./iterations/neb0_image02_iter171_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 04:27:51
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 0.464 0.252 0.490- 6 1.64 5 1.64
2 0.529 0.485 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.690- 5 1.64 7 1.65
4 0.267 0.616 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.343 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.550 0.649 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.337 0.111 0.656- 5 1.49
10 0.210 0.242 0.491- 5 1.49
11 0.648 0.266 0.319- 6 1.49
12 0.685 0.372 0.539- 6 1.49
13 0.106 0.492 0.741- 7 1.48
14 0.319 0.557 0.849- 7 1.49
15 0.422 0.713 0.321- 8 1.49
16 0.658 0.682 0.265- 8 1.49
17 0.589 0.701 0.497- 8 1.50
18 0.340 0.680 0.600- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464025980 0.252458990 0.489983380
0.529091530 0.485274420 0.370223600
0.319058450 0.362169700 0.690406440
0.267488660 0.616258370 0.601536880
0.328490460 0.239529140 0.581539980
0.586437480 0.343413570 0.430108190
0.251874870 0.508330590 0.725558390
0.549625060 0.648549370 0.362668140
0.336983880 0.111147770 0.656334960
0.210108310 0.241996860 0.490941360
0.647925550 0.266319030 0.318964010
0.684658600 0.372240560 0.538910370
0.105671100 0.491518420 0.741282800
0.318781440 0.557459640 0.849096640
0.422232670 0.712852480 0.320993750
0.657664950 0.681742400 0.265252180
0.589498540 0.701387650 0.497077840
0.340468550 0.679868980 0.600179240
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)
0.46402598 0.25245899 0.48998338
0.52909153 0.48527442 0.37022360
0.31905845 0.36216970 0.69040644
0.26748866 0.61625837 0.60153688
0.32849046 0.23952914 0.58153998
0.58643748 0.34341357 0.43010819
0.25187487 0.50833059 0.72555839
0.54962506 0.64854937 0.36266814
0.33698388 0.11114777 0.65633496
0.21010831 0.24199686 0.49094136
0.64792555 0.26631903 0.31896401
0.68465860 0.37224056 0.53891037
0.10567110 0.49151842 0.74128280
0.31878144 0.55745964 0.84909664
0.42223267 0.71285248 0.32099375
0.65766495 0.68174240 0.26525218
0.58949854 0.70138765 0.49707784
0.34046855 0.67986898 0.60017924
position of ions in cartesian coordinates (Angst):
4.64025980 2.52458990 4.89983380
5.29091530 4.85274420 3.70223600
3.19058450 3.62169700 6.90406440
2.67488660 6.16258370 6.01536880
3.28490460 2.39529140 5.81539980
5.86437480 3.43413570 4.30108190
2.51874870 5.08330590 7.25558390
5.49625060 6.48549370 3.62668140
3.36983880 1.11147770 6.56334960
2.10108310 2.41996860 4.90941360
6.47925550 2.66319030 3.18964010
6.84658600 3.72240560 5.38910370
1.05671100 4.91518420 7.41282800
3.18781440 5.57459640 8.49096640
4.22232670 7.12852480 3.20993750
6.57664950 6.81742400 2.65252180
5.89498540 7.01387650 4.97077840
3.40468550 6.79868980 6.00179240
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3637713E+03 (-0.1432943E+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 = 861.25988145
-Hartree energ DENC = -2655.77222365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83491058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00988994
eigenvalues EBANDS = -274.28600359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.77127273 eV
energy without entropy = 363.76138279 energy(sigma->0) = 363.76797609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3618839E+03 (-0.3499503E+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 = 861.25988145
-Hartree energ DENC = -2655.77222365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83491058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00604340
eigenvalues EBANDS = -636.16607099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.88735878 eV
energy without entropy = 1.88131539 energy(sigma->0) = 1.88534432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9753293E+02 (-0.9720233E+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 = 861.25988145
-Hartree energ DENC = -2655.77222365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83491058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051497
eigenvalues EBANDS = -733.71346924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64556789 eV
energy without entropy = -95.66608286 energy(sigma->0) = -95.65240621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4583218E+01 (-0.4572191E+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 = 861.25988145
-Hartree energ DENC = -2655.77222365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83491058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02555894
eigenvalues EBANDS = -738.30173140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22878608 eV
energy without entropy = -100.25434502 energy(sigma->0) = -100.23730573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9158806E-01 (-0.9155456E-01)
