.681 0.537- 8 1.49
18 0.312 0.777 0.472- 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)
0.470416730 0.221072870 0.488410550
0.552810290 0.464068740 0.403208530
0.328241050 0.353530490 0.678247600
0.369496820 0.587485370 0.547612020
0.331547870 0.223955740 0.576745200
0.599260510 0.312776450 0.444328360
0.299079590 0.515879360 0.678216540
0.503942690 0.610844890 0.454292790
0.326573660 0.101719410 0.660008600
0.217172150 0.232047380 0.482174240
0.661119700 0.256427850 0.321761800
0.692725190 0.322740080 0.560197560
0.152243560 0.540164260 0.669354230
0.354945860 0.569665530 0.805579370
0.351859830 0.818529580 0.424344150
0.481845010 0.683330280 0.326831940
0.605228130 0.681450200 0.537370070
0.311577470 0.776829470 0.472374400
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)
0.47041673 0.22107287 0.48841055
0.55281029 0.46406874 0.40320853
0.32824105 0.35353049 0.67824760
0.36949682 0.58748537 0.54761202
0.33154787 0.22395574 0.57674520
0.59926051 0.31277645 0.44432836
0.29907959 0.51587936 0.67821654
0.50394269 0.61084489 0.45429279
0.32657366 0.10171941 0.66000860
0.21717215 0.23204738 0.48217424
0.66111970 0.25642785 0.32176180
0.69272519 0.32274008 0.56019756
0.15224356 0.54016426 0.66935423
0.35494586 0.56966553 0.80557937
0.35185983 0.81852958 0.42434415
0.48184501 0.68333028 0.32683194
0.60522813 0.68145020 0.53737007
0.31157747 0.77682947 0.47237440
position of ions in cartesian coordinates (Angst):
4.70416730 2.21072870 4.88410550
5.52810290 4.64068740 4.03208530
3.28241050 3.53530490 6.78247600
3.69496820 5.87485370 5.47612020
3.31547870 2.23955740 5.76745200
5.99260510 3.12776450 4.44328360
2.99079590 5.15879360 6.78216540
5.03942690 6.10844890 4.54292790
3.26573660 1.01719410 6.60008600
2.17172150 2.32047380 4.82174240
6.61119700 2.56427850 3.21761800
6.92725190 3.22740080 5.60197560
1.52243560 5.40164260 6.69354230
3.54945860 5.69665530 8.05579370
3.51859830 8.18529580 4.24344150
4.81845010 6.83330280 3.26831940
6.05228130 6.81450200 5.37370070
3.11577470 7.76829470 4.72374400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4065 (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) : 0.3775804E+03 (-0.1428074E+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 = 1119.14548061
-Hartree energ DENC = -2909.00668559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38844106
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00204289
eigenvalues EBANDS = -265.66964859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.58036258 eV
energy without entropy = 377.58240547 energy(sigma->0) = 377.58104355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3739761E+03 (-0.3618202E+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 = 1119.14548061
-Hartree energ DENC = -2909.00668559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38844106
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00634772
eigenvalues EBANDS = -639.65414318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60425860 eV
energy without entropy = 3.59791088 energy(sigma->0) = 3.60214270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000675E+03 (-0.9974338E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -2909.00668559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38844106
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541187
eigenvalues EBANDS = -739.73073106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46326513 eV
energy without entropy = -96.47867700 energy(sigma->0) = -96.46840242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4432069E+01 (-0.4421584E+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 = 1119.14548061
-Hartree energ DENC = -2909.00668559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38844106
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02072592
eigenvalues EBANDS = -744.16811389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89533391 eV
