iterations/neb0_image06_iter158_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 03:51:29
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 0.473 0.232 0.484- 6 1.64 5 1.65
2 0.570 0.473 0.442- 6 1.62 8 1.63
3 0.305 0.355 0.662- 7 1.64 5 1.65
4 0.332 0.572 0.510- 7 1.66 8 1.71
5 0.332 0.222 0.569- 10 1.49 9 1.49 3 1.65 1 1.65
6 0.609 0.316 0.451- 11 1.50 12 1.51 2 1.62 1 1.64
7 0.282 0.517 0.659- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.486 0.612 0.446- 17 1.49 16 1.50 2 1.63 4 1.71
9 0.336 0.106 0.661- 5 1.49
10 0.225 0.210 0.466- 5 1.49
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.299 0.564- 6 1.51
13 0.140 0.539 0.700- 7 1.49
14 0.373 0.585 0.754- 7 1.48
15 0.395 0.818 0.512- 18 0.77
16 0.472 0.657 0.304- 8 1.50
17 0.579 0.700 0.521- 8 1.49
18 0.330 0.777 0.511- 15 0.77
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472830280 0.231610380 0.483527760
0.570027010 0.472825700 0.441767050
0.304929460 0.354692830 0.662275950
0.331992100 0.572424080 0.509928300
0.331581420 0.222076410 0.568608960
0.609187760 0.316270870 0.451159590
0.282451540 0.517414180 0.658955640
0.485528110 0.611946480 0.446393750
0.335985380 0.105670150 0.661318570
0.225180700 0.210008470 0.465643210
0.663146060 0.280645700 0.316305870
0.707635290 0.299254080 0.563948570
0.140354770 0.539366490 0.699563100
0.372943720 0.585496660 0.753702390
0.394993840 0.818269840 0.511789000
0.471840990 0.657193050 0.304391730
0.579157900 0.700268250 0.520517160
0.330319600 0.777084240 0.511261410
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)
0.47283028 0.23161038 0.48352776
0.57002701 0.47282570 0.44176705
0.30492946 0.35469283 0.66227595
0.33199210 0.57242408 0.50992830
0.33158142 0.22207641 0.56860896
0.60918776 0.31627087 0.45115959
0.28245154 0.51741418 0.65895564
0.48552811 0.61194648 0.44639375
0.33598538 0.10567015 0.66131857
0.22518070 0.21000847 0.46564321
0.66314606 0.28064570 0.31630587
0.70763529 0.29925408 0.56394857
0.14035477 0.53936649 0.69956310
0.37294372 0.58549666 0.75370239
0.39499384 0.81826984 0.51178900
0.47184099 0.65719305 0.30439173
0.57915790 0.70026825 0.52051716
0.33031960 0.77708424 0.51126141
position of ions in cartesian coordinates (Angst):
4.72830280 2.31610380 4.83527760
5.70027010 4.72825700 4.41767050
3.04929460 3.54692830 6.62275950
3.31992100 5.72424080 5.09928300
3.31581420 2.22076410 5.68608960
6.09187760 3.16270870 4.51159590
2.82451540 5.17414180 6.58955640
4.85528110 6.11946480 4.46393750
3.35985380 1.05670150 6.61318570
2.25180700 2.10008470 4.65643210
6.63146060 2.80645700 3.16305870
7.07635290 2.99254080 5.63948570
1.40354770 5.39366490 6.99563100
3.72943720 5.85496660 7.53702390
3.94993840 8.18269840 5.11789000
4.71840990 6.57193050 3.04391730
5.79157900 7.00268250 5.20517160
3.30319600 7.77084240 5.11261410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3709718E+03 (-0.1434127E+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 = 1141.39952923
-Hartree energ DENC = -2932.97162284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41311644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02083149
eigenvalues EBANDS = -270.57320878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.97180053 eV
energy without entropy = 370.99263203 energy(sigma->0) = 370.97874436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3672564E+03 (-0.3556504E+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 = 1141.39952923
-Hartree energ DENC = -2932.97162284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41311644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00425491
eigenvalues EBANDS = -637.85473681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71535891 eV
energy without entropy = 3.71110400 energy(sigma->0) = 3.71394060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9974403E+02 (-0.9941196E+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 = 1141.39952923
-Hartree energ DENC = -2932.97162284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41311644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01494573
eigenvalues EBANDS = -737.60945317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02866662 eV
energy without entropy = -96.04361236 energy(sigma->0) = -96.03364853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4478298E+01 (-0.4465403E+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 = 1141.39952923
-Hartree energ DENC = -2932.97162284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41311644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01895759
eigenvalues EBANDS = -742.09176317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50696477 eV