number of electron 50.0000152 magnetization
augmentation part 2.6725970 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2655.77222365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83491058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02516235
eigenvalues EBANDS = -738.39292288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32037415 eV
energy without entropy = -100.34553650 energy(sigma->0) = -100.32876160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8643343E+01 (-0.3102426E+01)
number of electron 50.0000136 magnetization
augmentation part 2.1097929 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2758.93049804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60760516
PAW double counting = 3103.99518948 -3042.41182757
entropy T*S EENTRO = 0.02269766
eigenvalues EBANDS = -631.85523081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67703146 eV
energy without entropy = -91.69972912 energy(sigma->0) = -91.68459735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8154721E+00 (-0.1843335E+00)
number of electron 50.0000133 magnetization
augmentation part 2.0214800 magnetization
Broyden mixing:
rms(total) = 0.48460E+00 rms(broyden)= 0.48453E+00
rms(prec ) = 0.59110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1463 1.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2785.14380783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69912346
PAW double counting = 4731.58072155 -4670.10746393
entropy T*S EENTRO = 0.02151249
eigenvalues EBANDS = -606.80667770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86155932 eV
energy without entropy = -90.88307181 energy(sigma->0) = -90.86873015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3811296E+00 (-0.5580537E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0455159 magnetization
Broyden mixing:
rms(total) = 0.16941E+00 rms(broyden)= 0.16940E+00
rms(prec ) = 0.23054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2015 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2799.89917899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92390430
PAW double counting = 5436.62136166 -5375.14762286
entropy T*S EENTRO = 0.02084579
eigenvalues EBANDS = -592.89477228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48042973 eV
energy without entropy = -90.50127552 energy(sigma->0) = -90.48737832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8683897E-01 (-0.1368154E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0486868 magnetization
Broyden mixing:
rms(total) = 0.43048E-01 rms(broyden)= 0.43025E-01
rms(prec ) = 0.85507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3953 1.1051 1.1051 1.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2816.01186986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96576460
PAW double counting = 5748.89594207 -5687.47919804
entropy T*S EENTRO = 0.02056617
eigenvalues EBANDS = -577.67982834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39359075 eV
energy without entropy = -90.41415693 energy(sigma->0) = -90.40044614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5561572E-02 (-0.5000246E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0376792 magnetization
Broyden mixing:
rms(total) = 0.33097E-01 rms(broyden)= 0.33082E-01
rms(prec ) = 0.54965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.2552 2.2552 0.9167 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2824.96203410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34541851
PAW double counting = 5787.54194211 -5726.14017331
entropy T*S EENTRO = 0.02025047
eigenvalues EBANDS = -569.08846551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38802918 eV
energy without entropy = -90.40827965 energy(sigma->0) = -90.39477934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3499145E-02 (-0.7571170E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0403940 magnetization
Broyden mixing:
rms(total) = 0.13047E-01 rms(broyden)= 0.13045E-01
rms(prec ) = 0.32167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.6652 1.9725 1.0594 1.1246 1.2231 1.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2825.51309470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27394677
PAW double counting = 5732.23261145 -5670.79683510
entropy T*S EENTRO = 0.02026538
eigenvalues EBANDS = -568.50345477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39152833 eV
energy without entropy = -90.41179371 energy(sigma->0) = -90.39828345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3212746E-02 (-0.7555641E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0447398 magnetization
Broyden mixing:
