iterations/neb0_image03_iter79_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 00:09:42
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 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.527 0.479 0.388- 6 1.64 8 1.65
3 0.326 0.368 0.671- 7 1.63 5 1.64
4 0.317 0.616 0.585- 18 0.97 7 1.65
5 0.330 0.237 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.334 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.272 0.518 0.710- 13 1.48 14 1.48 3 1.63 4 1.65
8 0.532 0.644 0.387- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.328 0.116 0.659- 5 1.49
10 0.214 0.239 0.480- 5 1.49
11 0.657 0.269 0.317- 6 1.49
12 0.683 0.353 0.549- 6 1.50
13 0.124 0.514 0.722- 7 1.48
14 0.336 0.559 0.837- 7 1.48
15 0.395 0.698 0.366- 8 1.49
16 0.615 0.688 0.272- 8 1.48
17 0.594 0.694 0.512- 8 1.49
18 0.305 0.712 0.590- 4 0.97
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)
0.467639280 0.233404040 0.482339570
0.526975720 0.478719310 0.387508360
0.326000540 0.368492980 0.670520930
0.316962850 0.616221680 0.585115120
0.330107300 0.237425120 0.572470320
0.588844150 0.334117830 0.433566430
0.271634730 0.517579900 0.709750050
0.531932710 0.643548590 0.386520720
0.328160600 0.116315920 0.658949780
0.213731500 0.239305640 0.479598420
0.657091870 0.269405860 0.317402570
0.682525640 0.353351750 0.548736810
0.123834150 0.513872880 0.721682800
0.336340800 0.559358940 0.836694070
0.394665530 0.697679490 0.366194490
0.614782190 0.687760900 0.271714740
0.593690260 0.693716420 0.512275620
0.305166280 0.712240690 0.590017210
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)
0.46763928 0.23340404 0.48233957
0.52697572 0.47871931 0.38750836
0.32600054 0.36849298 0.67052093
0.31696285 0.61622168 0.58511512
0.33010730 0.23742512 0.57247032
0.58884415 0.33411783 0.43356643
0.27163473 0.51757990 0.70975005
0.53193271 0.64354859 0.38652072
0.32816060 0.11631592 0.65894978
0.21373150 0.23930564 0.47959842
0.65709187 0.26940586 0.31740257
0.68252564 0.35335175 0.54873681
0.12383415 0.51387288 0.72168280
0.33634080 0.55935894 0.83669407
0.39466553 0.69767949 0.36619449
0.61478219 0.68776090 0.27171474
0.59369026 0.69371642 0.51227562
0.30516628 0.71224069 0.59001721
position of ions in cartesian coordinates (Angst):
4.67639280 2.33404040 4.82339570
5.26975720 4.78719310 3.87508360
3.26000540 3.68492980 6.70520930
3.16962850 6.16221680 5.85115120
3.30107300 2.37425120 5.72470320
5.88844150 3.34117830 4.33566430
2.71634730 5.17579900 7.09750050
5.31932710 6.43548590 3.86520720
3.28160600 1.16315920 6.58949780
2.13731500 2.39305640 4.79598420
6.57091870 2.69405860 3.17402570
6.82525640 3.53351750 5.48736810
1.23834150 5.13872880 7.21682800
3.36340800 5.59358940 8.36694070
3.94665530 6.97679490 3.66194490
6.14782190 6.87760900 2.71714740
5.93690260 6.93716420 5.12275620
3.05166280 7.12240690 5.90017210
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 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 : 632
total energy-change (2. order) : 0.3675070E+03 (-0.1432229E+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 = 975.42642334
-Hartree energ DENC = -2768.95379584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01537350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00697028
eigenvalues EBANDS = -271.69885557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.50699313 eV
energy without entropy = 367.51396342 energy(sigma->0) = 367.50931656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3646115E+03 (-0.3520736E+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 = 975.42642334
-Hartree energ DENC = -2768.95379584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01537350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.31873150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.89553697 eV
energy without entropy = 2.89408749 energy(sigma->0) = 2.89505381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9850280E+02 (-0.9818423E+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 = 975.42642334
-Hartree energ DENC = -2768.95379584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01537350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02150996
eigenvalues EBANDS = -734.84159518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60726623 eV
energy without entropy = -95.62877619 energy(sigma->0) = -95.61443621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4534690E+01 (-0.4525159E+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 = 975.42642334
-Hartree energ DENC = -2768.95379584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01537350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721656