energy without entropy = -100.52592235 energy(sigma->0) = -100.51328396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8751021E-01 (-0.8745959E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6990899 magnetization
Broyden mixing:
rms(total) = 0.22592E+01 rms(broyden)= 0.22582E+01
rms(prec ) = 0.27624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -2932.97162284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41311644
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01869310
eigenvalues EBANDS = -742.17900890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59447498 eV
energy without entropy = -100.61316809 energy(sigma->0) = -100.60070602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8611284E+01 (-0.3089976E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1330035 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3035.31698289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14215043
PAW double counting = 3139.22891208 -3077.60907272
entropy T*S EENTRO = 0.01904766
eigenvalues EBANDS = -636.48192629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.98319131 eV
energy without entropy = -92.00223898 energy(sigma->0) = -91.98954054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8209349E+00 (-0.1746350E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0424259 magnetization
Broyden mixing:
rms(total) = 0.48127E+00 rms(broyden)= 0.48120E+00
rms(prec ) = 0.58684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1230 1.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3062.23605462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25544789
PAW double counting = 4830.64471653 -4769.14995362
entropy T*S EENTRO = 0.01639247
eigenvalues EBANDS = -610.72748546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16225639 eV
energy without entropy = -91.17864886 energy(sigma->0) = -91.16772055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3782157E+00 (-0.5337623E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0637538 magnetization
Broyden mixing:
rms(total) = 0.16986E+00 rms(broyden)= 0.16985E+00
rms(prec ) = 0.23174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1882 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3077.78181917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48556845
PAW double counting = 5556.37978636 -5494.88672805
entropy T*S EENTRO = 0.01444059
eigenvalues EBANDS = -596.02996933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78404072 eV
energy without entropy = -90.79848131 energy(sigma->0) = -90.78885425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9277797E-01 (-0.1335907E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0646487 magnetization
Broyden mixing:
rms(total) = 0.42445E-01 rms(broyden)= 0.42421E-01
rms(prec ) = 0.87515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.3763 1.0863 1.0863 1.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3094.44016514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51214650
PAW double counting = 5859.71273379 -5798.27625691
entropy T*S EENTRO = 0.01390681
eigenvalues EBANDS = -580.24830822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69126276 eV
energy without entropy = -90.70516956 energy(sigma->0) = -90.69589836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1025054E-01 (-0.3493526E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0566829 magnetization
Broyden mixing:
rms(total) = 0.27840E-01 rms(broyden)= 0.27831E-01
rms(prec ) = 0.54223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.5003 2.5003 0.9482 1.1419 1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3103.35430146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85609396
PAW double counting = 5870.25563769 -5808.82875124
entropy T*S EENTRO = 0.01390875
eigenvalues EBANDS = -571.65828033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68101222 eV
energy without entropy = -90.69492097 energy(sigma->0) = -90.68564847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3829414E-02 (-0.8399258E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0613941 magnetization
Broyden mixing:
rms(total) = 0.13853E-01 rms(broyden)= 0.13847E-01
rms(prec ) = 0.30024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
2.6560 2.1812 1.4005 0.9748 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3106.32072186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83597039
PAW double counting = 5792.35909594 -5730.89185884
entropy T*S EENTRO = 0.01385331
eigenvalues EBANDS = -568.71586099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68484163 eV
energy without entropy = -90.69869494 energy(sigma->0) = -90.68945940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2770216E-02 (-0.1805870E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0604791 magnetization
