./iterations/neb0_image04_iter68_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 2024.09.29 23:39:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.229 0.483- 5 1.64 6 1.65
2 0.520 0.480 0.403- 6 1.64 8 1.66
3 0.327 0.364 0.673- 7 1.63 5 1.65
4 0.340 0.608 0.577- 18 0.98 7 1.66
5 0.331 0.232 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.587 0.334 0.438- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.278 0.517 0.701- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.48 17 1.49 15 1.51 2 1.66
9 0.330 0.115 0.665- 5 1.49
10 0.213 0.234 0.482- 5 1.49
11 0.652 0.277 0.318- 6 1.49
12 0.683 0.350 0.550- 6 1.49
13 0.130 0.528 0.701- 7 1.49
14 0.338 0.563 0.830- 7 1.49
15 0.396 0.727 0.393- 8 1.51
16 0.585 0.683 0.276- 8 1.48
17 0.604 0.694 0.520- 8 1.49
18 0.306 0.693 0.542- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467733240 0.229073570 0.483494200
0.520479850 0.479630950 0.402583820
0.326685910 0.363896120 0.673218610
0.340346000 0.607872440 0.576851020
0.330649970 0.232210880 0.573899380
0.586626820 0.333650960 0.438167310
0.278482290 0.517487170 0.700999590
0.522722290 0.645495260 0.404953630
0.330199400 0.114801880 0.664850970
0.213069030 0.234044470 0.482098260
0.651975230 0.276531230 0.317587670
0.683013300 0.350091710 0.550285620
0.129722580 0.528211930 0.701457200
0.338173690 0.562671110 0.829529060
0.396062830 0.727094020 0.393166090
0.584626910 0.683271480 0.275922180
0.603906070 0.693782090 0.519585430
0.305610700 0.692700700 0.542407940
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)
0.46773324 0.22907357 0.48349420
0.52047985 0.47963095 0.40258382
0.32668591 0.36389612 0.67321861
0.34034600 0.60787244 0.57685102
0.33064997 0.23221088 0.57389938
0.58662682 0.33365096 0.43816731
0.27848229 0.51748717 0.70099959
0.52272229 0.64549526 0.40495363
0.33019940 0.11480188 0.66485097
0.21306903 0.23404447 0.48209826
0.65197523 0.27653123 0.31758767
0.68301330 0.35009171 0.55028562
0.12972258 0.52821193 0.70145720
0.33817369 0.56267111 0.82952906
0.39606283 0.72709402 0.39316609
0.58462691 0.68327148 0.27592218
0.60390607 0.69378209 0.51958543
0.30561070 0.69270070 0.54240794
position of ions in cartesian coordinates (Angst):
4.67733240 2.29073570 4.83494200
5.20479850 4.79630950 4.02583820
3.26685910 3.63896120 6.73218610
3.40346000 6.07872440 5.76851020
3.30649970 2.32210880 5.73899380
5.86626820 3.33650960 4.38167310
2.78482290 5.17487170 7.00999590
5.22722290 6.45495260 4.04953630
3.30199400 1.14801880 6.64850970
2.13069030 2.34044470 4.82098260
6.51975230 2.76531230 3.17587670
6.83013300 3.50091710 5.50285620
1.29722580 5.28211930 7.01457200
3.38173690 5.62671110 8.29529060
3.96062830 7.27094020 3.93166090
5.84626910 6.83271480 2.75922180
6.03906070 6.93782090 5.19585430
3.05610700 6.92700700 5.42407940
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4066 (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) : 0.3704435E+03 (-0.1431117E+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 = 1053.59728654
-Hartree energ DENC = -2847.00475411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24488996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01236671
eigenvalues EBANDS = -269.10640215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.44347152 eV
energy without entropy = 370.45583823 energy(sigma->0) = 370.44759375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3663491E+03 (-0.3537127E+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 = 1053.59728654
-Hartree energ DENC = -2847.00475411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24488996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00296779
eigenvalues EBANDS = -635.47088279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.09432538 eV
energy without entropy = 4.09135759 energy(sigma->0) = 4.09333612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9936528E+02 (-0.9904565E+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 = 1053.59728654
-Hartree energ DENC = -2847.00475411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24488996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03079871
eigenvalues EBANDS = -734.86399013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27095103 eV
energy without entropy = -95.30174975 energy(sigma->0) = -95.28121727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4439105E+01 (-0.4427416E+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 = 1053.59728654
-Hartree energ DENC = -2847.00475411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24488996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03734974
eigenvalues EBANDS = -739.30964613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71005601 eV
