iterations/neb0_image03_iter97_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 01:00:10
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 0.467 0.236 0.484- 5 1.64 6 1.64
2 0.527 0.480 0.386- 6 1.64 8 1.65
3 0.326 0.365 0.675- 5 1.64 7 1.64
4 0.319 0.613 0.587- 18 0.98 7 1.66
5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.270 0.515 0.712- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.534 0.644 0.383- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.329 0.113 0.657- 5 1.49
10 0.213 0.239 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.48
12 0.683 0.355 0.547- 6 1.49
13 0.121 0.514 0.723- 7 1.49
14 0.335 0.557 0.839- 7 1.49
15 0.400 0.704 0.360- 8 1.49
16 0.621 0.686 0.269- 8 1.50
17 0.593 0.696 0.511- 8 1.49
18 0.300 0.710 0.590- 4 0.98
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)
0.467010140 0.236014420 0.484401870
0.526504310 0.479655730 0.386054500
0.325929970 0.365444650 0.674602260
0.318564020 0.613457350 0.587334070
0.329412660 0.236423060 0.573780680
0.587836960 0.335823170 0.434481300
0.270480100 0.515436900 0.711788730
0.534445800 0.644475030 0.383207740
0.329215130 0.113245550 0.657416250
0.212768300 0.238998990 0.480782920
0.653922760 0.271152620 0.318979770
0.682868200 0.354885260 0.547249850
0.121420110 0.514341240 0.722889380
0.335121960 0.557387010 0.839288140
0.399648980 0.704058040 0.360197760
0.621497550 0.685846700 0.268544860
0.593052800 0.696364470 0.510502780
0.300386370 0.709507780 0.589555120
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)
0.46701014 0.23601442 0.48440187
0.52650431 0.47965573 0.38605450
0.32592997 0.36544465 0.67460226
0.31856402 0.61345735 0.58733407
0.32941266 0.23642306 0.57378068
0.58783696 0.33582317 0.43448130
0.27048010 0.51543690 0.71178873
0.53444580 0.64447503 0.38320774
0.32921513 0.11324555 0.65741625
0.21276830 0.23899899 0.48078292
0.65392276 0.27115262 0.31897977
0.68286820 0.35488526 0.54724985
0.12142011 0.51434124 0.72288938
0.33512196 0.55738701 0.83928814
0.39964898 0.70405804 0.36019776
0.62149755 0.68584670 0.26854486
0.59305280 0.69636447 0.51050278
0.30038637 0.70950778 0.58955512
position of ions in cartesian coordinates (Angst):
4.67010140 2.36014420 4.84401870
5.26504310 4.79655730 3.86054500
3.25929970 3.65444650 6.74602260
3.18564020 6.13457350 5.87334070
3.29412660 2.36423060 5.73780680
5.87836960 3.35823170 4.34481300
2.70480100 5.15436900 7.11788730
5.34445800 6.44475030 3.83207740
3.29215130 1.13245550 6.57416250
2.12768300 2.38998990 4.80782920
6.53922760 2.71152620 3.18979770
6.82868200 3.54885260 5.47249850
1.21420110 5.14341240 7.22889380
3.35121960 5.57387010 8.39288140
3.99648980 7.04058040 3.60197760
6.21497550 6.85846700 2.68544860
5.93052800 6.96364470 5.10502780
3.00386370 7.09507780 5.89555120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4067 (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) : 0.3668345E+03 (-0.1431754E+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 = 965.76913188
-Hartree energ DENC = -2760.15771210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95232674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00335118
eigenvalues EBANDS = -271.45067660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.83453673 eV
energy without entropy = 366.83788791 energy(sigma->0) = 366.83565379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3637297E+03 (-0.3504028E+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 = 965.76913188
-Hartree energ DENC = -2760.15771210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95232674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144963
eigenvalues EBANDS = -635.18522642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.10478773 eV
energy without entropy = 3.10333809 energy(sigma->0) = 3.10430451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9863149E+02 (-0.9831071E+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 = 965.76913188
-Hartree energ DENC = -2760.15771210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95232674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02485735
eigenvalues EBANDS = -733.84012439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52670253 eV
energy without entropy = -95.55155988 energy(sigma->0) = -95.53498831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4602292E+01 (-0.4592597E+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 = 965.76913188
-Hartree energ DENC = -2760.15771210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95232674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03147582
eigenvalues EBANDS = -738.44903499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12899466 eV