Broyden mixing:
rms(total) = 0.85668E-02 rms(broyden)= 0.85661E-02
rms(prec ) = 0.19582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
3.5396 2.4935 2.0485 1.1259 1.1259 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3108.76043632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91703770
PAW double counting = 5809.39901058 -5747.93069050
entropy T*S EENTRO = 0.01379020
eigenvalues EBANDS = -566.36100393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68761185 eV
energy without entropy = -90.70140205 energy(sigma->0) = -90.69220858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4145045E-02 (-0.1576438E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0607081 magnetization
Broyden mixing:
rms(total) = 0.63240E-02 rms(broyden)= 0.63225E-02
rms(prec ) = 0.11132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
3.6375 2.5106 2.1310 0.9306 1.1160 1.1160 1.1787 1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3110.59285006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92647495
PAW double counting = 5802.77932033 -5741.30286245
entropy T*S EENTRO = 0.01377506
eigenvalues EBANDS = -564.55029514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69175689 eV
energy without entropy = -90.70553195 energy(sigma->0) = -90.69634858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3492000E-02 (-0.1093433E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0596554 magnetization
Broyden mixing:
rms(total) = 0.40595E-02 rms(broyden)= 0.40561E-02
rms(prec ) = 0.70178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
5.2307 2.6710 2.2632 1.4492 1.1162 1.1162 0.8871 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.30189857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93790714
PAW double counting = 5809.37726945 -5747.90463677
entropy T*S EENTRO = 0.01387663
eigenvalues EBANDS = -563.85244719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69524889 eV
energy without entropy = -90.70912552 energy(sigma->0) = -90.69987444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1702050E-02 (-0.2881246E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0592492 magnetization
Broyden mixing:
rms(total) = 0.41375E-02 rms(broyden)= 0.41369E-02
rms(prec ) = 0.58616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
5.6575 2.7204 2.3703 1.6803 1.0936 1.0936 0.9511 0.9511 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.58914631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94015482
PAW double counting = 5812.26074710 -5750.78895119
entropy T*S EENTRO = 0.01387676
eigenvalues EBANDS = -563.56831255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69695094 eV
energy without entropy = -90.71082770 energy(sigma->0) = -90.70157653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.1280944E-02 (-0.4039556E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0595206 magnetization
Broyden mixing:
rms(total) = 0.21627E-02 rms(broyden)= 0.21603E-02
rms(prec ) = 0.32293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
6.7888 3.1065 2.5672 1.9824 1.1571 1.1571 1.0811 1.0417 0.9074 0.9837
0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.60556018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93629755
PAW double counting = 5810.88045890 -5749.40809635
entropy T*S EENTRO = 0.01384294
eigenvalues EBANDS = -563.54985517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69823189 eV
energy without entropy = -90.71207483 energy(sigma->0) = -90.70284620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7730467E-03 (-0.1299252E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0600401 magnetization
Broyden mixing:
rms(total) = 0.16148E-02 rms(broyden)= 0.16141E-02
rms(prec ) = 0.21355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
6.9812 3.3823 2.4622 2.2367 1.1455 1.1455 1.2500 0.9191 1.0922 1.0922
0.9493 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.49776754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92852844
PAW double counting = 5808.73254594 -5747.25911754
entropy T*S EENTRO = 0.01385705
eigenvalues EBANDS = -563.65173171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69900493 eV
energy without entropy = -90.71286199 energy(sigma->0) = -90.70362395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2704324E-03 (-0.3241095E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0600844 magnetization
Broyden mixing:
rms(total) = 0.88406E-03 rms(broyden)= 0.88379E-03
rms(prec ) = 0.11552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0570
7.4050 4.1627 2.6588 2.4487 1.8185 0.9945 0.9945 1.1428 1.1428 0.9322
0.9322 1.0543 1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.47805402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92690916
