iterations/neb0_image07_iter235_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 07:27:54
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 0.476 0.225 0.498- 6 1.64 5 1.64
2 0.593 0.458 0.427- 8 1.64 6 1.64
3 0.311 0.350 0.673- 7 1.64 5 1.64
4 0.352 0.555 0.500- 8 1.64 7 1.65
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.616 0.298 0.454- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.291 0.511 0.648- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.497 0.590 0.432- 17 1.48 16 1.48 2 1.64 4 1.64
9 0.342 0.100 0.676- 5 1.48
10 0.224 0.199 0.486- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.286 0.562- 6 1.49
13 0.147 0.548 0.647- 7 1.49
14 0.366 0.579 0.758- 7 1.49
15 0.340 0.926 0.503- 18 0.75
16 0.470 0.635 0.293- 8 1.48
17 0.562 0.694 0.516- 8 1.48
18 0.312 0.872 0.547- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475539720 0.224677000 0.497706240
0.593205030 0.457884100 0.426730520
0.311065910 0.349719040 0.672999730
0.351858700 0.554634230 0.500248210
0.335575750 0.214446860 0.582801960
0.615649100 0.297915310 0.454056130
0.291357620 0.510953880 0.647947260
0.496775980 0.590184670 0.432129910
0.342325950 0.100336700 0.676129140
0.223785250 0.198634790 0.486010400
0.659181220 0.232885130 0.328465570
0.716928360 0.285805410 0.562184370
0.147088830 0.548164810 0.647482440
0.365690820 0.579273980 0.757536100
0.340283690 0.925716340 0.503055820
0.470429400 0.635246690 0.293143790
0.561571170 0.694326470 0.515582410
0.311773380 0.871712420 0.546847770
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)
0.47553972 0.22467700 0.49770624
0.59320503 0.45788410 0.42673052
0.31106591 0.34971904 0.67299973
0.35185870 0.55463423 0.50024821
0.33557575 0.21444686 0.58280196
0.61564910 0.29791531 0.45405613
0.29135762 0.51095388 0.64794726
0.49677598 0.59018467 0.43212991
0.34232595 0.10033670 0.67612914
0.22378525 0.19863479 0.48601040
0.65918122 0.23288513 0.32846557
0.71692836 0.28580541 0.56218437
0.14708883 0.54816481 0.64748244
0.36569082 0.57927398 0.75753610
0.34028369 0.92571634 0.50305582
0.47042940 0.63524669 0.29314379
0.56157117 0.69432647 0.51558241
0.31177338 0.87171242 0.54684777
position of ions in cartesian coordinates (Angst):
4.75539720 2.24677000 4.97706240
5.93205030 4.57884100 4.26730520
3.11065910 3.49719040 6.72999730
3.51858700 5.54634230 5.00248210
3.35575750 2.14446860 5.82801960
6.15649100 2.97915310 4.54056130
2.91357620 5.10953880 6.47947260
4.96775980 5.90184670 4.32129910
3.42325950 1.00336700 6.76129140
2.23785250 1.98634790 4.86010400
6.59181220 2.32885130 3.28465570
7.16928360 2.85805410 5.62184370
1.47088830 5.48164810 6.47482440
3.65690820 5.79273980 7.57536100
3.40283690 9.25716340 5.03055820
4.70429400 6.35246690 2.93143790
5.61571170 6.94326470 5.15582410
3.11773380 8.71712420 5.46847770
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4058 (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) : 0.3720676E+03 (-0.1432903E+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 = 1101.01742986
-Hartree energ DENC = -2891.23823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20334713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00180371
eigenvalues EBANDS = -270.63796412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.06758806 eV
energy without entropy = 372.06939176 energy(sigma->0) = 372.06818929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3681466E+03 (-0.3563073E+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 = 1101.01742986
-Hartree energ DENC = -2891.23823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20334713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00876921
eigenvalues EBANDS = -638.79515322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92097188 eV
energy without entropy = 3.91220267 energy(sigma->0) = 3.91804881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1004716E+03 (-0.1001517E+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 = 1101.01742986
-Hartree energ DENC = -2891.23823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20334713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01547500
eigenvalues EBANDS = -739.27348642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55065554 eV
energy without entropy = -96.56613054 energy(sigma->0) = -96.55581387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4609027E+01 (-0.4596433E+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 = 1101.01742986
-Hartree energ DENC = -2891.23823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20334713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01996192
