iterations/neb0_image06_iter169_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 04:22:20
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 0.474 0.227 0.486- 6 1.64 5 1.64
2 0.568 0.472 0.446- 6 1.62 8 1.62
3 0.305 0.355 0.661- 7 1.64 5 1.65
4 0.331 0.576 0.508- 7 1.66 8 1.70
5 0.332 0.221 0.567- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.608 0.315 0.453- 11 1.50 12 1.50 2 1.62 1 1.64
7 0.285 0.518 0.657- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.485 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.106 0.660- 5 1.48
10 0.225 0.206 0.465- 5 1.48
11 0.663 0.282 0.318- 6 1.50
12 0.708 0.296 0.563- 6 1.50
13 0.143 0.542 0.697- 7 1.50
14 0.375 0.583 0.757- 7 1.49
15 0.393 0.818 0.516- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.704 0.519- 8 1.51
18 0.327 0.780 0.509- 15 0.76
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)
0.474422660 0.227197460 0.486123250
0.567829620 0.472088120 0.446474370
0.304697100 0.354927720 0.660660110
0.331310330 0.575804930 0.508039510
0.331568540 0.221496480 0.567302690
0.608255010 0.315417650 0.452944140
0.285433620 0.517987610 0.656902730
0.485393810 0.612011690 0.444800750
0.338046260 0.106467360 0.659634740
0.224970400 0.206393300 0.465041620
0.662674630 0.282240560 0.317540300
0.708069760 0.295516980 0.562764750
0.142682660 0.542128050 0.697318480
0.374569310 0.583319010 0.757179110
0.392824590 0.818453970 0.515572320
0.470704320 0.657113500 0.303996680
0.579341310 0.703628480 0.519437020
0.327292010 0.780324980 0.509325470
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)
0.47442266 0.22719746 0.48612325
0.56782962 0.47208812 0.44647437
0.30469710 0.35492772 0.66066011
0.33131033 0.57580493 0.50803951
0.33156854 0.22149648 0.56730269
0.60825501 0.31541765 0.45294414
0.28543362 0.51798761 0.65690273
0.48539381 0.61201169 0.44480075
0.33804626 0.10646736 0.65963474
0.22497040 0.20639330 0.46504162
0.66267463 0.28224056 0.31754030
0.70806976 0.29551698 0.56276475
0.14268266 0.54212805 0.69731848
0.37456931 0.58331901 0.75717911
0.39282459 0.81845397 0.51557232
0.47070432 0.65711350 0.30399668
0.57934131 0.70362848 0.51943702
0.32729201 0.78032498 0.50932547
position of ions in cartesian coordinates (Angst):
4.74422660 2.27197460 4.86123250
5.67829620 4.72088120 4.46474370
3.04697100 3.54927720 6.60660110
3.31310330 5.75804930 5.08039510
3.31568540 2.21496480 5.67302690
6.08255010 3.15417650 4.52944140
2.85433620 5.17987610 6.56902730
4.85393810 6.12011690 4.44800750
3.38046260 1.06467360 6.59634740
2.24970400 2.06393300 4.65041620
6.62674630 2.82240560 3.17540300
7.08069760 2.95516980 5.62764750
1.42682660 5.42128050 6.97318480
3.74569310 5.83319010 7.57179110
3.92824590 8.18453970 5.15572320
4.70704320 6.57113500 3.03996680
5.79341310 7.03628480 5.19437020
3.27292010 7.80324980 5.09325470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
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 : 640
total energy-change (2. order) : 0.3710181E+03 (-0.1434494E+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 = 1140.92461296
-Hartree energ DENC = -2932.19004246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41746862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01942163
eigenvalues EBANDS = -270.83934672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01808876 eV
energy without entropy = 371.03751039 energy(sigma->0) = 371.02456264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3675855E+03 (-0.3558547E+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 = 1140.92461296
-Hartree energ DENC = -2932.19004246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41746862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00475899
eigenvalues EBANDS = -638.44900918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43260691 eV
energy without entropy = 3.42784793 energy(sigma->0) = 3.43102058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9940872E+02 (-0.9907391E+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 = 1140.92461296
-Hartree energ DENC = -2932.19004246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41746862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01739252
eigenvalues EBANDS = -737.87036027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97611064 eV
energy without entropy = -95.99350316 energy(sigma->0) = -95.98190815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4543726E+01 (-0.4531764E+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 = 1140.92461296
-Hartree energ DENC = -2932.19004246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41746862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486511
eigenvalues EBANDS = -742.42155924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51983701 eV
energy without entropy = -100.54470213 energy(sigma->0) = -100.52812538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9003320E-01 (-0.8998408E-01)
number of electron 49.9999886 magnetization
augmentation part 2.6968158 magnetization
Broyden mixing:
rms(total) = 0.22588E+01 rms(broyden)= 0.22579E+01
rms(prec ) = 0.27596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -2932.19004246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41746862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02459007
eigenvalues EBANDS = -742.51131739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60987022 eV
energy without entropy = -100.63446028 energy(sigma->0) = -100.61806691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8569283E+01 (-0.3068946E+01)
number of electron 49.9999902 magnetization
