iterations/neb0_image05_iter95_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 00:54:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.420- 6 1.63 8 1.70
3 0.326 0.357 0.674- 7 1.62 5 1.66
4 0.340 0.595 0.543- 18 0.99 7 1.69 8 2.05
5 0.332 0.223 0.575- 10 1.49 9 1.49 1 1.63 3 1.66
6 0.591 0.333 0.447- 11 1.48 12 1.49 2 1.63 1 1.66
7 0.288 0.514 0.682- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.501 0.649 0.428- 16 1.49 17 1.49 15 1.58 2 1.70 4 2.05
9 0.327 0.101 0.660- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.650 0.279 0.321- 6 1.48
12 0.689 0.330 0.558- 6 1.49
13 0.142 0.540 0.674- 7 1.48
14 0.358 0.575 0.797- 7 1.48
15 0.405 0.775 0.435- 8 1.58
16 0.530 0.675 0.285- 8 1.49
17 0.600 0.697 0.529- 8 1.49
18 0.314 0.690 0.529- 4 0.99
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)
0.471314380 0.225997910 0.490164930
0.531820820 0.482386140 0.419960650
0.326217940 0.356789690 0.674112710
0.340063600 0.595374620 0.543249570
0.331986260 0.223169110 0.575193640
0.590584850 0.332910550 0.446509450
0.287512450 0.514303960 0.681610550
0.501007680 0.648983580 0.428061620
0.326534760 0.100993510 0.660049520
0.214979810 0.230705970 0.483989650
0.649588190 0.279331600 0.321255600
0.689293480 0.330450350 0.558288000
0.141825620 0.539821790 0.674215520
0.358018000 0.574653930 0.796937220
0.405261160 0.775010830 0.435142480
0.530262970 0.674769830 0.284608960
0.599994470 0.696648400 0.528916970
0.313819660 0.690216150 0.528790950
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)
0.47131438 0.22599791 0.49016493
0.53182082 0.48238614 0.41996065
0.32621794 0.35678969 0.67411271
0.34006360 0.59537462 0.54324957
0.33198626 0.22316911 0.57519364
0.59058485 0.33291055 0.44650945
0.28751245 0.51430396 0.68161055
0.50100768 0.64898358 0.42806162
0.32653476 0.10099351 0.66004952
0.21497981 0.23070597 0.48398965
0.64958819 0.27933160 0.32125560
0.68929348 0.33045035 0.55828800
0.14182562 0.53982179 0.67421552
0.35801800 0.57465393 0.79693722
0.40526116 0.77501083 0.43514248
0.53026297 0.67476983 0.28460896
0.59999447 0.69664840 0.52891697
0.31381966 0.69021615 0.52879095
position of ions in cartesian coordinates (Angst):
4.71314380 2.25997910 4.90164930
5.31820820 4.82386140 4.19960650
3.26217940 3.56789690 6.74112710
3.40063600 5.95374620 5.43249570
3.31986260 2.23169110 5.75193640
5.90584850 3.32910550 4.46509450
2.87512450 5.14303960 6.81610550
5.01007680 6.48983580 4.28061620
3.26534760 1.00993510 6.60049520
2.14979810 2.30705970 4.83989650
6.49588190 2.79331600 3.21255600
6.89293480 3.30450350 5.58288000
1.41825620 5.39821790 6.74215520
3.58018000 5.74653930 7.96937220
4.05261160 7.75010830 4.35142480
5.30262970 6.74769830 2.84608960
5.99994470 6.96648400 5.28916970
3.13819660 6.90216150 5.28790950
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3736175E+03 (-0.1430949E+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 = 1135.30410525
-Hartree energ DENC = -2927.31066406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64077533
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00215143
eigenvalues EBANDS = -267.73941124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.61747184 eV
energy without entropy = 373.61962327 energy(sigma->0) = 373.61818898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.3705181E+03 (-0.3582062E+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 = 1135.30410525
-Hartree energ DENC = -2927.31066406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64077533
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530738
eigenvalues EBANDS = -638.26501640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.09932549 eV
energy without entropy = 3.09401811 energy(sigma->0) = 3.09755636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9735218E+02 (-0.9700773E+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 = 1135.30410525
-Hartree energ DENC = -2927.31066406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64077533
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177012
eigenvalues EBANDS = -735.62365911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.25285447 eV
energy without entropy = -94.26462460 energy(sigma->0) = -94.25677785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4546785E+01 (-0.4535789E+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 = 1135.30410525
-Hartree energ DENC = -2927.31066406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64077533
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -740.17027193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79963972 eV
energy without entropy = -98.81123742 energy(sigma->0) = -98.80350562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9841335E-01 (-0.9836409E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6607890 magnetization
