iterations/neb0_image06_iter198_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 05:43:51
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 0.475 0.226 0.486- 5 1.64 6 1.65
2 0.571 0.476 0.468- 6 1.63 8 1.64
3 0.303 0.353 0.652- 7 1.64 5 1.64
4 0.331 0.578 0.506- 7 1.66 8 1.71
5 0.331 0.216 0.566- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.609 0.318 0.458- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.286 0.516 0.653- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.486 0.615 0.447- 16 1.49 17 1.50 2 1.64 4 1.71
9 0.335 0.103 0.664- 5 1.49
10 0.224 0.201 0.464- 5 1.48
11 0.655 0.291 0.319- 6 1.49
12 0.713 0.294 0.563- 6 1.49
13 0.145 0.548 0.692- 7 1.50
14 0.381 0.578 0.749- 7 1.49
15 0.388 0.809 0.532- 18 0.77
16 0.469 0.657 0.305- 8 1.49
17 0.585 0.712 0.504- 8 1.50
18 0.323 0.785 0.501- 15 0.77
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)
0.474556530 0.225948360 0.486109520
0.571359490 0.476114070 0.468123930
0.302516250 0.352657440 0.651757920
0.330571210 0.577531980 0.506025230
0.331358630 0.215804940 0.566275430
0.608600760 0.317773530 0.458221720
0.286214240 0.515562470 0.653212320
0.486212770 0.614582710 0.446771180
0.335110740 0.102670110 0.663613890
0.224375280 0.200677430 0.464424070
0.654500880 0.290702510 0.319231610
0.712532500 0.294111820 0.562981150
0.145059400 0.548053580 0.692494440
0.381413070 0.578041780 0.749151760
0.388366530 0.808959350 0.531941450
0.469424790 0.656971410 0.305371490
0.585379520 0.711553000 0.504265360
0.322533360 0.784801390 0.501085650
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)
0.47455653 0.22594836 0.48610952
0.57135949 0.47611407 0.46812393
0.30251625 0.35265744 0.65175792
0.33057121 0.57753198 0.50602523
0.33135863 0.21580494 0.56627543
0.60860076 0.31777353 0.45822172
0.28621424 0.51556247 0.65321232
0.48621277 0.61458271 0.44677118
0.33511074 0.10267011 0.66361389
0.22437528 0.20067743 0.46442407
0.65450088 0.29070251 0.31923161
0.71253250 0.29411182 0.56298115
0.14505940 0.54805358 0.69249444
0.38141307 0.57804178 0.74915176
0.38836653 0.80895935 0.53194145
0.46942479 0.65697141 0.30537149
0.58537952 0.71155300 0.50426536
0.32253336 0.78480139 0.50108565
position of ions in cartesian coordinates (Angst):
4.74556530 2.25948360 4.86109520
5.71359490 4.76114070 4.68123930
3.02516250 3.52657440 6.51757920
3.30571210 5.77531980 5.06025230
3.31358630 2.15804940 5.66275430
6.08600760 3.17773530 4.58221720
2.86214240 5.15562470 6.53212320
4.86212770 6.14582710 4.46771180
3.35110740 1.02670110 6.63613890
2.24375280 2.00677430 4.64424070
6.54500880 2.90702510 3.19231610
7.12532500 2.94111820 5.62981150
1.45059400 5.48053580 6.92494440
3.81413070 5.78041780 7.49151760
3.88366530 8.08959350 5.31941450
4.69424790 6.56971410 3.05371490
5.85379520 7.11553000 5.04265360
3.22533360 7.84801390 5.01085650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3705105E+03 (-0.1434437E+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 = 1149.48598138
-Hartree energ DENC = -2941.56021436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39540019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00577870
eigenvalues EBANDS = -270.52971241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.51049409 eV
energy without entropy = 370.51627279 energy(sigma->0) = 370.51242032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3660836E+03 (-0.3539616E+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 = 1149.48598138
-Hartree energ DENC = -2941.56021436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39540019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00491750
eigenvalues EBANDS = -636.62401805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42688465 eV
energy without entropy = 4.42196715 energy(sigma->0) = 4.42524548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000409E+03 (-0.9970682E+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 = 1149.48598138
-Hartree energ DENC = -2941.56021436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39540019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01697248
eigenvalues EBANDS = -736.67697832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61402064 eV
energy without entropy = -95.63099312 energy(sigma->0) = -95.61967814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4777912E+01 (-0.4763499E+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 = 1149.48598138
-Hartree energ DENC = -2941.56021436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39540019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02513993
eigenvalues EBANDS = -741.46305799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39193285 eV