energy without entropy = -100.91605983 energy(sigma->0) = -100.90224255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8786819E-01 (-0.8783060E-01)
number of electron 50.0000105 magnetization
augmentation part 2.6983456 magnetization
Broyden mixing:
rms(total) = 0.22724E+01 rms(broyden)= 0.22715E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -2909.00668559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38844106
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02032448
eigenvalues EBANDS = -744.25558063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98320209 eV
energy without entropy = -101.00352657 energy(sigma->0) = -100.98997692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8624562E+01 (-0.3070087E+01)
number of electron 50.0000089 magnetization
augmentation part 2.1317605 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3011.00465368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16169717
PAW double counting = 3161.17411584 -3099.56441545
entropy T*S EENTRO = 0.01993444
eigenvalues EBANDS = -638.92595058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.35864047 eV
energy without entropy = -92.37857490 energy(sigma->0) = -92.36528528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8716477E+00 (-0.1670831E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0443474 magnetization
Broyden mixing:
rms(total) = 0.48178E+00 rms(broyden)= 0.48171E+00
rms(prec ) = 0.58668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1124 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3037.92341610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33114583
PAW double counting = 4889.14107278 -4827.65981788
entropy T*S EENTRO = 0.01710702
eigenvalues EBANDS = -613.17371628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48699281 eV
energy without entropy = -91.50409983 energy(sigma->0) = -91.49269515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3830520E+00 (-0.5626466E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0639369 magnetization
Broyden mixing:
rms(total) = 0.16287E+00 rms(broyden)= 0.16286E+00
rms(prec ) = 0.22316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1860 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3053.83784026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62526014
PAW double counting = 5661.04281299 -5599.57215220
entropy T*S EENTRO = 0.01520580
eigenvalues EBANDS = -598.15785903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10394076 eV
energy without entropy = -91.11914656 energy(sigma->0) = -91.10900936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8453872E-01 (-0.1332101E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0658340 magnetization
Broyden mixing:
rms(total) = 0.42737E-01 rms(broyden)= 0.42716E-01
rms(prec ) = 0.86871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5918
2.4627 1.0952 1.0952 1.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3069.82904202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62187824
PAW double counting = 5962.95814082 -5901.54191547
entropy T*S EENTRO = 0.01500393
eigenvalues EBANDS = -583.02409933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01940204 eV
energy without entropy = -91.03440596 energy(sigma->0) = -91.02440335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9624834E-02 (-0.4780609E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0552353 magnetization
Broyden mixing:
rms(total) = 0.30915E-01 rms(broyden)= 0.30902E-01
rms(prec ) = 0.53719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
2.4604 2.4604 0.9331 1.1409 1.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3080.22982462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02924344
PAW double counting = 5978.29659172 -5916.89494787
entropy T*S EENTRO = 0.01519535
eigenvalues EBANDS = -573.00666704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00977721 eV
energy without entropy = -91.02497256 energy(sigma->0) = -91.01484232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4513167E-02 (-0.1200466E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0618717 magnetization