rms(total) = 0.13907E-01 rms(broyden)= 0.13897E-01
rms(prec ) = 0.24294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.6294 2.6294 0.9675 1.1374 1.1374 1.0481 1.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2827.98632682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34721793
PAW double counting = 5731.72080928 -5670.27185552
entropy T*S EENTRO = 0.02006881
eigenvalues EBANDS = -566.11968739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39474107 eV
energy without entropy = -90.41480989 energy(sigma->0) = -90.40143068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2479516E-02 (-0.2017503E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0428616 magnetization
Broyden mixing:
rms(total) = 0.82647E-02 rms(broyden)= 0.82626E-02
rms(prec ) = 0.15449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
3.3193 2.5328 2.0387 0.9298 1.0850 1.0850 1.0599 1.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2828.93559332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33925707
PAW double counting = 5714.00048368 -5652.54964727
entropy T*S EENTRO = 0.02004076
eigenvalues EBANDS = -565.16679417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39722059 eV
energy without entropy = -90.41726135 energy(sigma->0) = -90.40390084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3147081E-02 (-0.1425693E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0414315 magnetization
Broyden mixing:
rms(total) = 0.69517E-02 rms(broyden)= 0.69490E-02
rms(prec ) = 0.10352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
4.2565 2.4264 2.4264 1.1457 1.1457 1.0580 0.8861 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.47624371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38109286
PAW double counting = 5725.22821703 -5663.77793464
entropy T*S EENTRO = 0.01993293
eigenvalues EBANDS = -563.67046479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40036767 eV
energy without entropy = -90.42030060 energy(sigma->0) = -90.40701198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1947703E-02 (-0.3465060E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0405177 magnetization
Broyden mixing:
rms(total) = 0.53455E-02 rms(broyden)= 0.53446E-02
rms(prec ) = 0.76655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.1404 2.6825 2.3724 1.4649 1.0514 1.0514 1.0730 1.0730 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.99507724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39458497
PAW double counting = 5728.75175580 -5667.30374681
entropy T*S EENTRO = 0.01989035
eigenvalues EBANDS = -563.16475509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40231537 eV
energy without entropy = -90.42220572 energy(sigma->0) = -90.40894549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1507326E-02 (-0.1043543E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0428758 magnetization
Broyden mixing:
rms(total) = 0.39666E-02 rms(broyden)= 0.39610E-02
rms(prec ) = 0.54431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
5.8421 2.7952 2.5945 1.7589 1.0126 1.0126 1.1332 1.1332 1.0595 0.9463
0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.86583303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37505977
PAW double counting = 5721.36995639 -5659.91671044
entropy T*S EENTRO = 0.01990128
eigenvalues EBANDS = -563.28122931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40382270 eV
energy without entropy = -90.42372398 energy(sigma->0) = -90.41045646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7238700E-03 (-0.1554176E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0426178 magnetization
Broyden mixing:
rms(total) = 0.25985E-02 rms(broyden)= 0.25983E-02
rms(prec ) = 0.32708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
6.2374 2.9407 2.2741 2.2741 1.0355 1.0355 1.1638 1.1638 1.0294 1.0294
0.9684 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.95467224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37666354
PAW double counting = 5724.08496178 -5662.63306229
entropy T*S EENTRO = 0.01990915
eigenvalues EBANDS = -563.19337917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40454657 eV
energy without entropy = -90.42445572 energy(sigma->0) = -90.41118295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3225437E-03 (-0.9303426E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0424007 magnetization
Broyden mixing:
rms(total) = 0.89885E-03 rms(broyden)= 0.89748E-03
rms(prec ) = 0.12600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9344
6.9998 3.4834 2.4138 2.4021 1.5212 1.0474 1.0474 1.1819 1.1819 1.0424
1.0424 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.90180945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37297741