energy without entropy = -99.74740575 energy(sigma->0) = -99.72250592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8629176E-01 (-0.8624993E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6702920 magnetization
Broyden mixing:
rms(total) = 0.22134E+01 rms(broyden)= 0.22124E+01
rms(prec ) = 0.27204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -2847.00475411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24488996
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03712135
eigenvalues EBANDS = -739.39570950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79634777 eV
energy without entropy = -99.83346912 energy(sigma->0) = -99.80872155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8461215E+01 (-0.2996165E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1157343 magnetization
Broyden mixing:
rms(total) = 0.11540E+01 rms(broyden)= 0.11536E+01
rms(prec ) = 0.12902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -2949.08182291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86765709
PAW double counting = 3094.10390281 -3032.50343705
entropy T*S EENTRO = 0.02575596
eigenvalues EBANDS = -633.97962627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33513264 eV
energy without entropy = -91.36088860 energy(sigma->0) = -91.34371796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8483794E+00 (-0.1726970E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0285014 magnetization
Broyden mixing:
rms(total) = 0.47987E+00 rms(broyden)= 0.47981E+00
rms(prec ) = 0.58916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1271 1.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -2975.74633934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95375350
PAW double counting = 4700.93265355 -4639.45594863
entropy T*S EENTRO = 0.02269242
eigenvalues EBANDS = -608.42600251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48675329 eV
energy without entropy = -90.50944570 energy(sigma->0) = -90.49431742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4011046E+00 (-0.5676979E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0503783 magnetization
Broyden mixing:
rms(total) = 0.16347E+00 rms(broyden)= 0.16345E+00
rms(prec ) = 0.22864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1824 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -2991.28273316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20145020
PAW double counting = 5414.80005643 -5353.32776263
entropy T*S EENTRO = 0.02042454
eigenvalues EBANDS = -593.72952183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08564870 eV
energy without entropy = -90.10607324 energy(sigma->0) = -90.09245688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9361802E-01 (-0.1329845E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0538546 magnetization
Broyden mixing:
rms(total) = 0.43954E-01 rms(broyden)= 0.43931E-01
rms(prec ) = 0.91947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.3954 1.1086 1.1086 1.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3007.46665620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20125817
PAW double counting = 5694.25969222 -5632.83944887
entropy T*S EENTRO = 0.01659040
eigenvalues EBANDS = -578.39590414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99203068 eV
energy without entropy = -90.00862108 energy(sigma->0) = -89.99756081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9937789E-02 (-0.5712237E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0420518 magnetization
Broyden mixing:
rms(total) = 0.34957E-01 rms(broyden)= 0.34942E-01
rms(prec ) = 0.59623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
2.3691 2.3691 0.9386 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3017.29875551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60258516
PAW double counting = 5729.38602531 -5667.98104142
entropy T*S EENTRO = 0.01424951
eigenvalues EBANDS = -568.93759368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98209289 eV
energy without entropy = -89.99634240 energy(sigma->0) = -89.98684273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3927829E-02 (-0.1358237E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0483753 magnetization
Broyden mixing:
rms(total) = 0.13992E-01 rms(broyden)= 0.13987E-01
rms(prec ) = 0.32798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
2.6440 2.1542 0.9555 1.3003 1.1745 1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3018.23078322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50774274
PAW double counting = 5655.79466740 -5594.34265735
entropy T*S EENTRO = 0.01436034
eigenvalues EBANDS = -567.96178836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98602072 eV