energy without entropy = -100.16047048 energy(sigma->0) = -100.13948660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9114641E-01 (-0.9110970E-01)
number of electron 49.9999861 magnetization
augmentation part 2.6701115 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.27303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2760.15771210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95232674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03100207
eigenvalues EBANDS = -738.53970765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22014107 eV
energy without entropy = -100.25114314 energy(sigma->0) = -100.23047510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8563939E+01 (-0.3057837E+01)
number of electron 49.9999887 magnetization
augmentation part 2.1108960 magnetization
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11612E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2863.13358035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64063231
PAW double counting = 3103.39666783 -3041.80699537
entropy T*S EENTRO = 0.02625292
eigenvalues EBANDS = -632.18346249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65620208 eV
energy without entropy = -91.68245500 energy(sigma->0) = -91.66495305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8449222E+00 (-0.1807873E+00)
number of electron 49.9999890 magnetization
augmentation part 2.0244977 magnetization
Broyden mixing:
rms(total) = 0.48205E+00 rms(broyden)= 0.48198E+00
rms(prec ) = 0.59177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.1376 1.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2889.97923537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74230679
PAW double counting = 4722.91408174 -4661.44180985
entropy T*S EENTRO = 0.02585505
eigenvalues EBANDS = -606.47676135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81127991 eV
energy without entropy = -90.83713497 energy(sigma->0) = -90.81989826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4019256E+00 (-0.5673308E-01)
number of electron 49.9999889 magnetization
augmentation part 2.0470877 magnetization
Broyden mixing:
rms(total) = 0.16641E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.23230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.1859 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2905.56907616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99621402
PAW double counting = 5441.51073184 -5380.04407388
entropy T*S EENTRO = 0.02581179
eigenvalues EBANDS = -591.73324498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40935429 eV
energy without entropy = -90.43516608 energy(sigma->0) = -90.41795822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9440999E-01 (-0.1338011E-01)
number of electron 49.9999889 magnetization
augmentation part 2.0510666 magnetization
Broyden mixing:
rms(total) = 0.45309E-01 rms(broyden)= 0.45284E-01
rms(prec ) = 0.93150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.3028 1.0757 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2921.52923087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99660801
PAW double counting = 5740.71632484 -5679.30344218
entropy T*S EENTRO = 0.02481430
eigenvalues EBANDS = -576.62430148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31494431 eV
energy without entropy = -90.33975861 energy(sigma->0) = -90.32321574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8290103E-02 (-0.4088829E-02)
number of electron 49.9999890 magnetization
augmentation part 2.0418296 magnetization
Broyden mixing:
rms(total) = 0.33345E-01 rms(broyden)= 0.33328E-01
rms(prec ) = 0.63296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
2.0509 2.0509 0.8865 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2928.85299557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30593881
PAW double counting = 5770.28098009 -5708.88146017
entropy T*S EENTRO = 0.02479786
eigenvalues EBANDS = -569.58819829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30665420 eV
energy without entropy = -90.33145206 energy(sigma->0) = -90.31492016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2723320E-02 (-0.6074684E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0436712 magnetization
Broyden mixing:
rms(total) = 0.12137E-01 rms(broyden)= 0.12131E-01
rms(prec ) = 0.37629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.6177 2.3410 0.9575 0.9575 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2931.42543788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32423268
PAW double counting = 5730.72662985 -5669.29694898
entropy T*S EENTRO = 0.02577381
eigenvalues EBANDS = -567.06791008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30937752 eV