energy without entropy = -100.41707279 energy(sigma->0) = -100.40031283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9898626E-01 (-0.9892546E-01)
number of electron 49.9999936 magnetization
augmentation part 2.6950777 magnetization
Broyden mixing:
rms(total) = 0.22523E+01 rms(broyden)= 0.22514E+01
rms(prec ) = 0.27549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -2941.56021436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39540019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02472681
eigenvalues EBANDS = -741.56163113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49091912 eV
energy without entropy = -100.51564593 energy(sigma->0) = -100.49916139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8577603E+01 (-0.3065941E+01)
number of electron 49.9999945 magnetization
augmentation part 2.1295634 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11756E+01
rms(prec ) = 0.13073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3043.40297952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10896645
PAW double counting = 3132.14487306 -3070.51297979
entropy T*S EENTRO = 0.02072116
eigenvalues EBANDS = -636.39305042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91331649 eV
energy without entropy = -91.93403765 energy(sigma->0) = -91.92022355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8183948E+00 (-0.1771752E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0383171 magnetization
Broyden mixing:
rms(total) = 0.48000E+00 rms(broyden)= 0.47992E+00
rms(prec ) = 0.58521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
1.1288 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3070.33345561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22596982
PAW double counting = 4811.19430894 -4749.68511107
entropy T*S EENTRO = 0.01802899
eigenvalues EBANDS = -610.63579536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09492171 eV
energy without entropy = -91.11295070 energy(sigma->0) = -91.10093138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755689E+00 (-0.5397515E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0606912 magnetization
Broyden mixing:
rms(total) = 0.16707E+00 rms(broyden)= 0.16705E+00
rms(prec ) = 0.22901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1901 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3085.76047460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44909273
PAW double counting = 5531.10534414 -5469.59387758
entropy T*S EENTRO = 0.01599256
eigenvalues EBANDS = -596.05656262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71935279 eV
energy without entropy = -90.73534535 energy(sigma->0) = -90.72468364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9183274E-01 (-0.1307100E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0614108 magnetization
Broyden mixing:
rms(total) = 0.42270E-01 rms(broyden)= 0.42247E-01
rms(prec ) = 0.87393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.3961 1.0877 1.0877 1.5803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3102.34621769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46945467
PAW double counting = 5834.58005459 -5773.12460731
entropy T*S EENTRO = 0.01556883
eigenvalues EBANDS = -580.34290570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62752005 eV
energy without entropy = -90.64308888 energy(sigma->0) = -90.63270966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1047250E-01 (-0.3859687E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0526494 magnetization
Broyden mixing:
rms(total) = 0.28801E-01 rms(broyden)= 0.28791E-01
rms(prec ) = 0.54404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
2.5074 2.5074 0.9568 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3111.62776345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82720995
PAW double counting = 5847.80277558 -5786.35808604
entropy T*S EENTRO = 0.01581637
eigenvalues EBANDS = -571.39813253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61704755 eV
energy without entropy = -90.63286392 energy(sigma->0) = -90.62231968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4316536E-02 (-0.1006790E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0586342 magnetization
Broyden mixing:
rms(total) = 0.14984E-01 rms(broyden)= 0.14976E-01
rms(prec ) = 0.30770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
2.7161 2.0002 1.5715 0.9786 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3114.15771239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78291490
PAW double counting = 5765.49781464 -5704.00976516
entropy T*S EENTRO = 0.01595413
eigenvalues EBANDS = -568.87170279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62136409 eV