Broyden mixing:
rms(total) = 0.21894E+01 rms(broyden)= 0.21885E+01
rms(prec ) = 0.26924E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -2927.31066406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64077533
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -740.26868495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.89805307 eV
energy without entropy = -98.90965045 energy(sigma->0) = -98.90191886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8352712E+01 (-0.2860629E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1154953 magnetization
Broyden mixing:
rms(total) = 0.11215E+01 rms(broyden)= 0.11212E+01
rms(prec ) = 0.12632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3025.99977373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13930649
PAW double counting = 3066.83216487 -3005.16742885
entropy T*S EENTRO = 0.01611416
eigenvalues EBANDS = -638.30498067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54534127 eV
energy without entropy = -90.56145543 energy(sigma->0) = -90.55071266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8901664E+00 (-0.1807490E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0283419 magnetization
Broyden mixing:
rms(total) = 0.46897E+00 rms(broyden)= 0.46891E+00
rms(prec ) = 0.57851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.1341 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3052.25695029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24528602
PAW double counting = 4625.16522397 -4563.61479736
entropy T*S EENTRO = 0.01381244
eigenvalues EBANDS = -613.14700609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65517486 eV
energy without entropy = -89.66898730 energy(sigma->0) = -89.65977901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3944423E+00 (-0.6320611E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0487330 magnetization
Broyden mixing:
rms(total) = 0.15436E+00 rms(broyden)= 0.15434E+00
rms(prec ) = 0.21871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.1420 1.1087 1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3067.13743326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47619899
PAW double counting = 5321.80892514 -5260.25436058
entropy T*S EENTRO = 0.01202932
eigenvalues EBANDS = -599.10534860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26073254 eV
energy without entropy = -89.27276186 energy(sigma->0) = -89.26474231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8253573E-01 (-0.1231304E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0537939 magnetization
Broyden mixing:
rms(total) = 0.44867E-01 rms(broyden)= 0.44845E-01
rms(prec ) = 0.94054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.3687 1.1728 1.1728 1.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3081.98001125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39032384
PAW double counting = 5569.63498472 -5508.12333175
entropy T*S EENTRO = 0.01210754
eigenvalues EBANDS = -585.05152636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17819681 eV
energy without entropy = -89.19030435 energy(sigma->0) = -89.18223266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1235192E-01 (-0.5341533E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0412354 magnetization
Broyden mixing:
rms(total) = 0.35135E-01 rms(broyden)= 0.35120E-01
rms(prec ) = 0.62532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.3262 2.3262 0.9079 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3091.18492798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78182818
PAW double counting = 5627.21694101 -5565.72635020
entropy T*S EENTRO = 0.01248879
eigenvalues EBANDS = -576.20508114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16584490 eV
energy without entropy = -89.17833369 energy(sigma->0) = -89.17000783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1453144E-02 (-0.1248212E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0473836 magnetization
Broyden mixing:
rms(total) = 0.12149E-01 rms(broyden)= 0.12142E-01
rms(prec ) = 0.33977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.7081 2.2734 0.9703 1.0734 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3092.74469195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71686899
PAW double counting = 5561.61207557 -5500.07937441
entropy T*S EENTRO = 0.01241407
eigenvalues EBANDS = -574.62384676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16729804 eV
energy without entropy = -89.17971211 energy(sigma->0) = -89.17143606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1752791E-02 (-0.3448619E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0480035 magnetization
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.24965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