Broyden mixing:
rms(total) = 0.13684E-01 rms(broyden)= 0.13676E-01
rms(prec ) = 0.29712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
2.7806 2.1786 1.7037 0.9330 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3081.32828296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93047046
PAW double counting = 5892.75936049 -5831.31167230
entropy T*S EENTRO = 0.01506150
eigenvalues EBANDS = -571.85985936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01429037 eV
energy without entropy = -91.02935187 energy(sigma->0) = -91.01931087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3271127E-02 (-0.3871521E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0643836 magnetization
Broyden mixing:
rms(total) = 0.15100E-01 rms(broyden)= 0.15098E-01
rms(prec ) = 0.23132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
3.3671 2.6426 1.8111 1.0113 1.0113 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3084.07839376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00877025
PAW double counting = 5904.81965665 -5843.36358660
entropy T*S EENTRO = 0.01501161
eigenvalues EBANDS = -569.19965144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01756150 eV
energy without entropy = -91.03257311 energy(sigma->0) = -91.02256537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3574868E-02 (-0.2770542E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0599075 magnetization
Broyden mixing:
rms(total) = 0.55078E-02 rms(broyden)= 0.55003E-02
rms(prec ) = 0.10130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
4.1791 2.5246 2.2339 1.1218 1.1218 0.9866 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3085.80491514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03722299
PAW double counting = 5910.56883796 -5849.11830967
entropy T*S EENTRO = 0.01507993
eigenvalues EBANDS = -567.49968423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02113637 eV
energy without entropy = -91.03621630 energy(sigma->0) = -91.02616301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2557689E-02 (-0.6694652E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0591081 magnetization
Broyden mixing:
rms(total) = 0.59626E-02 rms(broyden)= 0.59616E-02
rms(prec ) = 0.84106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
5.2578 2.6387 2.3674 1.4956 1.0990 1.0990 0.9188 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.64611377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06056897
PAW double counting = 5921.82453229 -5860.37534808
entropy T*S EENTRO = 0.01507392
eigenvalues EBANDS = -566.68303919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02369406 eV
energy without entropy = -91.03876797 energy(sigma->0) = -91.02871870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2570217E-02 (-0.2839887E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0594323 magnetization
Broyden mixing:
rms(total) = 0.36891E-02 rms(broyden)= 0.36887E-02
rms(prec ) = 0.51255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
6.3307 2.7945 2.4453 2.0556 0.9544 0.9544 1.0811 1.0811 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.83691587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05687447
PAW double counting = 5918.39246528 -5856.94434908
entropy T*S EENTRO = 0.01506676
eigenvalues EBANDS = -566.49003764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02626427 eV
energy without entropy = -91.04133104 energy(sigma->0) = -91.03128653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1277199E-02 (-0.4736889E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0613856 magnetization
Broyden mixing:
rms(total) = 0.30207E-02 rms(broyden)= 0.30182E-02
rms(prec ) = 0.39208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0336
6.7190 3.2594 2.5970 2.0053 1.4693 1.1050 1.1050 1.1369 1.1369 0.9180
0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.61657880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03766866