PAW double counting = 5808.04972714 -5746.57611763
entropy T*S EENTRO = 0.01386165
eigenvalues EBANDS = -563.67028210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69927537 eV
energy without entropy = -90.71313701 energy(sigma->0) = -90.70389592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1615936E-03 (-0.2597152E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0598903 magnetization
Broyden mixing:
rms(total) = 0.32926E-03 rms(broyden)= 0.32867E-03
rms(prec ) = 0.45325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9943
7.5420 4.2416 2.6486 2.4447 1.9035 0.9949 0.9949 1.0532 1.0532 1.0948
1.0948 0.9841 0.9841 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.47287615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92761078
PAW double counting = 5808.97235839 -5747.49899920
entropy T*S EENTRO = 0.01386823
eigenvalues EBANDS = -563.67607942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69943696 eV
energy without entropy = -90.71330519 energy(sigma->0) = -90.70405970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2585148E-04 (-0.3034200E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0598750 magnetization
Broyden mixing:
rms(total) = 0.22859E-03 rms(broyden)= 0.22853E-03
rms(prec ) = 0.31511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0508
7.8301 4.6665 2.6998 2.6998 1.9875 1.6419 1.0137 1.0137 1.1228 1.1228
1.0923 1.0923 0.9333 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.47250354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92778395
PAW double counting = 5809.14634341 -5747.67301218
entropy T*S EENTRO = 0.01386828
eigenvalues EBANDS = -563.67662315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69946281 eV
energy without entropy = -90.71333109 energy(sigma->0) = -90.70408557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2826934E-04 (-0.4112120E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0598584 magnetization
Broyden mixing:
rms(total) = 0.16825E-03 rms(broyden)= 0.16812E-03
rms(prec ) = 0.21820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.9262 4.7696 2.9197 2.6096 1.8679 1.8679 1.1165 1.1165 1.0013 1.0013
1.1459 1.1459 0.9169 0.9169 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.47496936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92795853
PAW double counting = 5809.08335215 -5747.61010666
entropy T*S EENTRO = 0.01386762
eigenvalues EBANDS = -563.67427378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69949108 eV
energy without entropy = -90.71335870 energy(sigma->0) = -90.70411362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3897768E-05 (-0.6561597E-07)
number of electron 50.0000037 magnetization
augmentation part 2.0598584 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.39952923
-Hartree energ DENC = -3111.47949659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92810562
PAW double counting = 5809.12591807 -5747.65270187
entropy T*S EENTRO = 0.01386641
eigenvalues EBANDS = -563.66986705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69949498 eV
energy without entropy = -90.71336139 energy(sigma->0) = -90.70411712
--------------------------------------------------------------------------------------------------------
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 -79.5839 2 -79.5281 3 -79.6719 4 -79.5892 5 -93.1068
6 -93.0221 7 -93.2051 8 -93.2544 9 -39.6557 10 -39.5810
11 -39.5831 12 -39.5310 13 -39.9136 14 -39.6942 15 -40.6916
16 -39.6770 17 -39.7821 18 -40.8587
E-fermi : -5.6301 XC(G=0): -2.5677 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2334 2.00000
2 -23.7353 2.00000
3 -23.6104 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.664 -16.742 -0.035 -0.025 -0.001 0.044 0.032 0.001
-16.742 20.541 0.044 0.032 0.001 -0.056 -0.040 -0.002
-0.035 0.044 -10.225 0.010 -0.043 12.626 -0.013 0.057
-0.025 0.032 0.010 -10.226 0.057 -0.013 12.628 -0.076
-0.001 0.001 -0.043 0.057 -10.329 0.057 -0.076 12.766
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0.001 -0.002 0.057 -0.076 12.766 -0.077 0.103 -15.699
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 0.059 -0.077 0.421 0.017 -0.021 0.080
------------------------ 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 320.04556 1263.09679 -441.74497 -81.32149 -81.15184 -662.38350
Hartree 978.07014 1702.39921 431.00588 -58.25037 -61.13095 -437.01403
E(xc) -204.35072 -203.85941 -204.99679 -0.06614 -0.01586 -0.54502
Local -1870.68223 -3524.18019 -583.65301 139.21334 141.60756 1080.75799
n-local 14.69128 13.62440 15.23760 0.82329 -0.07585 -0.16814
augment 7.34224 7.12303 8.06211 -0.03118 0.02111 0.70506