2.7482 2.7482 0.9316 1.2846 1.2846 1.1264 1.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3095.40736463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79667922
PAW double counting = 5565.59367938 -5504.05484080
entropy T*S EENTRO = 0.01245654
eigenvalues EBANDS = -572.04891699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16905083 eV
energy without entropy = -89.18150737 energy(sigma->0) = -89.17320301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6087860E-02 (-0.3404211E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0458595 magnetization
Broyden mixing:
rms(total) = 0.77064E-02 rms(broyden)= 0.77022E-02
rms(prec ) = 0.13490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
3.8684 2.3407 2.3407 0.9264 1.1162 1.1162 0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3097.29169696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81343968
PAW double counting = 5560.62815159 -5499.08486239
entropy T*S EENTRO = 0.01259257
eigenvalues EBANDS = -570.19201963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17513869 eV
energy without entropy = -89.18773126 energy(sigma->0) = -89.17933622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2426416E-02 (-0.8645371E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0453480 magnetization
Broyden mixing:
rms(total) = 0.59325E-02 rms(broyden)= 0.59317E-02
rms(prec ) = 0.94292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7986
4.7840 2.5307 2.3867 1.2054 1.2054 0.9057 1.0540 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.29171823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84286811
PAW double counting = 5567.79261432 -5506.24938637
entropy T*S EENTRO = 0.01257152
eigenvalues EBANDS = -569.22377092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17756511 eV
energy without entropy = -89.19013663 energy(sigma->0) = -89.18175562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3042234E-02 (-0.1167267E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0456186 magnetization
Broyden mixing:
rms(total) = 0.38675E-02 rms(broyden)= 0.38639E-02
rms(prec ) = 0.58145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
5.5250 2.6453 2.1706 1.4551 1.0542 1.0542 1.1496 1.1496 0.8862 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.52191051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83594132
PAW double counting = 5562.89512706 -5501.35271172
entropy T*S EENTRO = 0.01253051
eigenvalues EBANDS = -568.98884045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18060734 eV
energy without entropy = -89.19313785 energy(sigma->0) = -89.18478418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9904393E-03 (-0.1434653E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0460322 magnetization
Broyden mixing:
rms(total) = 0.26497E-02 rms(broyden)= 0.26492E-02
rms(prec ) = 0.40276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
6.1554 2.8630 2.4441 1.9734 0.9248 1.0789 1.0789 1.1535 1.1535 1.0808
1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.43000916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82599925
PAW double counting = 5561.72149667 -5500.17788591
entropy T*S EENTRO = 0.01254197
eigenvalues EBANDS = -569.07299705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18159778 eV
energy without entropy = -89.19413975 energy(sigma->0) = -89.18577844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1247746E-02 (-0.2656363E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0463558 magnetization
Broyden mixing:
rms(total) = 0.13003E-02 rms(broyden)= 0.12982E-02
rms(prec ) = 0.19609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
6.5255 3.1525 2.2990 2.2990 1.4605 1.0446 1.0446 1.1125 1.1125 0.9033
0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.46539973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82294534
PAW double counting = 5563.85013348 -5502.30664326
entropy T*S EENTRO = 0.01255606
eigenvalues EBANDS = -569.03569386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18284553 eV
energy without entropy = -89.19540159 energy(sigma->0) = -89.18703088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3434936E-03 (-0.3322670E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0461718 magnetization
Broyden mixing:
rms(total) = 0.92955E-03 rms(broyden)= 0.92931E-03
rms(prec ) = 0.13171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.1059 3.5378 2.5727 2.1914 1.0631 1.0631 1.4375 1.1015 1.1015 1.1113
1.1113 0.9255 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.45225353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82243160
PAW double counting = 5564.56792928 -5503.02496655
entropy T*S EENTRO = 0.01255604
eigenvalues EBANDS = -569.04814231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18318902 eV