PAW double counting = 5910.14441883 -5848.69261718
entropy T*S EENTRO = 0.01504807
eigenvalues EBANDS = -566.69611287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02754147 eV
energy without entropy = -91.04258954 energy(sigma->0) = -91.03255750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5443564E-03 (-0.1279512E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0607019 magnetization
Broyden mixing:
rms(total) = 0.10584E-02 rms(broyden)= 0.10573E-02
rms(prec ) = 0.13603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.1676 3.6323 2.6457 2.1877 1.8099 1.0904 1.0904 1.1060 1.1060 0.9103
0.9103 0.7904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.69037479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04207014
PAW double counting = 5913.98481126 -5852.53445274
entropy T*S EENTRO = 0.01505324
eigenvalues EBANDS = -566.62582474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02808583 eV
energy without entropy = -91.04313907 energy(sigma->0) = -91.03310358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1613723E-03 (-0.2987316E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0605548 magnetization
Broyden mixing:
rms(total) = 0.73036E-03 rms(broyden)= 0.73013E-03
rms(prec ) = 0.94866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.3898 3.9710 2.5670 2.3316 1.8683 1.0726 1.0726 1.1183 1.1183 0.9145
0.9145 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.66307442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04096134
PAW double counting = 5914.41484197 -5852.96436221
entropy T*S EENTRO = 0.01505421
eigenvalues EBANDS = -566.65229989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02824720 eV
energy without entropy = -91.04330142 energy(sigma->0) = -91.03326527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6856897E-04 (-0.9833677E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0604734 magnetization
Broyden mixing:
rms(total) = 0.23034E-03 rms(broyden)= 0.22984E-03
rms(prec ) = 0.35088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0503
7.6678 4.3537 2.6419 2.6419 1.6746 1.6746 1.1222 1.1222 1.1535 1.1535
0.9041 0.9041 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.65094902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04058298
PAW double counting = 5914.49439027 -5853.04405801
entropy T*S EENTRO = 0.01505785
eigenvalues EBANDS = -566.66397164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02831577 eV
energy without entropy = -91.04337362 energy(sigma->0) = -91.03333505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4804876E-04 (-0.9141425E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0605414 magnetization
Broyden mixing:
rms(total) = 0.41248E-03 rms(broyden)= 0.41234E-03
rms(prec ) = 0.52057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.7810 4.6159 2.6736 2.6736 1.7796 1.7796 1.0290 1.0290 1.1156 1.1156
0.9683 0.9683 0.9283 0.9283 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.63049324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03949867
PAW double counting = 5914.34960886 -5852.89916021
entropy T*S EENTRO = 0.01505628
eigenvalues EBANDS = -566.68350599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02836382 eV
energy without entropy = -91.04342010 energy(sigma->0) = -91.03338258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8952558E-05 (-0.1202833E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0605414 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.14548061
-Hartree energ DENC = -3086.63700556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03989837
PAW double counting = 5914.64076931 -5853.19037926
entropy T*S EENTRO = 0.01505478
eigenvalues EBANDS = -566.67734221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02837277 eV
energy without entropy = -91.04342755 energy(sigma->0) = -91.03339103
--------------------------------------------------------------------------------------------------------