energy without entropy = -90.33515133 energy(sigma->0) = -90.31796879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2437575E-02 (-0.4379300E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0446702 magnetization
Broyden mixing:
rms(total) = 0.11600E-01 rms(broyden)= 0.11598E-01
rms(prec ) = 0.24684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
3.0231 2.6407 1.2122 1.2122 0.9751 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2934.86090676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41809344
PAW double counting = 5722.63289348 -5661.18940317
entropy T*S EENTRO = 0.02565650
eigenvalues EBANDS = -563.74243166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31181510 eV
energy without entropy = -90.33747160 energy(sigma->0) = -90.32036726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.5006866E-02 (-0.2975660E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0439970 magnetization
Broyden mixing:
rms(total) = 0.90840E-02 rms(broyden)= 0.90782E-02
rms(prec ) = 0.15025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
3.5483 2.5663 2.0865 0.8846 1.0628 1.0628 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2936.85692402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43047318
PAW double counting = 5705.87182433 -5644.42032238
entropy T*S EENTRO = 0.02513756
eigenvalues EBANDS = -561.77129370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31682196 eV
energy without entropy = -90.34195952 energy(sigma->0) = -90.32520115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3027464E-02 (-0.6883410E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0433368 magnetization
Broyden mixing:
rms(total) = 0.57350E-02 rms(broyden)= 0.57342E-02
rms(prec ) = 0.92955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7535
4.5011 2.5776 2.3281 1.1948 1.1948 0.9275 1.0117 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2937.71544295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45414742
PAW double counting = 5716.04734598 -5654.59642859
entropy T*S EENTRO = 0.02531382
eigenvalues EBANDS = -560.93906818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31984943 eV
energy without entropy = -90.34516325 energy(sigma->0) = -90.32828737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2650846E-02 (-0.1055697E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0436616 magnetization
Broyden mixing:
rms(total) = 0.38106E-02 rms(broyden)= 0.38049E-02
rms(prec ) = 0.59761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
5.2960 2.5586 2.3583 1.2478 0.9887 0.9887 1.1785 1.1785 1.0426 1.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.05811146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45315490
PAW double counting = 5712.72238451 -5651.27113586
entropy T*S EENTRO = 0.02551523
eigenvalues EBANDS = -560.59859066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32250027 eV
energy without entropy = -90.34801551 energy(sigma->0) = -90.33100535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1233103E-02 (-0.1858566E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0437795 magnetization
Broyden mixing:
rms(total) = 0.14768E-02 rms(broyden)= 0.14762E-02
rms(prec ) = 0.29012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
5.9346 3.0662 2.4865 1.9049 1.0403 1.0403 1.1922 1.1922 0.9327 1.0173
1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.03193482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44611883
PAW double counting = 5713.69302858 -5652.24170251
entropy T*S EENTRO = 0.02543849
eigenvalues EBANDS = -560.61896503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32373338 eV
energy without entropy = -90.34917187 energy(sigma->0) = -90.33221287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1010444E-02 (-0.1582555E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0437684 magnetization
Broyden mixing:
rms(total) = 0.99563E-03 rms(broyden)= 0.99456E-03
rms(prec ) = 0.15843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
6.4786 3.1416 2.4206 2.2851 1.0283 1.0283 1.1439 1.1439 1.2335 1.0136
1.0136 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.06922737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44199059
PAW double counting = 5713.84315726 -5652.39187917
entropy T*S EENTRO = 0.02546064
eigenvalues EBANDS = -560.57852884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32474382 eV
energy without entropy = -90.35020446 energy(sigma->0) = -90.33323070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3175694E-03 (-0.2728244E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0437065 magnetization
Broyden mixing:
rms(total) = 0.51890E-03 rms(broyden)= 0.51876E-03