energy without entropy = -89.19574506 energy(sigma->0) = -89.18737437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1620828E-03 (-0.2178297E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0460445 magnetization
Broyden mixing:
rms(total) = 0.39069E-03 rms(broyden)= 0.39015E-03
rms(prec ) = 0.59245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
7.1522 3.7635 2.5298 2.0541 1.6777 1.6777 1.0607 1.0607 1.1380 1.1380
0.9289 0.9536 1.0567 1.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.46616193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82315045
PAW double counting = 5565.05883075 -5503.51594219
entropy T*S EENTRO = 0.01254992
eigenvalues EBANDS = -569.03503454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18335110 eV
energy without entropy = -89.19590102 energy(sigma->0) = -89.18753441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.9929820E-04 (-0.1561951E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0461156 magnetization
Broyden mixing:
rms(total) = 0.58179E-03 rms(broyden)= 0.58151E-03
rms(prec ) = 0.75902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.5986 4.5367 2.7117 2.4751 2.0074 1.5163 1.0593 1.0593 0.9032 0.9754
0.9754 1.0987 1.0987 1.0291 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.45045157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82255657
PAW double counting = 5564.48537960 -5502.94233635
entropy T*S EENTRO = 0.01254364
eigenvalues EBANDS = -569.05039874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18345040 eV
energy without entropy = -89.19599405 energy(sigma->0) = -89.18763162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3351053E-04 (-0.4264631E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0460729 magnetization
Broyden mixing:
rms(total) = 0.36129E-03 rms(broyden)= 0.36126E-03
rms(prec ) = 0.46332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
7.7113 4.7054 2.8008 2.5142 1.9285 1.4964 1.1040 1.1040 1.0567 1.0567
1.1280 1.1280 0.9173 0.9173 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.45144781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82272816
PAW double counting = 5564.65414243 -5503.11116987
entropy T*S EENTRO = 0.01254725
eigenvalues EBANDS = -569.04954052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18348391 eV
energy without entropy = -89.19603116 energy(sigma->0) = -89.18766633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7276578E-05 (-0.4723719E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0460729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.30410525
-Hartree energ DENC = -3098.45389131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82282439
PAW double counting = 5564.69394922 -5503.15104231
entropy T*S EENTRO = 0.01255081
eigenvalues EBANDS = -569.04713844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18349119 eV
energy without entropy = -89.19604200 energy(sigma->0) = -89.18767479
--------------------------------------------------------------------------------------------------------
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 -79.5230 2 -78.9973 3 -80.1079 4 -80.9881 5 -93.2574
6 -92.7894 7 -93.7175 8 -92.7262 9 -39.8511 10 -39.7522
11 -39.3370 12 -39.3316 13 -40.2388 14 -40.2262 15 -38.7517
16 -38.8766 17 -39.1637 18 -44.4900
E-fermi : -5.0724 XC(G=0): -2.5866 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4138 2.00000
2 -24.2660 2.00000
3 -23.5962 2.00000
4 -22.8809 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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--------------------------------------------------------------------------------------------------------
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
13.652 -16.725 -0.046 -0.022 0.015 0.058 0.028 -0.019
-16.725 20.521 0.059 0.028 -0.020 -0.074 -0.035 0.025
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-0.022 0.028 0.015 -10.218 0.060 -0.021 12.617 -0.080
0.015 -0.020 -0.043 0.060 -10.302 0.057 -0.080 12.730
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0.028 -0.035 -0.021 12.617 -0.080 0.028 -15.497 0.107
-0.019 0.025 0.057 -0.080 12.730 -0.077 0.107 -15.649
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.162 0.078 -0.053 0.066 0.031 -0.021
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0.162 0.151 2.282 -0.033 0.080 0.294 -0.022 0.059
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-0.021 -0.010 0.059 -0.081 0.398 0.017 -0.022 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 25.78934 1358.77492 -249.26230 -93.68460 -128.41559 -690.16828
Hartree 784.56960 1723.37986 590.49820 -53.31224 -79.91052 -477.70196
E(xc) -204.37934 -203.34183 -204.63995 -0.01844 -0.24966 -0.66593
Local -1396.72886 -3624.13952 -937.31577 141.35834 202.21470 1150.89985
n-local 13.37051 15.50842 15.23075 -2.78177 0.56711 2.46731
augment 8.09213 5.76793 8.25141 0.78125 0.23932 0.39060