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 -79.6859 2 -79.6517 3 -79.7254 4 -79.7431 5 -93.1293
6 -93.0830 7 -93.2070 8 -93.1411 9 -39.7161 10 -39.6653
11 -39.6830 12 -39.6263 13 -39.6996 14 -39.7083 15 -40.3362
16 -39.6540 17 -39.7264 18 -40.4369
E-fermi : -5.7348 XC(G=0): -2.5720 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8142 2.00000
3 -23.7856 2.00000
4 -23.2366 2.00000
5 -14.2881 2.00000
6 -13.0714 2.00000
7 -13.0136 2.00000
8 -11.0490 2.00000
9 -10.4634 2.00000
10 -9.9313 2.00000
11 -9.5902 2.00000
12 -9.2798 2.00000
13 -9.1505 2.00000
14 -8.9424 2.00000
15 -8.5450 2.00000
16 -8.4788 2.00000
17 -8.0240 2.00000
18 -7.6319 2.00000
19 -7.5941 2.00000
20 -7.1432 2.00000
21 -6.9424 2.00000
22 -6.7133 2.00000
23 -6.2066 2.00425
24 -6.1881 2.00616
25 -5.8983 1.98889
26 0.1633 0.00000
27 0.3441 0.00000
28 0.4510 0.00000
29 0.6235 0.00000
30 0.8160 0.00000
31 1.3234 0.00000
32 1.4471 0.00000
33 1.4929 0.00000
34 1.5744 0.00000
35 1.7173 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8148 2.00000
3 -23.7860 2.00000
4 -23.2371 2.00000
5 -14.2883 2.00000
6 -13.0718 2.00000
7 -13.0139 2.00000
8 -11.0496 2.00000
9 -10.4626 2.00000
10 -9.9316 2.00000
11 -9.5912 2.00000
12 -9.2803 2.00000
13 -9.1517 2.00000
14 -8.9425 2.00000
15 -8.5450 2.00000
16 -8.4799 2.00000
17 -8.0243 2.00000
18 -7.6327 2.00000
19 -7.5951 2.00000
20 -7.1443 2.00000
21 -6.9433 2.00000
22 -6.7146 2.00000
23 -6.2064 2.00426
24 -6.1857 2.00646
25 -5.9044 2.00275
26 0.2728 0.00000
27 0.3882 0.00000
28 0.4897 0.00000
29 0.6542 0.00000
30 0.7912 0.00000
31 0.9690 0.00000
32 1.3855 0.00000
33 1.5420 0.00000
34 1.5976 0.00000
35 1.7310 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8147 2.00000
3 -23.7862 2.00000
4 -23.2370 2.00000
5 -14.2874 2.00000
6 -13.0743 2.00000
7 -13.0139 2.00000
8 -11.0468 2.00000
9 -10.4436 2.00000
10 -9.9483 2.00000
11 -9.6047 2.00000
12 -9.3029 2.00000
13 -9.1495 2.00000
14 -8.9398 2.00000
15 -8.5106 2.00000
16 -8.4637 2.00000
17 -8.0471 2.00000
18 -7.6190 2.00000
19 -7.5947 2.00000
20 -7.1484 2.00000
21 -6.9370 2.00000
22 -6.7293 2.00000
23 -6.2194 2.00324
24 -6.1868 2.00632
25 -5.8926 1.97443
26 0.2314 0.00000
27 0.4317 0.00000
28 0.5025 0.00000
29 0.6371 0.00000
30 0.8998 0.00000
31 1.1795 0.00000
32 1.2698 0.00000
33 1.5153 0.00000
34 1.5567 0.00000
35 1.7131 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8148 2.00000
3 -23.7861 2.00000
4 -23.2370 2.00000
5 -14.2883 2.00000
6 -13.0716 2.00000
7 -13.0139 2.00000
8 -11.0496 2.00000
9 -10.4634 2.00000
10 -9.9318 2.00000
11 -9.5906 2.00000
12 -9.2802 2.00000
13 -9.1515 2.00000
14 -8.9429 2.00000
15 -8.5455 2.00000
16 -8.4783 2.00000
17 -8.0252 2.00000
18 -7.6326 2.00000
19 -7.5951 2.00000
20 -7.1445 2.00000
21 -6.9412 2.00000
22 -6.7145 2.00000
23 -6.2073 2.00418
24 -6.1899 2.00595
25 -5.9002 1.99338
26 0.2517 0.00000
27 0.4136 0.00000
28 0.5421 0.00000
29 0.5986 0.00000
30 0.7754 0.00000
31 0.8908 0.00000
32 1.3467 0.00000
33 1.5575 0.00000
34 1.6541 0.00000
35 1.7920 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3423 2.00000
2 -23.8148 2.00000
3 -23.7860 2.00000
4 -23.2370 2.00000
5 -14.2874 2.00000
6 -13.0745 2.00000
7 -13.0139 2.00000
8 -11.0467 2.00000
9 -10.4425 2.00000
10 -9.9481 2.00000
11 -9.6054 2.00000
12 -9.3029 2.00000
13 -9.1501 2.00000
14 -8.9396 2.00000
15 -8.5098 2.00000
16 -8.4646 2.00000
17 -8.0469 2.00000
18 -7.6192 2.00000
19 -7.5948 2.00000
20 -7.1484 2.00000
21 -6.9374 2.00000
22 -6.7295 2.00000
23 -6.2189 2.00328
24 -6.1832 2.00677
25 -5.8981 1.98830
26 0.3114 0.00000
27 0.5211 0.00000
28 0.5732 0.00000
29 0.6794 0.00000
30 0.8936 0.00000
31 0.9563 0.00000
32 1.2835 0.00000
33 1.4264 0.00000
34 1.4691 0.00000
35 1.6062 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3422 2.00000
2 -23.8149 2.00000
3 -23.7861 2.00000
4 -23.2370 2.00000
5 -14.2874 2.00000
6 -13.0743 2.00000
7 -13.0138 2.00000
8 -11.0469 2.00000
9 -10.4433 2.00000
10 -9.9484 2.00000
11 -9.6046 2.00000