Kinetic 741.78038 735.89252 763.89648 -2.16128 1.31543 20.54622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5702917 1.6294024 -4.6596432 -1.7938206 0.5695992 1.8985771
in kB -8.9245950 2.6105917 -7.4655746 -2.8740187 0.9125989 3.0418572
external PRESSURE = -4.5931927 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
-----------------------------------------------------------------------------------------------
-.389E+02 0.191E+03 0.741E+02 0.384E+02 -.205E+03 -.844E+02 0.288E+00 0.138E+02 0.105E+02 0.162E-04 -.702E-03 -.283E-03
-.169E+03 -.626E+02 0.829E+02 0.178E+03 0.671E+02 -.860E+02 -.881E+01 -.428E+01 0.307E+01 0.243E-03 0.284E-03 -.221E-03
0.966E+02 0.701E+02 -.189E+03 -.975E+02 -.763E+02 0.208E+03 0.101E+01 0.609E+01 -.185E+02 -.163E-03 -.844E-04 0.640E-03
0.145E+03 -.118E+03 0.804E+02 -.161E+03 0.120E+03 -.976E+02 0.164E+02 -.222E+01 0.170E+02 -.821E-05 0.287E-03 0.236E-04
0.102E+03 0.152E+03 -.127E+02 -.105E+03 -.155E+03 0.122E+02 0.289E+01 0.253E+01 0.371E+00 0.148E-03 0.220E-03 0.201E-03
-.178E+03 0.867E+02 0.438E+02 0.180E+03 -.862E+02 -.442E+02 -.174E+01 -.664E+00 0.496E+00 -.237E-03 -.609E-04 -.343E-04
0.104E+03 -.949E+02 -.139E+03 -.103E+03 0.963E+02 0.142E+03 -.616E+00 -.166E+01 -.346E+01 0.696E-05 -.464E-03 0.374E-03
-.513E+02 -.161E+03 0.690E+02 0.564E+02 0.162E+03 -.717E+02 -.562E+01 -.159E+01 0.248E+01 0.279E-03 0.773E-04 -.108E-03
0.756E+01 0.413E+02 -.304E+02 -.744E+01 -.438E+02 0.323E+02 -.865E-01 0.248E+01 -.199E+01 -.114E-05 -.692E-04 0.385E-04
0.426E+02 0.201E+02 0.304E+02 -.449E+02 -.204E+02 -.326E+02 0.225E+01 0.254E+00 0.224E+01 -.245E-04 -.299E-04 -.190E-04
-.296E+02 0.182E+02 0.438E+02 0.307E+02 -.191E+02 -.465E+02 -.112E+01 0.676E+00 0.286E+01 0.324E-04 -.413E-04 -.812E-04
-.435E+02 0.130E+02 -.285E+02 0.454E+02 -.134E+02 0.305E+02 -.199E+01 0.315E+00 -.231E+01 0.440E-04 -.110E-04 0.457E-04
0.468E+02 -.148E+02 -.230E+02 -.498E+02 0.154E+02 0.235E+02 0.299E+01 -.402E+00 -.957E+00 -.230E-04 -.110E-04 0.730E-04
-.149E+02 -.272E+02 -.475E+02 0.170E+02 0.287E+02 0.499E+02 -.198E+01 -.151E+01 -.204E+01 0.106E-04 0.334E-04 0.740E-04
-.126E+02 -.359E+02 -.905E+00 0.162E+02 0.390E+02 0.104E+01 -.402E+01 -.273E+01 -.116E+00 0.228E-04 0.676E-04 0.745E-05
-.137E+01 -.255E+02 0.497E+02 0.862E+00 0.265E+02 -.524E+02 0.211E+00 -.903E+00 0.301E+01 0.342E-04 0.698E-04 -.683E-04
-.359E+02 -.375E+02 -.157E+02 0.377E+02 0.395E+02 0.175E+02 -.213E+01 -.182E+01 -.152E+01 -.692E-05 0.656E-04 -.375E-05
0.295E+02 -.252E+02 0.106E+01 -.334E+02 0.233E+02 -.109E+01 0.424E+01 0.258E+01 -.269E-01 0.225E-04 0.781E-04 0.183E-04
-----------------------------------------------------------------------------------------------
-.220E+01 -.110E+02 -.111E+02 -.711E-14 0.497E-13 0.315E-13 0.221E+01 0.110E+02 0.111E+02 0.397E-03 -.291E-03 0.678E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72830 2.31610 4.83528 -0.169619 -0.346158 0.236765
5.70027 4.72826 4.41767 0.191266 0.224801 -0.029271
3.04929 3.54693 6.62276 0.041185 -0.119942 0.080901
3.31992 5.72424 5.09928 0.523146 0.065796 -0.135669
3.31581 2.22076 5.68609 0.217235 0.000388 -0.196891
6.09188 3.16271 4.51160 0.132608 -0.109715 0.062142
2.82452 5.17414 6.58956 0.442187 -0.195429 -0.235110
4.85528 6.11946 4.46394 -0.539650 -0.639961 -0.175928
3.35985 1.05670 6.61319 0.035320 0.022262 -0.069390
2.25181 2.10008 4.65643 -0.119042 -0.036360 0.053289
6.63146 2.80646 3.16306 -0.014266 -0.242573 0.230438
7.07635 2.99254 5.63949 -0.119542 -0.081334 -0.282122
1.40355 5.39366 6.99563 0.061349 0.202861 -0.438494
3.72944 5.85497 7.53702 0.098707 -0.015355 0.361963
3.94994 8.18270 5.11789 -0.450535 0.311668 0.017985
4.71841 6.57193 3.04392 -0.298311 0.104248 0.289752
5.79158 7.00268 5.20517 -0.357716 0.188250 0.287586
3.30320 7.77084 5.11261 0.325678 0.666552 -0.057944
-----------------------------------------------------------------------------------
total drift: 0.006039 -0.045420 -0.013418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6994949790 eV
energy without entropy= -90.7133613936 energy(sigma->0) = -90.70411712
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.215
2 1.232 3.003 0.004 4.239
3 1.236 2.973 0.005 4.215
4 1.241 2.939 0.005 4.186
5 0.671 0.950 0.302 1.923
6 0.671 0.960 0.320 1.951
7 0.673 0.954 0.298 1.926
8 0.672 0.930 0.289 1.891
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.159
16 0.151 0.001 0.000 0.151
17 0.152 0.001 0.000 0.153
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.15 15.69 1.23 26.08
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): 159.558
User time (sec): 158.798
System time (sec): 0.760
Elapsed time (sec): 159.732
Maximum memory used (kb): 896260.
Average memory used (kb): N/A
Minor page faults: 142513
Major page faults: 0
Voluntary context switches: 3504