PAW double counting = 5724.83938591 -5663.38712002
entropy T*S EENTRO = 0.01988613
eigenvalues EBANDS = -563.24322174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40486911 eV
energy without entropy = -90.42475525 energy(sigma->0) = -90.41149782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1572973E-03 (-0.3355567E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0419938 magnetization
Broyden mixing:
rms(total) = 0.62587E-03 rms(broyden)= 0.62490E-03
rms(prec ) = 0.83116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.3090 3.9677 2.6265 2.1804 1.6115 1.0532 1.0532 1.1568 1.1568 1.1078
1.1078 0.9648 0.8405 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.94581470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37575385
PAW double counting = 5726.97420385 -5665.52266067
entropy T*S EENTRO = 0.01987340
eigenvalues EBANDS = -563.20141479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40502641 eV
energy without entropy = -90.42489981 energy(sigma->0) = -90.41165088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3245448E-04 (-0.3288544E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0420075 magnetization
Broyden mixing:
rms(total) = 0.52151E-03 rms(broyden)= 0.52146E-03
rms(prec ) = 0.67051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9771
7.5221 4.1397 2.4296 2.4296 2.3133 1.0564 1.0564 1.4326 1.2037 1.2037
1.1218 1.1218 0.9163 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.93657726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37528944
PAW double counting = 5726.59238619 -5665.14072889
entropy T*S EENTRO = 0.01988645
eigenvalues EBANDS = -563.21034745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40505886 eV
energy without entropy = -90.42494531 energy(sigma->0) = -90.41168768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5640470E-04 (-0.1152251E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0420655 magnetization
Broyden mixing:
rms(total) = 0.33508E-03 rms(broyden)= 0.33488E-03
rms(prec ) = 0.42815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9669
7.7170 4.5018 2.7748 2.7748 2.1282 1.5906 1.0538 1.0538 1.0469 1.0469
1.0915 1.0915 0.9212 0.9212 0.8779 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.91767940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37469218
PAW double counting = 5725.33443272 -5663.88264810
entropy T*S EENTRO = 0.01989876
eigenvalues EBANDS = -563.22884409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40511527 eV
energy without entropy = -90.42501403 energy(sigma->0) = -90.41174819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4079776E-05 (-0.3498395E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0420655 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.25988145
-Hartree energ DENC = -2830.91529094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37455321
PAW double counting = 5725.37832691 -5663.92646786
entropy T*S EENTRO = 0.01988742
eigenvalues EBANDS = -563.23116074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40511935 eV
energy without entropy = -90.42500677 energy(sigma->0) = -90.41174849
--------------------------------------------------------------------------------------------------------
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 -79.6925 2 -79.6886 3 -79.6328 4 -79.6477 5 -93.1104
6 -93.1178 7 -92.9589 8 -92.8271 9 -39.6679 10 -39.6249
11 -39.6315 12 -39.6372 13 -39.5505 14 -39.6506 15 -39.8202
16 -39.7471 17 -39.8176 18 -44.0148
E-fermi : -5.7926 XC(G=0): -2.6654 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2106 2.00000
2 -24.0107 2.00000
3 -23.6668 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.764 -0.038 -0.015 0.006 0.048 0.019 -0.007
-16.764 20.570 0.048 0.019 -0.007 -0.061 -0.025 0.009
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-0.015 0.019 0.023 -10.260 0.067 -0.031 12.675 -0.090
0.006 -0.007 -0.044 0.067 -10.334 0.059 -0.090 12.774
0.048 -0.061 12.662 -0.031 0.059 -15.561 0.041 -0.079
0.019 -0.025 -0.031 12.675 -0.090 0.041 -15.577 0.121
-0.007 0.009 0.059 -0.090 12.774 -0.079 0.121 -15.711
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.132 0.052 -0.020 0.053 0.021 -0.008
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0.132 0.123 2.278 -0.045 0.088 0.284 -0.031 0.060
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-0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -30.61192 932.41998 -40.55028 -12.33786 -142.00114 -595.93553
Hartree 723.31785 1358.23363 749.37665 -41.79439 -83.76509 -429.99011
E(xc) -204.22645 -203.47095 -204.38303 0.17708 -0.13711 -0.29355
Local -1273.24095 -2842.24401 -1302.50903 66.58138 219.58555 1013.81397