12 -9.3029 2.00000
13 -9.1501 2.00000
14 -8.9400 2.00000
15 -8.5103 2.00000
16 -8.4630 2.00000
17 -8.0477 2.00000
18 -7.6191 2.00000
19 -7.5947 2.00000
20 -7.1485 2.00000
21 -6.9354 2.00000
22 -6.7292 2.00000
23 -6.2196 2.00323
24 -6.1876 2.00622
25 -5.8937 1.97721
26 0.3240 0.00000
27 0.4246 0.00000
28 0.5571 0.00000
29 0.6904 0.00000
30 0.9411 0.00000
31 0.9789 0.00000
32 1.2310 0.00000
33 1.3830 0.00000
34 1.5805 0.00000
35 1.6694 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3423 2.00000
2 -23.8146 2.00000
3 -23.7861 2.00000
4 -23.2371 2.00000
5 -14.2883 2.00000
6 -13.0717 2.00000
7 -13.0139 2.00000
8 -11.0497 2.00000
9 -10.4623 2.00000
10 -9.9315 2.00000
11 -9.5912 2.00000
12 -9.2803 2.00000
13 -9.1522 2.00000
14 -8.9426 2.00000
15 -8.5450 2.00000
16 -8.4787 2.00000
17 -8.0249 2.00000
18 -7.6327 2.00000
19 -7.5954 2.00000
20 -7.1446 2.00000
21 -6.9417 2.00000
22 -6.7146 2.00000
23 -6.2062 2.00428
24 -6.1867 2.00633
25 -5.9055 2.00493
26 0.2590 0.00000
27 0.4284 0.00000
28 0.5789 0.00000
29 0.6912 0.00000
30 0.8570 0.00000
31 1.0243 0.00000
32 1.2404 0.00000
33 1.3722 0.00000
34 1.5559 0.00000
35 1.6341 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3419 2.00000
2 -23.8144 2.00000
3 -23.7858 2.00000
4 -23.2366 2.00000
5 -14.2872 2.00000
6 -13.0742 2.00000
7 -13.0136 2.00000
8 -11.0463 2.00000
9 -10.4420 2.00000
10 -9.9478 2.00000
11 -9.6050 2.00000
12 -9.3025 2.00000
13 -9.1505 2.00000
14 -8.9394 2.00000
15 -8.5091 2.00000
16 -8.4634 2.00000
17 -8.0470 2.00000
18 -7.6185 2.00000
19 -7.5944 2.00000
20 -7.1481 2.00000
21 -6.9356 2.00000
22 -6.7289 2.00000
23 -6.2184 2.00331
24 -6.1837 2.00671
25 -5.8984 1.98912
26 0.3383 0.00000
27 0.5106 0.00000
28 0.5714 0.00000
29 0.7057 0.00000
30 0.9984 0.00000
31 1.1579 0.00000
32 1.2321 0.00000
33 1.3006 0.00000
34 1.5216 0.00000
35 1.5687 0.00000
--------------------------------------------------------------------------------------------------------
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
13.679 -16.760 -0.045 -0.021 0.004 0.056 0.026 -0.005
-16.760 20.566 0.057 0.026 -0.005 -0.072 -0.033 0.006
-0.045 0.057 -10.251 0.012 -0.038 12.663 -0.016 0.051
-0.021 0.026 0.012 -10.251 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.056 -0.072 12.663 -0.016 0.051 -15.562 0.021 -0.069
0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.562 0.111
-0.005 0.006 0.051 -0.083 12.786 -0.069 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.157 0.071 -0.014 0.064 0.029 -0.006
0.572 0.140 0.145 0.067 -0.013 0.029 0.013 -0.003
0.157 0.145 2.272 -0.029 0.078 0.283 -0.017 0.053
0.071 0.067 -0.029 2.289 -0.117 -0.017 0.287 -0.084
-0.014 -0.013 0.078 -0.117 2.455 0.053 -0.084 0.409
0.064 0.029 0.283 -0.017 0.053 0.040 -0.005 0.015
0.029 0.013 -0.017 0.287 -0.084 -0.005 0.042 -0.023
-0.006 -0.003 0.053 -0.084 0.409 0.015 -0.023 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 59.36379 1260.04792 -200.26837 -58.88883 -59.41643 -730.33127
Hartree 777.88462 1702.64568 606.12320 -51.29152 -42.42114 -475.09610
E(xc) -204.74482 -204.11960 -204.98974 -0.06057 -0.11796 -0.65694
Local -1416.43267 -3521.48965 -994.00098 111.73509 98.84781 1181.10761
n-local 14.09396 14.60472 16.17736 0.47038 0.29163 0.42631
augment 7.70409 6.92351 7.77690 -0.10216 0.04661 0.77060
Kinetic 752.39795 733.81798 757.85609 -3.54782 2.82286 24.19968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2000334 -0.0363827 -3.7924906 -1.6854469 0.0533808 0.4198975
in kB -3.5248437 -0.0582915 -6.0762425 -2.7003849 0.0855255 0.6727503
external PRESSURE = -3.2197926 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.196E+03 0.663E+02 0.390E+02 -.214E+03 -.748E+02 -.162E+01 0.182E+02 0.849E+01 0.766E-04 -.226E-03 0.213E-03
-.116E+03 -.394E+02 0.170E+03 0.116E+03 0.400E+02 -.189E+03 -.980E-01 -.722E+00 0.193E+02 0.427E-03 -.447E-04 -.500E-03
0.696E+02 0.667E+02 -.195E+03 -.646E+02 -.730E+02 0.215E+03 -.496E+01 0.634E+01 -.199E+02 0.161E-03 -.456E-03 0.137E-02