eigenvalues EBANDS = -739.38199160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14195605 eV
energy without entropy = -100.16917261 energy(sigma->0) = -100.15102824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8839660E-01 (-0.8836063E-01)
number of electron 49.9999940 magnetization
augmentation part 2.6731557 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2768.95379584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01537350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02670010
eigenvalues EBANDS = -739.46987175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23035265 eV
energy without entropy = -100.25705276 energy(sigma->0) = -100.23925269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8598897E+01 (-0.3070398E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1150068 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2872.17033775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71408688
PAW double counting = 3106.79332068 -3045.21098804
entropy T*S EENTRO = 0.02651729
eigenvalues EBANDS = -632.84562888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63145528 eV
energy without entropy = -91.65797257 energy(sigma->0) = -91.64029438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8478042E+00 (-0.1841399E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0263616 magnetization
Broyden mixing:
rms(total) = 0.48310E+00 rms(broyden)= 0.48303E+00
rms(prec ) = 0.59298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.1441 1.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2899.34569310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83338192
PAW double counting = 4737.44106455 -4675.98245373
entropy T*S EENTRO = 0.02618158
eigenvalues EBANDS = -606.81770681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78365106 eV
energy without entropy = -90.80983264 energy(sigma->0) = -90.79237825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4055031E+00 (-0.5728440E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0496600 magnetization
Broyden mixing:
rms(total) = 0.16464E+00 rms(broyden)= 0.16462E+00
rms(prec ) = 0.23068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1922 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2914.83576571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08080542
PAW double counting = 5458.25074137 -5396.79599930
entropy T*S EENTRO = 0.02533246
eigenvalues EBANDS = -592.16483673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37814795 eV
energy without entropy = -90.40348041 energy(sigma->0) = -90.38659211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9541203E-01 (-0.1390435E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0530738 magnetization
Broyden mixing:
rms(total) = 0.43788E-01 rms(broyden)= 0.43762E-01
rms(prec ) = 0.91253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.3588 1.1143 1.1143 1.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2931.17736249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10311341
PAW double counting = 5754.49983387 -5693.09934831
entropy T*S EENTRO = 0.02460853
eigenvalues EBANDS = -576.69515547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28273592 eV
energy without entropy = -90.30734445 energy(sigma->0) = -90.29093876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8041904E-02 (-0.4944609E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0421299 magnetization
Broyden mixing:
rms(total) = 0.33774E-01 rms(broyden)= 0.33758E-01
rms(prec ) = 0.59093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
2.2726 2.2726 0.9156 1.1304 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2940.23691067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47515248
PAW double counting = 5788.67027790 -5727.28397318
entropy T*S EENTRO = 0.02440684
eigenvalues EBANDS = -567.98522192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27469401 eV
energy without entropy = -90.29910086 energy(sigma->0) = -90.28282963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3749176E-02 (-0.7893027E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0460005 magnetization
Broyden mixing:
rms(total) = 0.11609E-01 rms(broyden)= 0.11605E-01
rms(prec ) = 0.32768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
2.7070 2.2003 1.0296 1.0837 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2941.71777020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42822136
PAW double counting = 5732.84829115 -5671.42408456
entropy T*S EENTRO = 0.02515233
eigenvalues EBANDS = -566.49982780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27844319 eV
energy without entropy = -90.30359552 energy(sigma->0) = -90.28682730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2684042E-02 (-0.5023327E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0479753 magnetization