energy without entropy = -90.00038106 energy(sigma->0) = -89.99080750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2002864E-02 (-0.4124922E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0493572 magnetization
Broyden mixing:
rms(total) = 0.13134E-01 rms(broyden)= 0.13132E-01
rms(prec ) = 0.24007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
2.7157 2.7157 0.9409 1.2212 1.2212 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3020.97823608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60154161
PAW double counting = 5667.18402782 -5605.72715335
entropy T*S EENTRO = 0.01416233
eigenvalues EBANDS = -565.31480364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98802358 eV
energy without entropy = -90.00218591 energy(sigma->0) = -89.99274436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3847932E-02 (-0.2245107E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0469283 magnetization
Broyden mixing:
rms(total) = 0.70394E-02 rms(broyden)= 0.70369E-02
rms(prec ) = 0.14037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
4.0224 2.5209 2.2305 0.9318 1.0722 1.0722 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3022.35307239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61076516
PAW double counting = 5661.24480362 -5599.78604971
entropy T*S EENTRO = 0.01369660
eigenvalues EBANDS = -563.95445254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99187151 eV
energy without entropy = -90.00556812 energy(sigma->0) = -89.99643705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3334011E-02 (-0.1107397E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0461901 magnetization
Broyden mixing:
rms(total) = 0.58315E-02 rms(broyden)= 0.58300E-02
rms(prec ) = 0.89722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
4.6331 2.4368 2.4368 1.1713 1.1713 1.0971 0.8983 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.71140988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64472746
PAW double counting = 5671.91820661 -5610.45812954
entropy T*S EENTRO = 0.01362937
eigenvalues EBANDS = -562.63466729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99520553 eV
energy without entropy = -90.00883489 energy(sigma->0) = -89.99974865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2452349E-02 (-0.3676486E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0460794 magnetization
Broyden mixing:
rms(total) = 0.32743E-02 rms(broyden)= 0.32736E-02
rms(prec ) = 0.53661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
5.7168 2.7098 2.1755 1.6743 1.0862 1.0862 1.1267 1.1267 0.9326 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.99515876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64565708
PAW double counting = 5668.74091873 -5607.28248724
entropy T*S EENTRO = 0.01371005
eigenvalues EBANDS = -562.35273547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99765787 eV
energy without entropy = -90.01136792 energy(sigma->0) = -90.00222789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1520849E-02 (-0.4368181E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0473826 magnetization
Broyden mixing:
rms(total) = 0.30060E-02 rms(broyden)= 0.30037E-02
rms(prec ) = 0.42116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
6.1539 3.1038 2.5008 1.9802 1.0992 1.0992 1.1751 1.1751 1.1462 0.9129
0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.85697479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62908499
PAW double counting = 5663.88117088 -5602.42020510
entropy T*S EENTRO = 0.01377676
eigenvalues EBANDS = -562.47846921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99917872 eV
energy without entropy = -90.01295548 energy(sigma->0) = -90.00377098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.8960861E-03 (-0.1439463E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0473360 magnetization
Broyden mixing:
rms(total) = 0.14325E-02 rms(broyden)= 0.14320E-02
rms(prec ) = 0.18556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
6.9406 3.5972 2.5326 2.2669 1.4585 1.1046 1.1046 1.1296 1.1296 0.9318
0.9318 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.90674282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62905215
PAW double counting = 5666.46157404 -5605.00163927
entropy T*S EENTRO = 0.01371522
eigenvalues EBANDS = -562.42847187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00007481 eV
energy without entropy = -90.01379003 energy(sigma->0) = -90.00464655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2980662E-03 (-0.5525155E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0470996 magnetization
Broyden mixing:
rms(total) = 0.75968E-03 rms(broyden)= 0.75904E-03