eigenvalues EBANDS = -743.88700037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15968257 eV
energy without entropy = -101.17964448 energy(sigma->0) = -101.16633654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9255438E-01 (-0.9249244E-01)
number of electron 49.9999961 magnetization
augmentation part 2.6967551 magnetization
Broyden mixing:
rms(total) = 0.22757E+01 rms(broyden)= 0.22748E+01
rms(prec ) = 0.27771E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -2891.23823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20334713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01962198
eigenvalues EBANDS = -743.97921481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25223694 eV
energy without entropy = -101.27185893 energy(sigma->0) = -101.25877760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8651526E+01 (-0.3069316E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1293186 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -2992.93729389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02723786
PAW double counting = 3167.05407780 -3105.44516361
entropy T*S EENTRO = 0.01950294
eigenvalues EBANDS = -638.97165301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60071086 eV
energy without entropy = -92.62021380 energy(sigma->0) = -92.60721184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8626107E+00 (-0.1742686E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0427236 magnetization
Broyden mixing:
rms(total) = 0.48057E+00 rms(broyden)= 0.48051E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.1159 1.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3019.66259457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21764217
PAW double counting = 4901.22833164 -4839.74916261
entropy T*S EENTRO = 0.01724214
eigenvalues EBANDS = -613.44214002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73810020 eV
energy without entropy = -91.75534234 energy(sigma->0) = -91.74384758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3750975E+00 (-0.5453715E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0628952 magnetization
Broyden mixing:
rms(total) = 0.16123E+00 rms(broyden)= 0.16122E+00
rms(prec ) = 0.22011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1955 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3035.24814733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51398591
PAW double counting = 5684.60163611 -5623.13420580
entropy T*S EENTRO = 0.01517485
eigenvalues EBANDS = -598.76402749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36300270 eV
energy without entropy = -91.37817755 energy(sigma->0) = -91.36806098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8075534E-01 (-0.1311876E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0642207 magnetization
Broyden mixing:
rms(total) = 0.42062E-01 rms(broyden)= 0.42041E-01
rms(prec ) = 0.84885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.4304 1.0951 1.0951 1.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3050.95991013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51146128
PAW double counting = 5988.49370301 -5927.08183127
entropy T*S EENTRO = 0.01471192
eigenvalues EBANDS = -583.91296323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28224736 eV
energy without entropy = -91.29695928 energy(sigma->0) = -91.28715133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8797010E-02 (-0.4006158E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0544608 magnetization
Broyden mixing:
rms(total) = 0.28693E-01 rms(broyden)= 0.28682E-01
rms(prec ) = 0.52246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
2.4843 2.4843 0.9545 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3060.55954062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88422316
PAW double counting = 6001.61177852 -5940.21201475
entropy T*S EENTRO = 0.01519278
eigenvalues EBANDS = -574.66567050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27345035 eV
energy without entropy = -91.28864313 energy(sigma->0) = -91.27851461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4314029E-02 (-0.1113919E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0608055 magnetization
Broyden mixing:
rms(total) = 0.13814E-01 rms(broyden)= 0.13806E-01
rms(prec ) = 0.29535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
2.7569 1.8787 1.8787 0.9663 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3062.22771189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81183894
PAW double counting = 5923.55760593 -5862.11387949
entropy T*S EENTRO = 0.01537805
eigenvalues EBANDS = -572.97357698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27776437 eV