Broyden mixing:
rms(total) = 0.12355E-01 rms(broyden)= 0.12350E-01
rms(prec ) = 0.23778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
2.7027 2.7027 0.9550 1.1766 1.1766 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2944.50672860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51000383
PAW double counting = 5733.89846327 -5672.46469413
entropy T*S EENTRO = 0.02507865
eigenvalues EBANDS = -563.80482479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28112723 eV
energy without entropy = -90.30620588 energy(sigma->0) = -90.28948678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4067145E-02 (-0.1975221E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0463451 magnetization
Broyden mixing:
rms(total) = 0.84624E-02 rms(broyden)= 0.84592E-02
rms(prec ) = 0.15271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
3.6654 2.5044 2.1583 0.9211 1.0791 1.0791 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2945.74573621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50593404
PAW double counting = 5719.54967370 -5658.11141116
entropy T*S EENTRO = 0.02454113
eigenvalues EBANDS = -562.56977040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28519438 eV
energy without entropy = -90.30973550 energy(sigma->0) = -90.29337475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2997199E-02 (-0.9854590E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0457127 magnetization
Broyden mixing:
rms(total) = 0.63070E-02 rms(broyden)= 0.63059E-02
rms(prec ) = 0.98162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
4.4924 2.5650 2.2943 1.1692 1.1692 1.0470 0.9192 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.06581546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54121103
PAW double counting = 5730.39985214 -5668.96053846
entropy T*S EENTRO = 0.02448411
eigenvalues EBANDS = -561.28895947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28819158 eV
energy without entropy = -90.31267568 energy(sigma->0) = -90.29635294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2431037E-02 (-0.5802213E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0457102 magnetization
Broyden mixing:
rms(total) = 0.27757E-02 rms(broyden)= 0.27728E-02
rms(prec ) = 0.50892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
5.4147 2.6516 2.2243 1.6715 1.1759 1.1759 0.9311 1.0206 1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.42534354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54332209
PAW double counting = 5727.86464491 -5666.42670989
entropy T*S EENTRO = 0.02465602
eigenvalues EBANDS = -560.93276673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29062261 eV
energy without entropy = -90.31527863 energy(sigma->0) = -90.29884129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1840151E-02 (-0.3608791E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0469046 magnetization
Broyden mixing:
rms(total) = 0.27704E-02 rms(broyden)= 0.27688E-02
rms(prec ) = 0.39590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
5.9016 2.9301 2.6321 1.6569 1.2671 1.1698 1.1698 0.9905 0.9130 1.0103
1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.34396634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52916673
PAW double counting = 5726.48202052 -5665.04162608
entropy T*S EENTRO = 0.02475498
eigenvalues EBANDS = -561.00438711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29246276 eV
energy without entropy = -90.31721774 energy(sigma->0) = -90.30071442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6736729E-03 (-0.8714717E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0464851 magnetization
Broyden mixing:
rms(total) = 0.17864E-02 rms(broyden)= 0.17862E-02
rms(prec ) = 0.23626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8763
6.3137 2.9363 2.3875 2.0014 1.0342 1.0342 1.4508 1.2054 1.2054 1.1757
0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.50651747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53515854
PAW double counting = 5729.52786021 -5668.08955681
entropy T*S EENTRO = 0.02471957
eigenvalues EBANDS = -560.84637501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29313644 eV
energy without entropy = -90.31785600 energy(sigma->0) = -90.30137629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3557139E-03 (-0.9385871E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0460900 magnetization
Broyden mixing:
rms(total) = 0.10455E-02 rms(broyden)= 0.10443E-02
rms(prec ) = 0.14141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9156
6.9435 3.6791 2.5013 2.2979 1.0458 1.0458 1.1939 1.1939 0.9582 0.9983