rms(prec ) = 0.99084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.2820 3.8342 2.4575 2.4575 1.8105 1.0970 1.0970 1.1593 1.1593 1.1007
0.9412 0.9412 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.89275257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62812366
PAW double counting = 5667.69669365 -5606.23712122
entropy T*S EENTRO = 0.01371346
eigenvalues EBANDS = -562.44146760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00037288 eV
energy without entropy = -90.01408634 energy(sigma->0) = -90.00494403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1221944E-03 (-0.1365172E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0469144 magnetization
Broyden mixing:
rms(total) = 0.50225E-03 rms(broyden)= 0.50209E-03
rms(prec ) = 0.64880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0949
7.6638 4.4667 2.7087 2.3725 2.2528 1.6100 1.1095 1.1095 1.1362 1.1362
0.9869 0.9869 0.8945 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.90339108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62935471
PAW double counting = 5668.89651497 -5607.43720246
entropy T*S EENTRO = 0.01371932
eigenvalues EBANDS = -562.43192827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00049507 eV
energy without entropy = -90.01421439 energy(sigma->0) = -90.00506818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.5907170E-04 (-0.1050220E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0469302 magnetization
Broyden mixing:
rms(total) = 0.28929E-03 rms(broyden)= 0.28914E-03
rms(prec ) = 0.34910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0558
7.6981 4.6874 2.6802 2.5165 2.2450 1.8271 1.1030 1.1030 1.1459 1.1459
1.0274 1.0274 0.9182 0.9182 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.89053188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62869440
PAW double counting = 5668.26180808 -5606.80222434
entropy T*S EENTRO = 0.01373142
eigenvalues EBANDS = -562.44446956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00055414 eV
energy without entropy = -90.01428556 energy(sigma->0) = -90.00513128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1188602E-04 (-0.3293076E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0470025 magnetization
Broyden mixing:
rms(total) = 0.27422E-03 rms(broyden)= 0.27414E-03
rms(prec ) = 0.34069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.7316 4.8798 2.8062 2.6810 1.9940 1.5041 1.5041 1.1227 1.1227 1.1815
1.1815 1.0276 1.0276 0.9523 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.87981928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62807301
PAW double counting = 5667.69761813 -5606.23783157
entropy T*S EENTRO = 0.01373283
eigenvalues EBANDS = -562.45477689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00056603 eV
energy without entropy = -90.01429885 energy(sigma->0) = -90.00514364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4276722E-05 (-0.1498988E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0470025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59728654
-Hartree energ DENC = -3023.87878675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62803160
PAW double counting = 5667.68290118 -5606.22311881
entropy T*S EENTRO = 0.01372470
eigenvalues EBANDS = -562.45575996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00057030 eV
energy without entropy = -90.01429501 energy(sigma->0) = -90.00514521
--------------------------------------------------------------------------------------------------------
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 -79.6243 2 -79.4084 3 -79.7595 4 -79.9589 5 -93.1507
6 -93.0054 7 -93.1828 8 -92.5781 9 -39.6739 10 -39.6827
11 -39.5805 12 -39.5400 13 -39.7862 14 -39.7011 15 -39.5452
16 -39.0750 17 -39.5104 18 -44.1216
E-fermi : -5.5806 XC(G=0): -2.6171 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4429 2.00000
2 -23.9937 2.00000
3 -23.6179 2.00000
4 -23.2168 2.00000
5 -14.1706 2.00000
6 -13.3590 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.745 20.547 0.063 0.028 -0.012 -0.080 -0.036 0.015
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0.009 -0.012 -0.040 0.062 -10.322 0.054 -0.083 12.757
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total augmentation occupancy for first ion, spin component: 1
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-0.013 -0.006 0.055 -0.084 0.395 0.016 -0.023 0.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -64.76747 1235.47133 -117.10872 -62.94830 -101.70921 -687.29892
Hartree 708.95105 1616.77881 698.16431 -34.40974 -55.19141 -490.67762
E(xc) -204.42618 -203.44883 -204.49910 -0.07721 -0.23556 -0.50977
Local -1232.37803 -3394.10852 -1176.34449 90.06312 148.13018 1165.92870
n-local 15.22361 15.73657 16.53974 -1.33613 0.28352 0.99265