energy without entropy = -91.29314243 energy(sigma->0) = -91.28289039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3226027E-02 (-0.2634707E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0603160 magnetization
Broyden mixing:
rms(total) = 0.87936E-02 rms(broyden)= 0.87928E-02
rms(prec ) = 0.17983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7848
3.6231 2.5439 2.0517 1.1463 1.1463 0.9911 0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3065.19293112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91482634
PAW double counting = 5945.61240466 -5884.16800748
entropy T*S EENTRO = 0.01519349
eigenvalues EBANDS = -570.11505735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28099040 eV
energy without entropy = -91.29618389 energy(sigma->0) = -91.28605490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3590653E-02 (-0.1208292E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0597692 magnetization
Broyden mixing:
rms(total) = 0.55610E-02 rms(broyden)= 0.55597E-02
rms(prec ) = 0.99827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
3.7193 2.2905 2.2905 0.9386 1.1874 1.1874 1.2741 1.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3066.70845484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91580329
PAW double counting = 5936.12591672 -5874.67666790
entropy T*S EENTRO = 0.01523698
eigenvalues EBANDS = -568.60899636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28458106 eV
energy without entropy = -91.29981803 energy(sigma->0) = -91.28966005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.3584955E-02 (-0.1178741E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0597350 magnetization
Broyden mixing:
rms(total) = 0.52863E-02 rms(broyden)= 0.52837E-02
rms(prec ) = 0.77938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
5.0648 2.5403 2.3561 1.1253 1.1253 0.9000 1.0543 1.1901 1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.26478600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91910025
PAW double counting = 5942.44732032 -5881.00027913
entropy T*S EENTRO = 0.01559102
eigenvalues EBANDS = -568.05769353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28816601 eV
energy without entropy = -91.30375703 energy(sigma->0) = -91.29336302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1024273E-02 (-0.3629885E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0587227 magnetization
Broyden mixing:
rms(total) = 0.39913E-02 rms(broyden)= 0.39902E-02
rms(prec ) = 0.56560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8766
5.7930 2.7608 2.0729 2.0729 1.1404 1.1404 0.9503 0.9503 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.57667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92915476
PAW double counting = 5947.28724537 -5885.84283095
entropy T*S EENTRO = 0.01547831
eigenvalues EBANDS = -567.75414661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28919028 eV
energy without entropy = -91.30466859 energy(sigma->0) = -91.29434972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1142897E-02 (-0.2585458E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0590691 magnetization
Broyden mixing:
rms(total) = 0.12324E-02 rms(broyden)= 0.12298E-02
rms(prec ) = 0.23063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
6.8819 3.1289 2.5679 2.0055 1.1620 1.1620 1.1559 0.9952 0.9363 1.0035
1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.51793952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91938668
PAW double counting = 5943.12011563 -5881.67472463
entropy T*S EENTRO = 0.01540209
eigenvalues EBANDS = -567.80515449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29033318 eV
energy without entropy = -91.30573527 energy(sigma->0) = -91.29546721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8103793E-03 (-0.1016818E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0593136 magnetization
Broyden mixing:
rms(total) = 0.13313E-02 rms(broyden)= 0.13308E-02
rms(prec ) = 0.17993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.1603 3.4818 2.5624 2.1481 1.7338 0.9959 0.9959 1.1527 1.1527 0.9720
0.9720 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.49752122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91797744
PAW double counting = 5943.24331573 -5881.79731083
entropy T*S EENTRO = 0.01537454
eigenvalues EBANDS = -567.82556028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29114356 eV
energy without entropy = -91.30651810 energy(sigma->0) = -91.29626841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2906950E-03 (-0.2382186E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0593280 magnetization