energy without entropy = -90.63731822 energy(sigma->0) = -90.62668213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2515727E-02 (-0.2246519E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0570152 magnetization
Broyden mixing:
rms(total) = 0.86307E-02 rms(broyden)= 0.86295E-02
rms(prec ) = 0.19716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
3.6722 2.5820 1.9631 0.9869 1.0468 1.1243 1.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3116.81352704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88091762
PAW double counting = 5789.38057219 -5727.89453547
entropy T*S EENTRO = 0.01585898
eigenvalues EBANDS = -566.31429866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62387982 eV
energy without entropy = -90.63973879 energy(sigma->0) = -90.62916614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4282620E-02 (-0.1825594E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0572245 magnetization
Broyden mixing:
rms(total) = 0.65690E-02 rms(broyden)= 0.65670E-02
rms(prec ) = 0.11140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
3.6149 2.3256 2.3256 0.9353 1.1105 1.1105 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3118.62032685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88203468
PAW double counting = 5778.01072619 -5716.51496814
entropy T*S EENTRO = 0.01582783
eigenvalues EBANDS = -564.52258872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62816244 eV
energy without entropy = -90.64399026 energy(sigma->0) = -90.63343838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2492770E-02 (-0.5795022E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0567005 magnetization
Broyden mixing:
rms(total) = 0.30067E-02 rms(broyden)= 0.30043E-02
rms(prec ) = 0.65493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
5.1349 2.6478 2.2696 0.9188 1.2262 1.1297 1.1297 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.16425762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89533269
PAW double counting = 5785.35029883 -5723.85770309
entropy T*S EENTRO = 0.01594234
eigenvalues EBANDS = -563.99140093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63065521 eV
energy without entropy = -90.64659755 energy(sigma->0) = -90.63596932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2673135E-02 (-0.4444114E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0560129 magnetization
Broyden mixing:
rms(total) = 0.36710E-02 rms(broyden)= 0.36696E-02
rms(prec ) = 0.53532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
5.9266 2.7513 2.3527 1.8267 1.1026 1.1026 0.9456 0.9456 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.61092653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89908945
PAW double counting = 5789.15605930 -5727.66585890
entropy T*S EENTRO = 0.01596269
eigenvalues EBANDS = -563.54878692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63332834 eV
energy without entropy = -90.64929103 energy(sigma->0) = -90.63864924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1236069E-02 (-0.1480741E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0560989 magnetization
Broyden mixing:
rms(total) = 0.18628E-02 rms(broyden)= 0.18623E-02
rms(prec ) = 0.28569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
6.8405 3.2297 2.5683 1.9614 1.0796 1.0796 1.1532 1.1532 1.2537 0.9088
0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.63380885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89450438
PAW double counting = 5788.72107829 -5727.23063089
entropy T*S EENTRO = 0.01591554
eigenvalues EBANDS = -563.52275546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63456441 eV
energy without entropy = -90.65047995 energy(sigma->0) = -90.63986959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8427861E-03 (-0.2096458E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0567681 magnetization
Broyden mixing:
rms(total) = 0.18615E-02 rms(broyden)= 0.18600E-02
rms(prec ) = 0.24046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0417
7.1648 3.6258 2.5802 2.1923 1.6950 1.0512 1.0512 1.1349 1.1349 0.9814
0.9814 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.49631680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88597844
PAW double counting = 5786.17371740 -5724.68151813
entropy T*S EENTRO = 0.01587940
eigenvalues EBANDS = -563.65428008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63540720 eV
energy without entropy = -90.65128660 energy(sigma->0) = -90.64070033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2469984E-03 (-0.4159737E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0564927 magnetization
Broyden mixing:
rms(total) = 0.80904E-03 rms(broyden)= 0.80871E-03