n-local 16.83159 16.70048 15.95759 0.19745 -0.38643 -0.22282
augment 7.28025 6.33993 8.13669 -0.77310 0.31622 0.42174
Kinetic 750.23828 721.33994 763.38463 -11.98301 6.39574 11.99536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8782959 -3.1479414 -3.0537200 0.0675386 0.0077287 -0.2109411
in kB -4.6115404 -5.0435603 -4.8926010 0.1082088 0.0123828 -0.3379650
external PRESSURE = -4.8492339 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.169E+03 0.508E+02 0.453E+02 -.185E+03 -.571E+02 -.240E+01 0.155E+02 0.625E+01 0.998E-05 0.400E-05 0.528E-03
-.168E+02 -.400E+02 0.128E+03 0.155E+01 0.353E+02 -.138E+03 0.153E+02 0.470E+01 0.105E+02 0.898E-03 0.443E-03 0.140E-03
0.170E+02 0.646E+02 -.158E+03 -.590E+01 -.687E+02 0.173E+03 -.111E+02 0.415E+01 -.147E+02 0.171E-03 -.657E-03 0.412E-03
0.105E+03 -.142E+03 0.517E+02 -.133E+03 0.137E+03 -.754E+02 0.285E+02 0.509E+01 0.237E+02 -.826E-03 0.603E-03 -.231E-03
0.100E+03 0.142E+03 -.355E+01 -.103E+03 -.145E+03 0.316E+01 0.272E+01 0.236E+01 0.369E+00 -.102E-02 -.415E-04 0.120E-02
-.159E+03 0.598E+02 0.313E+02 0.163E+03 -.606E+02 -.313E+02 -.383E+01 0.808E+00 0.171E-01 0.128E-02 -.118E-03 0.294E-04
0.852E+02 -.468E+02 -.142E+03 -.872E+02 0.486E+02 0.144E+03 0.199E+01 -.180E+01 -.241E+01 0.359E-04 0.153E-03 -.482E-03
-.436E+02 -.142E+03 0.477E+02 0.443E+02 0.146E+03 -.479E+02 -.546E+00 -.330E+01 0.182E+00 0.754E-04 0.936E-03 0.119E-04
0.576E+01 0.445E+02 -.235E+02 -.557E+01 -.472E+02 0.251E+02 -.179E+00 0.274E+01 -.160E+01 -.845E-04 -.857E-04 0.953E-04
0.441E+02 0.161E+02 0.268E+02 -.466E+02 -.161E+02 -.287E+02 0.249E+01 -.492E-01 0.193E+01 -.925E-04 -.468E-04 0.101E-03
-.305E+02 0.274E+02 0.355E+02 0.318E+02 -.291E+02 -.379E+02 -.132E+01 0.166E+01 0.240E+01 0.892E-04 -.835E-04 -.419E-04
-.441E+02 -.184E+00 -.274E+02 0.461E+02 0.769E+00 0.296E+02 -.206E+01 -.588E+00 -.228E+01 0.950E-04 -.162E-04 0.619E-04
0.491E+02 -.263E+00 -.183E+02 -.524E+02 -.133E+00 0.187E+02 0.319E+01 0.341E+00 -.330E+00 -.606E-04 0.290E-05 0.603E-05
-.958E+01 -.187E+02 -.454E+02 0.110E+02 0.198E+02 0.480E+02 -.141E+01 -.103E+01 -.264E+01 0.442E-05 0.513E-04 0.520E-04
0.243E+02 -.289E+02 0.222E+02 -.270E+02 0.302E+02 -.232E+02 0.271E+01 -.136E+01 0.893E+00 0.228E-04 0.859E-04 0.190E-04
-.302E+02 -.200E+02 0.283E+02 0.324E+02 0.207E+02 -.304E+02 -.225E+01 -.693E+00 0.203E+01 -.672E-05 0.808E-04 -.154E-04
-.217E+02 -.285E+02 -.247E+02 0.226E+02 0.296E+02 0.275E+02 -.860E+00 -.108E+01 -.270E+01 -.211E-04 0.804E-04 0.247E-04
-.570E+02 -.779E+02 -.148E+01 0.633E+02 0.835E+02 0.121E+01 -.619E+01 -.561E+01 0.321E+00 -.484E-03 -.286E-03 0.251E-04
-----------------------------------------------------------------------------------------------
-.247E+02 -.219E+02 -.218E+02 -.639E-13 0.000E+00 -.115E-13 0.247E+02 0.219E+02 0.218E+02 0.850E-04 0.111E-02 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64026 2.52459 4.89983 0.008479 0.000830 -0.003296
5.29092 4.85274 3.70224 0.000549 -0.026206 -0.002828
3.19058 3.62170 6.90406 0.043930 -0.033885 -0.020051
2.67489 6.16258 6.01537 -0.026222 0.063071 -0.051481
3.28490 2.39529 5.81540 0.004165 0.028025 -0.011568
5.86437 3.43414 4.30108 -0.002728 0.011940 -0.014404
2.51875 5.08331 7.25558 -0.036998 -0.002567 -0.010694
5.49625 6.48549 3.62668 0.122907 -0.023967 0.019388
3.36984 1.11148 6.56335 0.009431 0.036693 0.002786
2.10108 2.41997 4.90941 0.001920 0.005292 0.015751
6.47926 2.66319 3.18964 0.000061 -0.000802 0.010524
6.84659 3.72241 5.38910 -0.031913 -0.002197 -0.021231
1.05671 4.91518 7.41283 -0.089277 -0.054655 0.054122
3.18781 5.57460 8.49097 0.015986 0.012512 -0.001498
4.22233 7.12852 3.20994 -0.056046 -0.024724 -0.021657
6.57665 6.81742 2.65252 -0.017155 0.017543 -0.008701
5.89499 7.01388 4.97078 -0.041133 0.003218 0.020700
3.40469 6.79869 6.00179 0.094044 -0.010121 0.044138
-----------------------------------------------------------------------------------
total drift: 0.021203 -0.013431 0.015332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4051193487 eV
energy without entropy= -90.4250067662 energy(sigma->0) = -90.41174849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.212
3 1.236 2.973 0.005 4.214
4 1.244 2.950 0.010 4.204
5 0.670 0.956 0.307 1.933
6 0.670 0.957 0.308 1.935
7 0.675 0.963 0.301 1.939
8 0.687 0.980 0.204 1.870
9 0.152 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 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.019
User time (sec): 159.135
System time (sec): 0.884
Elapsed time (sec): 160.108
Maximum memory used (kb): 892940.
Average memory used (kb): N/A
Minor page faults: 162918
Major page faults: 0
Voluntary context switches: 2219