0.928E+02 -.147E+03 0.109E+01 -.105E+03 0.156E+03 -.824E+01 0.119E+02 -.886E+01 0.728E+01 0.222E-03 0.557E-04 0.636E-03
0.118E+03 0.141E+03 -.111E+02 -.121E+03 -.143E+03 0.108E+02 0.286E+01 0.210E+01 0.199E+00 -.557E-03 0.726E-03 0.132E-02
-.172E+03 0.779E+02 0.396E+02 0.175E+03 -.778E+02 -.396E+02 -.301E+01 -.869E-01 -.378E-01 0.497E-03 0.434E-03 -.233E-03
0.107E+03 -.852E+02 -.137E+03 -.109E+03 0.865E+02 0.140E+03 0.201E+01 -.132E+01 -.262E+01 -.280E-03 -.161E-02 0.127E-02
-.800E+02 -.158E+03 0.545E+02 0.830E+02 0.160E+03 -.562E+02 -.308E+01 -.170E+01 0.168E+01 0.110E-02 0.132E-03 -.678E-03
0.116E+02 0.424E+02 -.277E+02 -.117E+02 -.451E+02 0.296E+02 0.108E+00 0.268E+01 -.183E+01 -.600E-04 -.690E-04 0.119E-03
0.461E+02 0.142E+02 0.278E+02 -.486E+02 -.140E+02 -.298E+02 0.244E+01 -.163E+00 0.203E+01 -.119E-03 -.704E-05 0.287E-04
-.318E+02 0.231E+02 0.401E+02 0.331E+02 -.244E+02 -.427E+02 -.134E+01 0.118E+01 0.269E+01 0.955E-04 -.540E-04 -.138E-03
-.459E+02 0.670E+01 -.297E+02 0.479E+02 -.657E+01 0.321E+02 -.195E+01 -.221E+00 -.244E+01 0.109E-03 0.363E-04 0.110E-03
0.514E+02 -.146E+02 -.109E+02 -.545E+02 0.151E+02 0.106E+02 0.312E+01 -.511E+00 0.177E+00 -.143E-03 -.521E-04 0.147E-03
-.583E+01 -.227E+02 -.491E+02 0.703E+01 0.239E+02 0.517E+02 -.117E+01 -.113E+01 -.272E+01 0.136E-04 -.127E-04 0.161E-03
0.683E+00 -.312E+02 0.246E+02 0.172E+01 0.343E+02 -.278E+02 -.265E+01 -.281E+01 0.324E+01 0.670E-04 0.164E-03 -.368E-04
-.183E+01 -.312E+02 0.448E+02 0.125E+01 0.328E+02 -.475E+02 0.425E+00 -.154E+01 0.282E+01 0.799E-04 0.114E-03 -.157E-03
-.397E+02 -.330E+02 -.190E+02 0.420E+02 0.345E+02 0.208E+02 -.214E+01 -.152E+01 -.176E+01 0.951E-04 0.845E-04 0.391E-04
0.294E+02 -.180E+02 -.235E+01 -.323E+02 0.156E+02 0.551E+01 0.277E+01 0.284E+01 -.323E+01 -.351E-04 0.191E-03 0.328E-04
-----------------------------------------------------------------------------------------------
-.361E+01 -.127E+02 -.134E+02 0.711E-14 -.130E-12 0.116E-12 0.360E+01 0.127E+02 0.134E+02 0.174E-02 -.596E-03 0.371E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70417 2.21073 4.88411 -0.029838 -0.046041 0.016735
5.52810 4.64069 4.03209 0.273467 -0.192453 -0.053043
3.28241 3.53530 6.78248 0.008597 0.101485 0.001495
3.69497 5.87485 5.47612 -0.019840 -0.117203 0.134689
3.31548 2.23956 5.76745 0.042447 -0.018328 -0.080158
5.99261 3.12776 4.44328 0.124608 -0.021192 0.007271
2.99080 5.15879 6.78217 0.019481 -0.016858 -0.033958
5.03943 6.10845 4.54293 -0.084020 -0.036117 -0.008108
3.26574 1.01719 6.60009 0.008437 -0.070996 0.043481
2.17172 2.32047 4.82174 -0.064058 -0.009242 -0.032848
6.61120 2.56428 3.21762 0.009058 -0.179678 0.093921
6.92725 3.22740 5.60198 0.056894 -0.091249 -0.040559
1.52244 5.40164 6.69354 0.066705 0.007492 -0.045926
3.54946 5.69666 8.05579 0.027918 0.001450 -0.105549
3.51860 8.18530 4.24344 -0.245708 0.320037 0.017493
4.81845 6.83330 3.26832 -0.159159 0.025483 0.113750
6.05228 6.81450 5.37370 0.072107 -0.053932 0.039741
3.11577 7.76829 4.72374 -0.107093 0.397342 -0.068427
-----------------------------------------------------------------------------------
total drift: -0.002662 0.004102 -0.006766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0283727725 eV
energy without entropy= -91.0434275549 energy(sigma->0) = -91.03339103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.237 2.984 0.005 4.226
3 1.238 2.967 0.005 4.211
4 1.234 2.976 0.005 4.215
5 0.674 0.958 0.304 1.936
6 0.673 0.962 0.311 1.946
7 0.671 0.950 0.301 1.923
8 0.674 0.959 0.308 1.941
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 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 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.24 26.15
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.694
User time (sec): 152.934
System time (sec): 0.760
Elapsed time (sec): 153.862
Maximum memory used (kb): 887004.
Average memory used (kb): N/A
Minor page faults: 166207
Major page faults: 0
Voluntary context switches: 2200