augment 7.92904 5.95560 8.07648 0.64094 0.45927 0.33692
Kinetic 759.74510 711.89870 765.94199 9.25129 7.80683 9.73353
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1898349 -4.1832796 -1.6967326 1.1839722 -0.4563793 -1.4945052
in kB -3.5085038 -6.7023558 -2.7184665 1.8969335 -0.7312006 -2.3944623
external PRESSURE = -4.3097754 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.201E+03 0.674E+02 0.509E+02 -.221E+03 -.764E+02 -.390E+01 0.204E+02 0.910E+01 0.132E-03 -.636E-03 -.160E-03
-.505E+02 -.363E+02 0.140E+03 0.379E+02 0.332E+02 -.148E+03 0.125E+02 0.322E+01 0.756E+01 0.452E-03 0.167E-03 -.656E-04
0.502E+02 0.717E+02 -.170E+03 -.411E+02 -.776E+02 0.184E+03 -.912E+01 0.585E+01 -.139E+02 -.240E-03 0.777E-05 0.790E-04
0.442E+02 -.136E+03 -.989E+01 -.198E+02 0.120E+03 -.198E+00 -.247E+02 0.166E+02 0.102E+02 -.431E-03 0.634E-03 0.273E-03
0.115E+03 0.143E+03 -.109E+02 -.117E+03 -.145E+03 0.108E+02 0.236E+01 0.255E+01 0.210E+00 -.780E-04 -.342E-03 -.120E-03
-.173E+03 0.608E+02 0.443E+02 0.176E+03 -.612E+02 -.441E+02 -.377E+01 0.658E+00 -.218E+00 0.328E-03 -.561E-03 0.145E-04
0.109E+03 -.667E+02 -.148E+03 -.111E+03 0.684E+02 0.150E+03 0.192E+01 -.156E+01 -.216E+01 -.284E-03 0.111E-03 0.331E-03
-.519E+02 -.145E+03 0.577E+02 0.558E+02 0.150E+03 -.603E+02 -.388E+01 -.535E+01 0.228E+01 0.103E-03 0.694E-03 -.107E-03
0.948E+01 0.424E+02 -.290E+02 -.948E+01 -.450E+02 0.309E+02 -.922E-03 0.250E+01 -.199E+01 -.282E-04 -.897E-04 -.843E-05
0.457E+02 0.160E+02 0.267E+02 -.482E+02 -.160E+02 -.286E+02 0.247E+01 -.369E-01 0.195E+01 -.544E-04 -.417E-04 -.224E-04
-.325E+02 0.217E+02 0.393E+02 0.339E+02 -.229E+02 -.419E+02 -.140E+01 0.123E+01 0.260E+01 0.647E-04 -.827E-04 -.289E-04
-.466E+02 0.368E+01 -.280E+02 0.487E+02 -.333E+01 0.305E+02 -.204E+01 -.352E+00 -.238E+01 0.857E-04 -.371E-04 0.702E-05
0.506E+02 -.926E+01 -.140E+02 -.538E+02 0.946E+01 0.140E+02 0.313E+01 -.217E+00 -.949E-02 -.444E-04 0.130E-04 0.226E-04
-.677E+01 -.188E+02 -.487E+02 0.803E+01 0.197E+02 0.515E+02 -.130E+01 -.981E+00 -.275E+01 -.204E-04 0.474E-04 0.450E-04
0.209E+02 -.370E+02 0.252E+02 -.231E+02 0.384E+02 -.258E+02 0.232E+01 -.164E+01 0.393E+00 -.102E-04 0.129E-03 -.180E-04
-.212E+02 -.228E+02 0.389E+02 0.229E+02 0.237E+02 -.418E+02 -.124E+01 -.810E+00 0.275E+01 0.340E-04 0.927E-04 -.422E-04
-.351E+02 -.288E+02 -.222E+02 0.368E+02 0.299E+02 0.247E+02 -.171E+01 -.102E+01 -.242E+01 0.154E-04 0.938E-04 -.541E-05
0.454E+02 -.925E+02 0.274E+02 -.481E+02 0.990E+02 -.300E+02 0.266E+01 -.698E+01 0.303E+01 -.117E-03 0.308E-03 -.681E-04
-----------------------------------------------------------------------------------------------
0.257E+02 -.340E+02 -.142E+02 0.213E-13 -.568E-13 0.320E-13 -.256E+02 0.341E+02 0.142E+02 -.934E-04 0.506E-03 0.126E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67733 2.29074 4.83494 -0.040210 0.019410 0.067412
5.20480 4.79631 4.02584 -0.105011 0.094742 -0.073618
3.26686 3.63896 6.73219 -0.017142 -0.064055 -0.022890
3.40346 6.07872 5.76851 -0.207042 0.304588 0.136474
3.30650 2.32211 5.73899 -0.044485 0.078276 0.137173
5.86627 3.33651 4.38167 -0.132863 0.324374 -0.064391
2.78482 5.17487 7.01000 -0.050350 0.084224 0.039799
5.22722 6.45495 4.04954 0.106177 -0.017632 -0.330555
3.30199 1.14802 6.64851 0.002743 -0.098466 -0.092368
2.13069 2.34044 4.82098 0.016272 -0.007450 0.042263
6.51975 2.76531 3.17588 -0.021582 -0.011919 -0.008129
6.83013 3.50092 5.50286 0.055769 -0.008544 0.040967
1.29723 5.28212 7.01457 -0.012541 -0.021476 0.032776
3.38174 5.62671 8.29529 -0.042329 -0.086879 0.028855
3.96063 7.27094 3.93166 0.139493 -0.225582 -0.142313
5.84627 6.83271 2.75922 0.407700 0.032046 -0.191967
6.03906 6.93782 5.19585 0.012430 0.071038 0.039122
3.05611 6.92701 5.42408 -0.067029 -0.466696 0.361389
-----------------------------------------------------------------------------------
total drift: 0.015486 0.017848 -0.013791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0005703042 eV
energy without entropy= -90.0142950073 energy(sigma->0) = -90.00514521
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.968 0.005 4.212
2 1.231 2.975 0.004 4.210
3 1.234 2.978 0.005 4.217
4 1.243 2.960 0.009 4.212
5 0.672 0.954 0.303 1.929
6 0.670 0.955 0.306 1.932
7 0.674 0.962 0.302 1.938
8 0.679 0.957 0.209 1.845
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 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 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
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): 158.767
User time (sec): 157.891
System time (sec): 0.876
Elapsed time (sec): 159.075
Maximum memory used (kb): 889972.
Average memory used (kb): N/A
Minor page faults: 149801
Major page faults: 0
Voluntary context switches: 4873