0.9983 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.45947573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53205590
PAW double counting = 5729.75841335 -5668.32032491
entropy T*S EENTRO = 0.02464643
eigenvalues EBANDS = -560.89038173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29349215 eV
energy without entropy = -90.31813857 energy(sigma->0) = -90.30170762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9627663E-04 (-0.1094143E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0462197 magnetization
Broyden mixing:
rms(total) = 0.61138E-03 rms(broyden)= 0.61125E-03
rms(prec ) = 0.83082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9472
7.3395 3.8309 2.4368 2.4368 1.5886 1.2408 1.2408 1.0407 1.0407 1.1150
1.1150 0.9590 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.41974069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52963394
PAW double counting = 5729.25482819 -5667.81625944
entropy T*S EENTRO = 0.02466972
eigenvalues EBANDS = -560.92829469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29358843 eV
energy without entropy = -90.31825814 energy(sigma->0) = -90.30181167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.8025645E-04 (-0.1682448E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0463935 magnetization
Broyden mixing:
rms(total) = 0.40354E-03 rms(broyden)= 0.40311E-03
rms(prec ) = 0.53968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
7.6241 4.3525 2.6145 2.6145 1.8466 1.4933 1.0774 1.0774 0.9876 0.9876
1.1709 1.1709 0.9989 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.40269690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52912548
PAW double counting = 5729.06851159 -5667.62952213
entropy T*S EENTRO = 0.02469818
eigenvalues EBANDS = -560.94535944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29366868 eV
energy without entropy = -90.31836687 energy(sigma->0) = -90.30190141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4333459E-04 (-0.6895029E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0463642 magnetization
Broyden mixing:
rms(total) = 0.29065E-03 rms(broyden)= 0.29054E-03
rms(prec ) = 0.37251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
7.7783 4.4984 2.7176 2.5369 2.1018 1.6763 1.0909 1.0909 1.0133 1.0133
1.1371 1.1371 0.9563 0.9563 0.9242 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.41022314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52973869
PAW double counting = 5728.93033198 -5667.49158786
entropy T*S EENTRO = 0.02469942
eigenvalues EBANDS = -560.93824565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29371202 eV
energy without entropy = -90.31841143 energy(sigma->0) = -90.30194516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7407885E-05 (-0.2265744E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0463642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.42642334
-Hartree energ DENC = -2947.41666123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53007555
PAW double counting = 5728.96662022 -5667.52795955
entropy T*S EENTRO = 0.02469115
eigenvalues EBANDS = -560.93206011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29371943 eV
energy without entropy = -90.31841058 energy(sigma->0) = -90.30194981
--------------------------------------------------------------------------------------------------------
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 -79.6371 2 -79.5254 3 -79.7218 4 -79.6972 5 -93.1317
6 -93.0665 7 -93.0051 8 -92.5210 9 -39.7032 10 -39.6524
11 -39.6039 12 -39.5636 13 -39.5366 14 -39.5756 15 -39.4541
16 -39.3969 17 -39.5639 18 -44.1089
E-fermi : -5.6940 XC(G=0): -2.6351 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3008 2.00000
2 -23.9698 2.00000
3 -23.6252 2.00000
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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
13.670 -16.749 -0.049 -0.020 0.008 0.061 0.025 -0.011
-16.749 20.551 0.062 0.025 -0.011 -0.078 -0.032 0.014
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-0.020 0.025 0.015 -10.246 0.063 -0.020 12.656 -0.084
0.008 -0.011 -0.039 0.063 -10.325 0.052 -0.084 12.762
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-0.011 0.014 0.052 -0.084 12.762 -0.069 0.112 -15.694
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.069 -0.030 0.068 0.028 -0.012
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-0.012 -0.005 0.053 -0.086 0.396 0.015 -0.024 0.072
------------------------ 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 -87.80310 1170.28917 -107.06176 -59.11159 -74.10010 -658.55667
Hartree 704.54333 1533.48024 709.39473 -42.49128 -49.13506 -471.55174
E(xc) -204.54349 -203.33474 -204.54036 -0.04231 -0.05620 -0.42009