augmentation part 2.1314607 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3033.87335076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14144071
PAW double counting = 3141.93418506 -3080.30888768
entropy T*S EENTRO = 0.02485243
eigenvalues EBANDS = -637.51859102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.04058710 eV
energy without entropy = -92.06543954 energy(sigma->0) = -92.04887125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8228155E+00 (-0.1732225E+00)
number of electron 49.9999904 magnetization
augmentation part 2.0413601 magnetization
Broyden mixing:
rms(total) = 0.48008E+00 rms(broyden)= 0.48002E+00
rms(prec ) = 0.58477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1230 1.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3060.69739508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26661331
PAW double counting = 4838.85160643 -4777.35023179
entropy T*S EENTRO = 0.02182793
eigenvalues EBANDS = -611.86995659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21777163 eV
energy without entropy = -91.23959957 energy(sigma->0) = -91.22504761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3743275E+00 (-0.5374039E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0626534 magnetization
Broyden mixing:
rms(total) = 0.16783E+00 rms(broyden)= 0.16782E+00
rms(prec ) = 0.22875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1889 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3076.12763275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50201757
PAW double counting = 5569.52936453 -5508.03004116
entropy T*S EENTRO = 0.01845193
eigenvalues EBANDS = -597.29536839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84344413 eV
energy without entropy = -90.86189605 energy(sigma->0) = -90.84959477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8975876E-01 (-0.1307172E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0639439 magnetization
Broyden mixing:
rms(total) = 0.42182E-01 rms(broyden)= 0.42157E-01
rms(prec ) = 0.86666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.3790 1.0911 1.0911 1.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3092.50900373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51828746
PAW double counting = 5871.09800118 -5809.65479959
entropy T*S EENTRO = 0.01695138
eigenvalues EBANDS = -581.78288620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75368536 eV
energy without entropy = -90.77063674 energy(sigma->0) = -90.75933582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9926264E-02 (-0.3561302E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0555200 magnetization
Broyden mixing:
rms(total) = 0.28066E-01 rms(broyden)= 0.28056E-01
rms(prec ) = 0.53889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
2.5022 2.5022 0.9520 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3101.46621960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86755922
PAW double counting = 5884.79876724 -5823.36648484
entropy T*S EENTRO = 0.01668386
eigenvalues EBANDS = -573.15382912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74375910 eV
energy without entropy = -90.76044296 energy(sigma->0) = -90.74932038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4030053E-02 (-0.9096797E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0608110 magnetization
Broyden mixing:
rms(total) = 0.14058E-01 rms(broyden)= 0.14050E-01
rms(prec ) = 0.30025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.6591 2.1598 1.3901 0.9793 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3104.25934839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84157994
PAW double counting = 5807.68678356 -5746.21289180
entropy T*S EENTRO = 0.01652220
eigenvalues EBANDS = -570.38019880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74778915 eV
energy without entropy = -90.76431134 energy(sigma->0) = -90.75329655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2602963E-02 (-0.1851223E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0594255 magnetization
Broyden mixing:
rms(total) = 0.84170E-02 rms(broyden)= 0.84159E-02
rms(prec ) = 0.19614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
3.5578 2.5270 2.0475 1.1289 1.1289 0.9922 0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3106.71938911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92763607
PAW double counting = 5825.82191387 -5764.34909697
entropy T*S EENTRO = 0.01621442
eigenvalues EBANDS = -568.00743454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75039211 eV
energy without entropy = -90.76660653 energy(sigma->0) = -90.75579692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4194206E-02 (-0.1988888E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0598829 magnetization
Broyden mixing:
rms(total) = 0.67549E-02 rms(broyden)= 0.67526E-02
rms(prec ) = 0.11386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6765
3.5529 2.4604 2.1341 0.9301 1.1015 1.1015 1.0656 1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3108.60571944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93578431
PAW double counting = 5817.17798914 -5755.69606452
entropy T*S EENTRO = 0.01599681
eigenvalues EBANDS = -566.14233677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75458632 eV
energy without entropy = -90.77058312 energy(sigma->0) = -90.75991859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2555914E-02 (-0.8368653E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0591494 magnetization
Broyden mixing:
rms(total) = 0.34301E-02 rms(broyden)= 0.34271E-02
rms(prec ) = 0.69031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8421