Kinetic 760.18758 711.96273 768.13943 8.47459 5.60142 13.35715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5659902 -4.5544269 -1.5651812 0.8171411 0.0467756 -1.4212513
in kB -2.5089939 -7.2969995 -2.5076978 1.3092049 0.0749428 -2.2770966
external PRESSURE = -4.1045637 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
-----------------------------------------------------------------------------------------------
-.547E+02 0.199E+03 0.686E+02 0.610E+02 -.218E+03 -.777E+02 -.640E+01 0.189E+02 0.903E+01 0.220E-03 -.135E-02 -.712E-03
-.987E+02 -.368E+02 0.131E+03 0.938E+02 0.394E+02 -.139E+03 0.479E+01 -.284E+01 0.836E+01 -.290E-03 0.624E-03 -.938E-03
0.626E+02 0.714E+02 -.190E+03 -.552E+02 -.797E+02 0.207E+03 -.744E+01 0.827E+01 -.170E+02 -.224E-05 -.347E-03 0.540E-03
0.977E+02 -.105E+03 0.168E+02 -.879E+02 0.856E+02 -.315E+02 -.976E+01 0.192E+02 0.145E+02 -.251E-03 0.146E-04 -.594E-03
0.117E+03 0.147E+03 -.142E+02 -.119E+03 -.149E+03 0.126E+02 0.208E+01 0.244E+01 0.153E+01 0.307E-03 -.127E-03 -.289E-03
-.172E+03 0.637E+02 0.467E+02 0.176E+03 -.639E+02 -.471E+02 -.375E+01 0.356E+00 0.351E+00 -.504E-03 0.374E-03 -.383E-03
0.102E+03 -.775E+02 -.145E+03 -.104E+03 0.788E+02 0.148E+03 0.212E+01 -.133E+01 -.283E+01 -.547E-04 -.421E-05 0.436E-04
-.505E+02 -.147E+03 0.651E+02 0.591E+02 0.154E+03 -.689E+02 -.811E+01 -.734E+01 0.370E+01 0.169E-03 -.603E-03 -.329E-03
0.111E+02 0.418E+02 -.273E+02 -.111E+02 -.444E+02 0.291E+02 0.112E+00 0.263E+01 -.181E+01 -.100E-04 -.140E-03 0.120E-04
0.460E+02 0.157E+02 0.273E+02 -.485E+02 -.156E+02 -.294E+02 0.250E+01 -.155E+00 0.197E+01 -.101E-03 -.320E-04 -.114E-03
-.314E+02 0.207E+02 0.416E+02 0.327E+02 -.218E+02 -.443E+02 -.126E+01 0.115E+01 0.270E+01 0.870E-04 -.113E-03 -.169E-03
-.467E+02 0.758E+01 -.278E+02 0.488E+02 -.752E+01 0.301E+02 -.205E+01 0.816E-01 -.234E+01 0.143E-03 -.294E-04 0.573E-04
0.522E+02 -.130E+02 -.130E+02 -.556E+02 0.134E+02 0.130E+02 0.319E+01 -.558E+00 0.217E+00 -.152E-03 0.150E-04 0.266E-04
-.101E+02 -.237E+02 -.488E+02 0.116E+02 0.250E+02 0.515E+02 -.159E+01 -.132E+01 -.254E+01 0.520E-04 0.899E-04 0.151E-03
0.991E+01 -.443E+02 0.158E+02 -.110E+02 0.462E+02 -.160E+02 0.108E+01 -.213E+01 0.168E+00 -.143E-05 0.136E-03 -.513E-04
-.125E+02 -.227E+02 0.463E+02 0.133E+02 0.233E+02 -.494E+02 -.573E+00 -.537E+00 0.296E+01 0.794E-04 0.300E-04 -.985E-04
-.387E+02 -.297E+02 -.215E+02 0.408E+02 0.307E+02 0.235E+02 -.203E+01 -.101E+01 -.207E+01 0.324E-04 0.750E-04 -.347E-04
0.427E+02 -.962E+02 0.972E+01 -.448E+02 0.103E+03 -.109E+02 0.189E+01 -.720E+01 0.129E+01 -.289E-04 0.597E-04 -.230E-04
-----------------------------------------------------------------------------------------------
0.252E+02 -.286E+02 -.182E+02 0.355E-13 -.853E-13 -.124E-12 -.252E+02 0.286E+02 0.182E+02 -.306E-03 -.133E-02 -.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71314 2.25998 4.90165 -0.114904 0.020077 -0.012596
5.31821 4.82386 4.19961 -0.123198 -0.188743 0.125076
3.26218 3.56790 6.74113 -0.041548 0.003433 -0.021276
3.40064 5.95375 5.43250 0.022287 0.200978 -0.192011
3.31986 2.23169 5.75194 0.038073 0.095320 -0.054370
5.90585 3.32911 4.46509 -0.098821 0.133541 -0.049677
2.87512 5.14304 6.81611 -0.067475 -0.071419 0.154285
5.01008 6.48984 4.28062 0.525279 0.064575 -0.083945
3.26535 1.00994 6.60050 0.054657 0.098434 0.011785
2.14980 2.30706 4.83990 -0.049763 -0.040917 -0.073786
6.49588 2.79332 3.21256 0.022758 -0.003487 -0.036840
6.89293 3.30450 5.58288 0.056364 0.141540 -0.013919
1.41826 5.39822 6.74216 -0.162318 -0.100734 0.287567
3.58018 5.74654 7.96937 -0.083068 -0.023596 0.142582
4.05261 7.75011 4.35142 -0.038193 -0.263560 -0.051198
5.30263 6.74770 2.84609 0.217105 0.057570 -0.206147
5.99994 6.96648 5.28917 0.086463 0.016010 -0.059917
3.13820 6.90216 5.28791 -0.243698 -0.139022 0.134387
-----------------------------------------------------------------------------------
total drift: -0.015961 0.000575 -0.007999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1834911892 eV
energy without entropy= -89.1960420029 energy(sigma->0) = -89.18767479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.212
2 1.233 2.972 0.004 4.209
3 1.236 2.972 0.005 4.214
4 1.249 2.961 0.009 4.218
5 0.673 0.955 0.301 1.929
6 0.669 0.953 0.309 1.931
7 0.679 0.961 0.293 1.933
8 0.659 0.901 0.228 1.788
9 0.152 0.001 0.000 0.152
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.142 0.006 0.000 0.148
--------------------------------------------------
tot 9.15 15.65 1.16 25.96
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.024
User time (sec): 158.236
System time (sec): 0.788
Elapsed time (sec): 159.148
Maximum memory used (kb): 896680.
Average memory used (kb): N/A
Minor page faults: 145506
Major page faults: 0
Voluntary context switches: 2643