Local -1211.59311 -3238.05282 -1198.86610 97.90362 122.40385 1116.49540
n-local 16.48295 16.06022 16.34847 -0.20628 -0.17900 0.22866
augment 8.17440 5.50984 8.16951 0.22927 0.04362 0.53010
Kinetic 764.49122 705.65222 766.65758 3.99838 0.87287 12.64702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7147451 -2.8627989 -2.3648646 0.2798092 -0.1500212 -0.6273098
in kB -4.3495030 -4.5867115 -3.7889324 0.4483040 -0.2403606 -1.0050616
external PRESSURE = -4.2417156 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.194E+03 0.614E+02 0.482E+02 -.214E+03 -.696E+02 -.343E+01 0.199E+02 0.818E+01 0.139E-03 -.161E-03 0.598E-04
-.410E+02 -.387E+02 0.135E+03 0.277E+02 0.350E+02 -.144E+03 0.134E+02 0.343E+01 0.896E+01 0.701E-03 0.585E-04 0.391E-03
0.380E+02 0.660E+02 -.157E+03 -.279E+02 -.700E+02 0.168E+03 -.100E+02 0.393E+01 -.118E+02 -.195E-03 -.335E-03 -.592E-03
0.539E+02 -.133E+03 0.294E+02 -.407E+02 0.112E+03 -.559E+02 -.133E+02 0.209E+02 0.265E+02 0.513E-03 -.233E-03 -.570E-03
0.111E+03 0.141E+03 -.962E+01 -.114E+03 -.143E+03 0.922E+01 0.273E+01 0.217E+01 0.342E+00 0.125E-03 -.334E-03 -.183E-03
-.168E+03 0.613E+02 0.372E+02 0.172E+03 -.617E+02 -.369E+02 -.360E+01 0.384E+00 -.305E+00 0.470E-03 -.114E-02 0.303E-03
0.985E+02 -.573E+02 -.151E+03 -.101E+03 0.590E+02 0.153E+03 0.203E+01 -.174E+01 -.247E+01 0.179E-03 0.536E-03 -.639E-03
-.464E+02 -.146E+03 0.541E+02 0.471E+02 0.150E+03 -.549E+02 -.884E+00 -.399E+01 0.768E+00 0.546E-04 0.113E-02 0.679E-04
0.970E+01 0.425E+02 -.274E+02 -.971E+01 -.451E+02 0.293E+02 0.393E-01 0.256E+01 -.185E+01 -.568E-05 -.438E-04 -.596E-04
0.452E+02 0.157E+02 0.272E+02 -.477E+02 -.157E+02 -.292E+02 0.246E+01 -.397E-01 0.199E+01 0.888E-05 -.416E-04 0.350E-04
-.325E+02 0.236E+02 0.370E+02 0.339E+02 -.249E+02 -.393E+02 -.144E+01 0.136E+01 0.245E+01 0.540E-04 -.120E-03 0.248E-04
-.450E+02 0.258E+01 -.289E+02 0.469E+02 -.217E+01 0.312E+02 -.193E+01 -.388E+00 -.240E+01 0.354E-04 -.774E-04 -.180E-04
0.499E+02 -.513E+01 -.172E+02 -.532E+02 0.505E+01 0.175E+02 0.317E+01 0.868E-01 -.242E+00 -.460E-04 -.166E-04 -.680E-05
-.879E+01 -.172E+02 -.477E+02 0.102E+02 0.181E+02 0.505E+02 -.140E+01 -.888E+00 -.272E+01 0.218E-04 0.495E-04 0.104E-04
0.260E+02 -.303E+02 0.256E+02 -.288E+02 0.314E+02 -.261E+02 0.291E+01 -.107E+01 0.416E+00 0.647E-04 0.732E-04 0.702E-04
-.252E+02 -.230E+02 0.337E+02 0.271E+02 0.240E+02 -.363E+02 -.173E+01 -.943E+00 0.243E+01 0.253E-04 0.122E-03 -.135E-06
-.296E+02 -.289E+02 -.236E+02 0.309E+02 0.300E+02 0.263E+02 -.129E+01 -.103E+01 -.263E+01 -.481E-04 0.751E-04 -.386E-04
0.200E+02 -.104E+03 -.633E+01 -.210E+02 0.113E+03 0.658E+01 0.912E+00 -.829E+01 -.178E+00 0.149E-03 -.614E-03 -.638E-04
-----------------------------------------------------------------------------------------------
0.113E+02 -.364E+02 -.274E+02 0.711E-13 -.284E-13 0.231E-13 -.113E+02 0.364E+02 0.274E+02 0.225E-02 -.107E-02 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67639 2.33404 4.82340 0.024621 0.091235 0.013862
5.26976 4.78719 3.87508 0.100916 -0.209099 -0.027026
3.26001 3.68493 6.70521 0.084798 -0.064918 0.036962
3.16963 6.16222 5.85115 -0.012579 -0.012827 0.044747
3.30107 2.37425 5.72470 -0.010126 -0.064237 -0.065664
5.88844 3.34118 4.33566 -0.006602 0.053761 0.016468
2.71635 5.17580 7.09750 -0.016638 0.013268 0.017002
5.31933 6.43549 3.86521 -0.174112 -0.032579 -0.072462
3.28161 1.16316 6.58950 0.028490 -0.009292 -0.021921
2.13732 2.39306 4.79598 -0.036471 0.008391 0.002509
6.57092 2.69406 3.17403 -0.097652 0.047617 0.108285
6.82526 3.53352 5.48737 -0.021626 0.022751 -0.089736
1.23834 5.13873 7.21683 -0.129909 0.009809 0.054327
3.36341 5.59359 8.36694 0.007685 -0.011484 0.075100
3.94666 6.97679 3.66194 0.123738 0.050674 -0.080872
6.14782 6.87761 2.71715 0.189251 0.027274 -0.141649
5.93690 6.93716 5.12276 0.002146 0.079298 0.062319
3.05166 7.12241 5.90017 -0.055930 0.000360 0.067749
-----------------------------------------------------------------------------------
total drift: 0.026601 -0.012804 0.017179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2937194251 eV
energy without entropy= -90.3184105770 energy(sigma->0) = -90.30194981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.210
2 1.232 2.977 0.005 4.214
3 1.233 2.985 0.005 4.222
4 1.244 2.956 0.010 4.210
5 0.671 0.957 0.308 1.937
6 0.669 0.951 0.304 1.925
7 0.674 0.967 0.305 1.946
8 0.687 0.977 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 156.739
User time (sec): 155.903
System time (sec): 0.836
Elapsed time (sec): 156.921
Maximum memory used (kb): 889296.
Average memory used (kb): N/A
Minor page faults: 172277
Major page faults: 0
Voluntary context switches: 2654