rms(prec ) = 0.81335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.1277 3.6715 2.4361 2.4361 1.0440 1.0440 1.4486 1.1907 1.1907 1.2269
0.9436 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.06467156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44096772
PAW double counting = 5713.44727571 -5651.99599760
entropy T*S EENTRO = 0.02544883
eigenvalues EBANDS = -560.58236756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32506139 eV
energy without entropy = -90.35051022 energy(sigma->0) = -90.33354433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1232499E-03 (-0.1867070E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0437324 magnetization
Broyden mixing:
rms(total) = 0.59475E-03 rms(broyden)= 0.59446E-03
rms(prec ) = 0.80013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.1664 3.7864 2.5516 2.1980 1.0385 1.0385 1.2937 1.2937 0.9399 0.9399
1.0973 1.0973 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.05289933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44046094
PAW double counting = 5713.43206605 -5651.98060057
entropy T*S EENTRO = 0.02546012
eigenvalues EBANDS = -560.59395492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32518464 eV
energy without entropy = -90.35064476 energy(sigma->0) = -90.33367135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3252578E-04 (-0.4952061E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0437257 magnetization
Broyden mixing:
rms(total) = 0.29875E-03 rms(broyden)= 0.29864E-03
rms(prec ) = 0.43511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.7307 4.3460 2.7024 2.4535 2.0788 1.1754 1.1754 1.0767 1.0767 1.1769
1.1769 1.1080 0.9518 0.9518 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.05841674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44119539
PAW double counting = 5713.76956246 -5652.31825419
entropy T*S EENTRO = 0.02546844
eigenvalues EBANDS = -560.58905560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32521717 eV
energy without entropy = -90.35068561 energy(sigma->0) = -90.33370665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.5514745E-04 (-0.1011401E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0437081 magnetization
Broyden mixing:
rms(total) = 0.31801E-03 rms(broyden)= 0.31781E-03
rms(prec ) = 0.40790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.7565 4.5747 2.7318 2.4390 2.0369 1.0368 1.0368 1.3630 1.1699 1.1699
1.0476 0.9368 0.9802 0.9802 1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.04833144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44094167
PAW double counting = 5713.61593822 -5652.16459630
entropy T*S EENTRO = 0.02546035
eigenvalues EBANDS = -560.59896789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32527231 eV
energy without entropy = -90.35073267 energy(sigma->0) = -90.33375910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5488627E-05 (-0.1426108E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0437081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.76913188
-Hartree energ DENC = -2938.04686088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44080863
PAW double counting = 5713.55486507 -5652.10346850
entropy T*S EENTRO = 0.02545534
eigenvalues EBANDS = -560.60036054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32527780 eV
energy without entropy = -90.35073314 energy(sigma->0) = -90.33376292
--------------------------------------------------------------------------------------------------------
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 -79.6439 2 -79.5424 3 -79.7166 4 -79.6695 5 -93.1313
6 -93.0256 7 -93.0330 8 -92.5689 9 -39.7000 10 -39.6704
11 -39.6123 12 -39.6157 13 -39.5277 14 -39.5228 15 -39.4879
16 -39.3689 17 -39.5295 18 -43.9789
E-fermi : -5.7044 XC(G=0): -2.6381 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2583 2.00000
2 -23.9583 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
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-16.751 20.553 0.060 0.024 -0.011 -0.075 -0.031 0.014
-0.047 0.060 -10.247 0.017 -0.040 12.657 -0.022 0.054
-0.019 0.024 0.017 -10.246 0.063 -0.022 12.656 -0.084
0.009 -0.011 -0.040 0.063 -10.327 0.054 -0.084 12.764
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0.024 -0.031 -0.022 12.656 -0.084 0.030 -15.552 0.113
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total augmentation occupancy for first ion, spin component: 1
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-0.012 -0.006 0.056 -0.087 0.398 0.016 -0.024 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 -92.06334 1147.82657 -89.99618 -53.98610 -87.00955 -657.81278
Hartree 697.27274 1517.24219 723.53801 -37.87359 -54.58649 -471.68643