rms(prec ) = 0.10236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.3017 3.8596 2.5463 2.4023 1.6949 1.0886 1.0886 1.1214 1.1214 1.0141
1.0141 0.9145 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.49192733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88610556
PAW double counting = 5785.38041472 -5723.88836638
entropy T*S EENTRO = 0.01590636
eigenvalues EBANDS = -563.65891970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63565420 eV
energy without entropy = -90.65156055 energy(sigma->0) = -90.64095631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5626137E-04 (-0.1683095E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0565084 magnetization
Broyden mixing:
rms(total) = 0.43664E-03 rms(broyden)= 0.43622E-03
rms(prec ) = 0.58373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.5304 4.0699 2.5692 2.3303 1.8091 1.0625 1.0625 1.1205 1.1205 1.1188
1.1188 0.9809 0.9809 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.47805141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88532066
PAW double counting = 5785.18726441 -5723.69500739
entropy T*S EENTRO = 0.01591185
eigenvalues EBANDS = -563.67228115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63571046 eV
energy without entropy = -90.65162231 energy(sigma->0) = -90.64101441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4962561E-04 (-0.7476211E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0564532 magnetization
Broyden mixing:
rms(total) = 0.30808E-03 rms(broyden)= 0.30790E-03
rms(prec ) = 0.42141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.7532 4.5564 2.6607 2.6607 1.7377 1.5540 1.0914 1.0914 1.1504 1.1504
0.9471 0.9471 0.9332 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.48324990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88603121
PAW double counting = 5785.85530897 -5724.36334356
entropy T*S EENTRO = 0.01590773
eigenvalues EBANDS = -563.66754712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63576008 eV
energy without entropy = -90.65166781 energy(sigma->0) = -90.64106266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2403941E-04 (-0.3109824E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0564622 magnetization
Broyden mixing:
rms(total) = 0.23680E-03 rms(broyden)= 0.23675E-03
rms(prec ) = 0.30926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
7.8121 4.6985 2.7999 2.5111 1.8800 1.5134 1.0216 1.0216 1.1157 1.1157
1.1402 1.1402 0.9789 0.9789 0.9043 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.47573443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88561702
PAW double counting = 5785.69112734 -5724.19902577
entropy T*S EENTRO = 0.01590131
eigenvalues EBANDS = -563.67480216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63578412 eV
energy without entropy = -90.65168543 energy(sigma->0) = -90.64108456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6047162E-05 (-0.1435418E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0564622 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.48598138
-Hartree energ DENC = -3119.48018923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88589191
PAW double counting = 5785.82464813 -5724.33253493
entropy T*S EENTRO = 0.01589933
eigenvalues EBANDS = -563.67063795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63579017 eV
energy without entropy = -90.65168950 energy(sigma->0) = -90.64108995
--------------------------------------------------------------------------------------------------------
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 -79.6307 2 -79.5992 3 -79.6868 4 -79.5124 5 -93.1133
6 -93.0917 7 -93.1272 8 -93.2949 9 -39.6687 10 -39.6166
11 -39.6409 12 -39.6437 13 -39.7468 14 -39.5775 15 -40.6816
16 -39.7512 17 -39.6821 18 -40.7756
E-fermi : -5.6757 XC(G=0): -2.5645 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2522 2.00000
2 -23.7320 2.00000
3 -23.6380 2.00000
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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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-16.750 20.553 0.047 0.033 -0.005 -0.059 -0.042 0.007
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-0.026 0.033 0.010 -10.232 0.052 -0.013 12.637 -0.070
0.004 -0.005 -0.046 0.052 -10.339 0.061 -0.070 12.780
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 371.36997 1317.88173 -539.76786 -70.20891 -84.70828 -599.95702
Hartree 1021.44858 1747.37670 350.65790 -53.10333 -59.41611 -401.04899
E(xc) -204.27791 -203.81068 -204.96412 -0.08528 0.03327 -0.42704
Local -1965.95868 -3624.27395 -404.39751 122.38989 144.20418 986.37697
n-local 14.97285 13.92692 14.68808 1.35619 -1.31459 0.16166
augment 7.34072 7.03923 8.08306 -0.13981 0.15586 0.50206