Broyden mixing:
rms(total) = 0.79621E-03 rms(broyden)= 0.79613E-03
rms(prec ) = 0.10265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1110
7.5513 4.3778 2.7075 2.4842 1.8916 1.0376 1.0376 1.1634 1.1634 1.0802
1.0802 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.44782034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91530636
PAW double counting = 5941.77564693 -5880.32897732
entropy T*S EENTRO = 0.01539854
eigenvalues EBANDS = -567.87356949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29143426 eV
energy without entropy = -91.30683279 energy(sigma->0) = -91.29656710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1111985E-03 (-0.2519768E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0591920 magnetization
Broyden mixing:
rms(total) = 0.38434E-03 rms(broyden)= 0.38360E-03
rms(prec ) = 0.50001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0584
7.6454 4.4993 2.6268 2.5216 1.8480 1.0366 1.0366 1.5084 1.1620 1.1620
0.9964 0.9964 0.9050 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.44597639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91545809
PAW double counting = 5942.22090124 -5880.77434504
entropy T*S EENTRO = 0.01542561
eigenvalues EBANDS = -567.87559001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29154545 eV
energy without entropy = -91.30697106 energy(sigma->0) = -91.29668732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2505002E-04 (-0.2811450E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0591842 magnetization
Broyden mixing:
rms(total) = 0.25339E-03 rms(broyden)= 0.25336E-03
rms(prec ) = 0.32488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0933
7.8981 4.6933 2.6972 2.5397 2.2027 1.8056 1.0496 1.0496 1.1610 1.1610
1.2716 1.0171 1.0171 0.9461 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.45468525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91593138
PAW double counting = 5942.74055415 -5881.29426180
entropy T*S EENTRO = 0.01541479
eigenvalues EBANDS = -567.86710483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29157050 eV
energy without entropy = -91.30698529 energy(sigma->0) = -91.29670877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1355284E-04 (-0.3017931E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0591881 magnetization
Broyden mixing:
rms(total) = 0.98464E-04 rms(broyden)= 0.98100E-04
rms(prec ) = 0.12660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0664
7.9587 4.8809 2.9370 2.6066 2.1203 1.0535 1.0535 1.4948 1.4334 1.4334
1.1544 1.1544 0.9310 0.9310 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.45697181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91607912
PAW double counting = 5942.71439422 -5881.26816945
entropy T*S EENTRO = 0.01540435
eigenvalues EBANDS = -567.86490155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29158406 eV
energy without entropy = -91.30698841 energy(sigma->0) = -91.29671884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1879468E-05 (-0.4834490E-07)
number of electron 49.9999967 magnetization
augmentation part 2.0591881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.01742986
-Hartree energ DENC = -3067.45339577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91591383
PAW double counting = 5942.62934308 -5881.18307583
entropy T*S EENTRO = 0.01540727
eigenvalues EBANDS = -567.86835957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29158594 eV
energy without entropy = -91.30699320 energy(sigma->0) = -91.29672169
--------------------------------------------------------------------------------------------------------
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 -79.7368 2 -79.7357 3 -79.7275 4 -79.7454 5 -93.1099
6 -93.1479 7 -93.1775 8 -93.1184 9 -39.6895 10 -39.6389
11 -39.6814 12 -39.6797 13 -39.7280 14 -39.7026 15 -40.5554
16 -39.6909 17 -39.6837 18 -40.5418
E-fermi : -5.7218 XC(G=0): -2.5773 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3691 2.00000
2 -23.8431 2.00000
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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
13.690 -16.774 -0.030 -0.021 -0.000 0.038 0.026 0.000
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0.000 -0.001 0.053 -0.082 12.812 -0.072 0.110 -15.763
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 318.93695 1178.74968 -396.67127 -82.46967 -146.69891 -682.07252
Hartree 974.77457 1643.21252 449.46351 -59.36417 -93.22967 -443.87326
E(xc) -204.59271 -204.15590 -204.97190 0.01875 -0.18656 -0.60631
Local -1869.04085 -3382.01421 -643.69475 142.16480 232.23050 1102.72133
n-local 14.89328 14.96596 15.62906 -0.57919 0.65363 1.00347