E(xc) -204.42655 -203.25927 -204.45213 -0.05208 -0.08257 -0.41243
Local -1199.07539 -3200.68948 -1229.86947 87.28826 139.35912 1115.92544
n-local 16.33316 16.31334 16.38803 -0.35598 -0.16455 0.27047
augment 8.13109 5.54491 8.16192 0.30931 0.11819 0.51384
Kinetic 763.35036 705.89812 766.14219 4.94273 2.45004 12.61762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9448730 -3.5905608 -2.5545697 0.2725533 0.0841909 -0.5842711
in kB -4.7182088 -5.7527151 -4.0928736 0.4366786 0.1348887 -0.9361060
external PRESSURE = -4.8545992 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.192E+03 0.606E+02 0.490E+02 -.211E+03 -.685E+02 -.355E+01 0.192E+02 0.782E+01 0.507E-03 -.318E-03 -.109E-03
-.372E+02 -.395E+02 0.135E+03 0.235E+02 0.358E+02 -.145E+03 0.138E+02 0.371E+01 0.921E+01 0.237E-03 -.109E-03 -.665E-04
0.374E+02 0.665E+02 -.160E+03 -.268E+02 -.706E+02 0.173E+03 -.107E+02 0.424E+01 -.128E+02 0.569E-04 -.288E-03 -.246E-03
0.473E+02 -.134E+03 0.284E+02 -.310E+02 0.114E+03 -.534E+02 -.164E+02 0.204E+02 0.250E+02 0.480E-03 0.399E-03 -.222E-03
0.113E+03 0.142E+03 -.759E+01 -.115E+03 -.144E+03 0.719E+01 0.239E+01 0.209E+01 0.365E+00 -.429E-03 -.484E-03 0.827E-04
-.167E+03 0.604E+02 0.353E+02 0.171E+03 -.610E+02 -.354E+02 -.388E+01 0.622E+00 0.558E-01 0.605E-03 0.471E-03 -.387E-03
0.101E+03 -.568E+02 -.148E+03 -.103E+03 0.588E+02 0.151E+03 0.175E+01 -.204E+01 -.247E+01 -.387E-04 0.377E-03 -.112E-03
-.467E+02 -.145E+03 0.548E+02 0.475E+02 0.149E+03 -.554E+02 -.828E+00 -.398E+01 0.480E+00 0.588E-04 -.176E-03 0.485E-04
0.928E+01 0.430E+02 -.265E+02 -.927E+01 -.456E+02 0.283E+02 -.586E-02 0.260E+01 -.179E+01 -.262E-04 -.117E-03 -.200E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.244E+01 -.503E-01 0.198E+01 -.752E-04 -.587E-04 -.987E-05
-.326E+02 0.242E+02 0.374E+02 0.341E+02 -.257E+02 -.400E+02 -.144E+01 0.140E+01 0.253E+01 0.711E-04 -.797E-04 0.651E-05
-.454E+02 0.246E+01 -.285E+02 0.475E+02 -.201E+01 0.310E+02 -.202E+01 -.386E+00 -.240E+01 0.572E-04 -.370E-04 -.500E-04
0.494E+02 -.563E+01 -.166E+02 -.524E+02 0.558E+01 0.168E+02 0.311E+01 0.213E-01 -.225E+00 -.865E-04 -.211E-04 0.117E-04
-.854E+01 -.173E+02 -.474E+02 0.988E+01 0.181E+02 0.501E+02 -.139E+01 -.884E+00 -.270E+01 0.331E-04 0.602E-04 0.611E-04
0.254E+02 -.306E+02 0.245E+02 -.281E+02 0.317E+02 -.250E+02 0.282E+01 -.121E+01 0.474E+00 0.858E-04 0.802E-04 0.534E-04
-.258E+02 -.221E+02 0.331E+02 0.276E+02 0.229E+02 -.354E+02 -.175E+01 -.853E+00 0.235E+01 0.218E-04 0.878E-04 0.387E-05
-.286E+02 -.291E+02 -.235E+02 0.298E+02 0.301E+02 0.261E+02 -.119E+01 -.106E+01 -.263E+01 -.529E-04 0.598E-04 -.519E-04
0.253E+02 -.102E+03 -.341E+01 -.267E+02 0.110E+03 0.341E+01 0.138E+01 -.795E+01 0.543E-01 0.974E-04 -.613E-04 -.162E-04
-----------------------------------------------------------------------------------------------
0.155E+02 -.359E+02 -.252E+02 0.391E-13 0.568E-13 -.298E-13 -.154E+02 0.359E+02 0.253E+02 0.160E-02 -.215E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67010 2.36014 4.84402 0.017050 0.010573 -0.021062
5.26504 4.79656 3.86055 0.036254 -0.000877 -0.011084
3.25930 3.65445 6.74602 -0.095612 0.128727 0.080051
3.18564 6.13457 5.87334 -0.090811 0.370016 0.019300
3.29413 2.36423 5.73781 -0.017719 -0.073543 -0.034831
5.87837 3.35823 4.34481 -0.089012 0.072359 -0.035574
2.70480 5.15437 7.11789 -0.001380 -0.015192 0.064403
5.34446 6.44475 3.83208 -0.004966 0.089015 -0.087560
3.29215 1.13246 6.57416 0.001429 0.005892 -0.021235
2.12768 2.38999 4.80783 -0.004221 0.022305 0.040591
6.53923 2.71153 3.18980 0.035738 -0.089800 -0.088813
6.82868 3.54885 5.47250 0.051875 0.072184 0.060690
1.21420 5.14341 7.22889 0.068008 -0.029511 0.014819
3.35122 5.57387 8.39288 -0.056338 -0.046053 0.010100
3.99649 7.04058 3.60198 0.082113 -0.054260 -0.057158
6.21498 6.85847 2.68545 0.038680 -0.044390 0.059848
5.93053 6.96364 5.10503 0.008569 0.009189 -0.042929
3.00386 7.09508 5.89555 0.020344 -0.426634 0.050442
-----------------------------------------------------------------------------------
total drift: 0.027493 -0.019567 0.022293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3252778011 eV
energy without entropy= -90.3507331435 energy(sigma->0) = -90.33376292
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.233 2.976 0.005 4.213
3 1.234 2.980 0.005 4.218
4 1.244 2.949 0.010 4.203
5 0.671 0.958 0.309 1.939
6 0.671 0.961 0.310 1.942
7 0.673 0.958 0.299 1.930
8 0.685 0.970 0.203 1.859
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.877
User time (sec): 158.077
System time (sec): 0.800
Elapsed time (sec): 159.070
Maximum memory used (kb): 890888.
Average memory used (kb): N/A
Minor page faults: 149316
Major page faults: 0
Voluntary context switches: 3729