Kinetic 741.42407 734.65555 765.04697 -1.99036 2.04557 15.20766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1473455 0.3285490 -3.1204198 -1.7815981 0.9998927 0.8153119
in kB -9.8491375 0.5263937 -4.9994659 -2.8544360 1.6020055 1.3062742
external PRESSURE = -4.7740699 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
-----------------------------------------------------------------------------------------------
-.475E+02 0.190E+03 0.786E+02 0.493E+02 -.206E+03 -.892E+02 -.153E+01 0.150E+02 0.106E+02 -.103E-03 -.548E-03 -.135E-03
-.179E+03 -.628E+02 0.379E+02 0.189E+03 0.678E+02 -.310E+02 -.986E+01 -.495E+01 -.702E+01 0.277E-03 0.156E-03 0.188E-03
0.111E+03 0.677E+02 -.177E+03 -.114E+03 -.731E+02 0.193E+03 0.238E+01 0.542E+01 -.160E+02 -.127E-03 0.252E-05 0.287E-03
0.150E+03 -.119E+03 0.888E+02 -.168E+03 0.124E+03 -.107E+03 0.182E+02 -.483E+01 0.175E+02 -.564E-04 0.132E-04 0.288E-03
0.104E+03 0.156E+03 -.123E+02 -.106E+03 -.158E+03 0.118E+02 0.246E+01 0.199E+01 0.406E+00 0.593E-04 -.412E-03 -.109E-03
-.173E+03 0.802E+02 0.511E+02 0.176E+03 -.801E+02 -.520E+02 -.278E+01 -.169E+00 0.929E+00 -.153E-03 0.356E-03 -.238E-04
0.100E+03 -.889E+02 -.144E+03 -.996E+02 0.912E+02 0.146E+03 -.587E+00 -.213E+01 -.250E+01 -.674E-04 0.360E-03 0.304E-03
-.558E+02 -.156E+03 0.827E+02 0.601E+02 0.157E+03 -.860E+02 -.465E+01 -.197E+01 0.334E+01 0.291E-03 -.149E-03 -.165E-04
0.781E+01 0.401E+02 -.317E+02 -.771E+01 -.424E+02 0.336E+02 -.731E-01 0.239E+01 -.207E+01 -.153E-04 -.124E-03 0.466E-04
0.420E+02 0.205E+02 0.304E+02 -.443E+02 -.209E+02 -.327E+02 0.229E+01 0.302E+00 0.220E+01 -.256E-04 -.528E-04 -.268E-04
-.282E+02 0.154E+02 0.463E+02 0.292E+02 -.161E+02 -.492E+02 -.957E+00 0.542E+00 0.298E+01 0.373E-04 -.225E-04 -.110E-03
-.445E+02 0.148E+02 -.263E+02 0.466E+02 -.154E+02 0.284E+02 -.218E+01 0.451E+00 -.222E+01 0.569E-04 0.187E-04 0.674E-04
0.465E+02 -.165E+02 -.232E+02 -.492E+02 0.172E+02 0.237E+02 0.292E+01 -.658E+00 -.879E+00 -.367E-04 0.218E-04 0.112E-03
-.159E+02 -.254E+02 -.488E+02 0.179E+02 0.266E+02 0.510E+02 -.201E+01 -.135E+01 -.201E+01 0.665E-05 0.706E-04 0.968E-04
-.127E+02 -.338E+02 -.121E+02 0.164E+02 0.359E+02 0.140E+02 -.409E+01 -.162E+01 -.206E+01 0.156E-04 0.962E-04 0.341E-04
-.168E+01 -.237E+02 0.504E+02 0.116E+01 0.245E+02 -.535E+02 0.314E+00 -.955E+00 0.304E+01 0.402E-04 0.799E-04 -.101E-03
-.358E+02 -.384E+02 -.918E+01 0.374E+02 0.404E+02 0.106E+02 -.218E+01 -.191E+01 -.107E+01 -.111E-04 0.644E-04 -.807E-05
0.307E+02 -.272E+02 0.107E+02 -.346E+02 0.263E+02 -.125E+02 0.432E+01 0.156E+01 0.191E+01 0.210E-04 0.891E-04 0.268E-04
-----------------------------------------------------------------------------------------------
-.203E+01 -.717E+01 -.718E+01 0.426E-13 -.178E-13 -.213E-13 0.201E+01 0.713E+01 0.718E+01 0.209E-03 0.197E-04 0.919E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74557 2.25948 4.86110 0.181326 -0.088102 0.064295
5.71359 4.76114 4.68124 0.087671 0.062715 -0.202132
3.02516 3.52657 6.51758 -0.077477 0.004912 0.252575
3.30571 5.77532 5.06025 0.756843 -0.087187 -0.248120
3.31359 2.15805 5.66275 0.064287 0.013736 -0.039599
6.08601 3.17774 4.58222 -0.176494 -0.032962 -0.016459
2.86214 5.15562 6.53212 0.183576 0.131934 0.016182
4.86213 6.14583 4.46771 -0.320252 -0.591386 0.088561
3.35111 1.02670 6.63614 0.029082 0.069790 -0.111985
2.24375 2.00677 4.64424 -0.045056 -0.107019 -0.029077
6.54501 2.90703 3.19232 0.067721 -0.147945 0.076693
7.12533 2.94112 5.62981 -0.075696 -0.144114 -0.135327
1.45059 5.48054 6.92494 0.198385 0.001335 -0.319753
3.81413 5.78042 7.49152 -0.011556 -0.155699 0.234334
3.88367 8.08959 5.31941 -0.423880 0.531978 -0.168739
4.69425 6.56971 3.05371 -0.203370 -0.177314 -0.045059
5.85380 7.11553 5.04265 -0.608185 0.099167 0.397080
3.22533 7.84801 5.01086 0.373077 0.616162 0.186530
-----------------------------------------------------------------------------------
total drift: -0.013909 -0.037880 0.003125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6357901692 eV
energy without entropy= -90.6516895038 energy(sigma->0) = -90.64108995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.973 0.005 4.213
2 1.233 2.989 0.004 4.227
3 1.234 2.981 0.005 4.221
4 1.244 2.939 0.006 4.189
5 0.672 0.955 0.308 1.934
6 0.672 0.955 0.310 1.936
7 0.672 0.955 0.302 1.929
8 0.670 0.927 0.283 1.881
9 0.151 0.001 0.000 0.152
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.68 1.22 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.579
User time (sec): 156.791
System time (sec): 0.788
Elapsed time (sec): 157.771
Maximum memory used (kb): 889596.
Average memory used (kb): N/A
Minor page faults: 150320
Major page faults: 0
Voluntary context switches: 2488