augment 7.45273 6.96564 7.93780 0.07302 0.17281 0.69649
Kinetic 747.59788 733.23077 761.94645 0.13272 7.27384 21.81831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4451036 -1.5124886 -2.8280508 -0.0237319 0.2156292 -0.3124895
in kB -3.9174896 -2.4232749 -4.5310389 -0.0380227 0.3454763 -0.5006636
external PRESSURE = -3.6239345 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.177E+03 0.575E+02 0.380E+02 -.189E+03 -.660E+02 0.130E+00 0.123E+02 0.861E+01 0.654E-04 -.121E-03 -.114E-03
-.182E+03 -.637E+02 0.985E+02 0.197E+03 0.690E+02 -.105E+03 -.145E+02 -.529E+01 0.643E+01 -.991E-04 0.956E-05 -.641E-04
0.955E+02 0.508E+02 -.203E+03 -.960E+02 -.561E+02 0.226E+03 0.469E+00 0.536E+01 -.224E+02 -.138E-03 -.262E-04 0.154E-03
0.131E+03 -.127E+03 0.808E+02 -.148E+03 0.129E+03 -.956E+02 0.167E+02 -.181E+01 0.151E+02 0.125E-03 0.170E-03 -.495E-04
0.103E+03 0.147E+03 -.207E+02 -.105E+03 -.149E+03 0.210E+02 0.264E+01 0.265E+01 -.365E+00 0.627E-04 -.148E-03 -.773E-04
-.166E+03 0.881E+02 0.379E+02 0.169E+03 -.897E+02 -.383E+02 -.311E+01 0.157E+01 0.453E+00 -.133E-03 0.142E-03 -.317E-04
0.103E+03 -.107E+03 -.123E+03 -.104E+03 0.109E+03 0.125E+03 0.929E+00 -.193E+01 -.229E+01 0.341E-04 0.198E-03 -.779E-05
-.566E+02 -.159E+03 0.821E+02 0.569E+02 0.162E+03 -.826E+02 -.250E+00 -.304E+01 0.400E+00 -.139E-04 -.122E-03 0.246E-04
0.666E+01 0.400E+02 -.332E+02 -.646E+01 -.425E+02 0.354E+02 -.136E+00 0.254E+01 -.206E+01 -.112E-04 -.340E-04 0.426E-05
0.438E+02 0.197E+02 0.276E+02 -.462E+02 -.201E+02 -.297E+02 0.239E+01 0.341E+00 0.206E+01 0.118E-04 -.880E-05 0.170E-04
-.271E+02 0.259E+02 0.418E+02 0.281E+02 -.274E+02 -.446E+02 -.933E+00 0.143E+01 0.275E+01 -.499E-05 -.675E-05 -.193E-04
-.441E+02 0.124E+02 -.282E+02 0.462E+02 -.127E+02 0.306E+02 -.218E+01 0.241E+00 -.231E+01 -.704E-05 0.106E-04 0.205E-05
0.493E+02 -.190E+02 -.115E+02 -.523E+02 0.197E+02 0.115E+02 0.308E+01 -.810E+00 0.159E-01 0.203E-04 0.351E-06 0.343E-04
-.105E+02 -.287E+02 -.464E+02 0.121E+02 0.302E+02 0.487E+02 -.157E+01 -.143E+01 -.235E+01 -.101E-04 0.243E-04 0.186E-04
-.450E+00 -.819E+01 0.157E+02 0.235E+01 0.117E+02 -.187E+02 -.192E+01 -.360E+01 0.294E+01 0.198E-04 -.185E-04 0.240E-04
0.257E+01 -.257E+02 0.490E+02 -.313E+01 0.267E+02 -.520E+02 0.578E+00 -.965E+00 0.301E+01 0.108E-04 0.123E-04 -.400E-05
-.283E+02 -.412E+02 -.164E+02 0.298E+02 0.435E+02 0.182E+02 -.138E+01 -.225E+01 -.181E+01 -.464E-04 0.413E-05 -.160E-04
0.165E+02 0.977E+01 -.128E+02 -.184E+02 -.134E+02 0.157E+02 0.192E+01 0.362E+01 -.294E+01 0.391E-04 0.151E-04 0.467E-05
-----------------------------------------------------------------------------------------------
-.298E+01 -.897E+01 -.514E+01 -.213E-13 -.568E-13 -.249E-13 0.294E+01 0.897E+01 0.517E+01 -.735E-04 0.101E-03 -.997E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75540 2.24677 4.97706 -0.015692 -0.055826 0.082973
5.93205 4.57884 4.26731 0.029813 0.043345 -0.013798
3.11066 3.49719 6.73000 -0.051727 0.088652 -0.025184
3.51859 5.54634 5.00248 -0.288734 -0.129654 0.301129
3.35576 2.14447 5.82802 -0.020037 0.003021 -0.051168
6.15649 2.97915 4.54056 -0.062300 -0.042674 -0.009035
2.91358 5.10954 6.47947 -0.037258 0.194089 -0.010771
4.96776 5.90185 4.32130 0.067091 0.084595 -0.147077
3.42326 1.00337 6.76129 0.063834 -0.039243 0.121404
2.23785 1.98635 4.86010 -0.002207 -0.022532 -0.062983
6.59181 2.32885 3.28466 0.093325 -0.015537 -0.088687
7.16928 2.85805 5.62184 0.007769 -0.069773 0.042082
1.47089 5.48165 6.47482 0.054722 -0.090692 0.004082
3.65691 5.79274 7.57536 -0.002698 0.057502 -0.046339
3.40284 9.25716 5.03056 -0.009509 -0.096433 -0.027090
4.70429 6.35247 2.93144 0.018856 0.036342 -0.004064
5.61571 6.94326 5.15582 0.149878 0.058942 -0.011162
3.11773 8.71712 5.46848 0.004872 -0.004125 -0.054312
-----------------------------------------------------------------------------------
total drift: -0.036792 0.000217 0.028611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2915859359 eV
energy without entropy= -91.3069932017 energy(sigma->0) = -91.29672169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.234 2.982 0.005 4.221
3 1.240 2.968 0.006 4.214
4 1.239 2.966 0.006 4.211
5 0.674 0.961 0.308 1.943
6 0.672 0.958 0.311 1.941
7 0.674 0.956 0.300 1.931
8 0.675 0.963 0.311 1.949
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
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 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.406
User time (sec): 157.610
System time (sec): 0.796
Elapsed time (sec): 158.592
Maximum memory used (kb): 889932.
Average memory used (kb): N/A
Minor page faults: 157831
Major page faults: 0
Voluntary context switches: 2445