5.0980 2.6277 2.2885 1.1195 1.1195 1.2905 0.8873 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.11382967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94519243
PAW double counting = 5822.37214083 -5760.89347190
entropy T*S EENTRO = 0.01624286
eigenvalues EBANDS = -565.64318094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75714223 eV
energy without entropy = -90.77338509 energy(sigma->0) = -90.76255652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2439856E-02 (-0.4281744E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0585692 magnetization
Broyden mixing:
rms(total) = 0.42059E-02 rms(broyden)= 0.42048E-02
rms(prec ) = 0.59926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
5.7595 2.7293 2.3133 1.7373 1.1049 1.1049 0.9315 0.9315 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.56107064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94936373
PAW double counting = 5826.37596998 -5764.89930875
entropy T*S EENTRO = 0.01626797
eigenvalues EBANDS = -565.20056852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75958209 eV
energy without entropy = -90.77585005 energy(sigma->0) = -90.76500474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1140492E-02 (-0.2339877E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0585610 magnetization
Broyden mixing:
rms(total) = 0.19050E-02 rms(broyden)= 0.19037E-02
rms(prec ) = 0.29826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9870
6.7680 3.1466 2.5694 1.9749 1.0303 1.0303 1.1604 1.1604 1.1586 0.8854
0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.57917194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94515023
PAW double counting = 5825.66687452 -5764.18998653
entropy T*S EENTRO = 0.01616060
eigenvalues EBANDS = -565.17951360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76072258 eV
energy without entropy = -90.77688318 energy(sigma->0) = -90.76610944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9506681E-03 (-0.1857637E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0592632 magnetization
Broyden mixing:
rms(total) = 0.15676E-02 rms(broyden)= 0.15664E-02
rms(prec ) = 0.20558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
7.0781 3.4812 2.5050 2.1830 1.4037 1.1479 1.1479 0.9194 1.0174 1.0174
0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.46822780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93698293
PAW double counting = 5823.55942176 -5762.08080228
entropy T*S EENTRO = 0.01613725
eigenvalues EBANDS = -565.28494925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76167325 eV
energy without entropy = -90.77781050 energy(sigma->0) = -90.76705233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2407852E-03 (-0.1968166E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0591788 magnetization
Broyden mixing:
rms(total) = 0.91473E-03 rms(broyden)= 0.91466E-03
rms(prec ) = 0.11915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0755
7.5656 4.1374 2.7280 2.4421 1.7940 1.0493 1.0493 1.1462 1.1462 1.0429
1.0429 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.46742884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93675844
PAW double counting = 5822.93639572 -5761.45792961
entropy T*S EENTRO = 0.01615857
eigenvalues EBANDS = -565.28563246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76191403 eV
energy without entropy = -90.77807261 energy(sigma->0) = -90.76730022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1504126E-03 (-0.3779827E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0589340 magnetization
Broyden mixing:
rms(total) = 0.46675E-03 rms(broyden)= 0.46599E-03
rms(prec ) = 0.62001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.5485 4.1554 2.7032 2.4501 1.7994 1.0484 1.0484 1.1413 1.1413 1.0370
1.0370 0.9167 0.9167 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.45710805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93698324
PAW double counting = 5823.39277521 -5761.91431831
entropy T*S EENTRO = 0.01618799
eigenvalues EBANDS = -565.29634867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76206444 eV
energy without entropy = -90.77825243 energy(sigma->0) = -90.76746044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4807183E-05 (-0.2157046E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0589340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.92461296
-Hartree energ DENC = -3109.45147124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93670056
PAW double counting = 5823.34598617 -5761.86745940
entropy T*S EENTRO = 0.01618346
eigenvalues EBANDS = -565.30177296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76206925 eV
energy without entropy = -90.77825272 energy(sigma->0) = -90.76746374
--------------------------------------------------------------------------------------------------------
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 -79.6561 2 -79.6461 3 -79.6760 4 -79.6322 5 -93.0991
6 -93.0755 7 -93.1795 8 -93.3019 9 -39.6372 10 -39.6482
11 -39.5941 12 -39.5975 13 -39.7256 14 -39.6009 15 -40.6464
16 -39.8089 17 -39.6795 18 -40.8021
E-fermi : -5.6769 XC(G=0): -2.5586 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2951 2.00000
2 -23.7712 2.00000
3 -23.7014 2.00000
4 -23.1638 2.00000
5 -14.2640 2.00000
6 -13.1796 2.00000
7 -12.8504 2.00000
8 -11.0890 2.00000
9 -10.6757 2.00000
10 -9.7329 2.00000
11 -9.5701 2.00000
12 -9.2871 2.00000
13 -9.1741 2.00000
14 -8.8480 2.00000
15 -8.6412 2.00000
16 -8.4016 2.00000
17 -8.1807 2.00000
18 -7.5282 2.00000
19 -7.4441 2.00000
20 -7.1489 2.00000
21 -7.0504 2.00000
22 -6.5012 2.00000
23 -6.2179 2.00088
24 -6.0846 2.01409
25 -5.8336 1.97146
26 0.1485 0.00000
27 0.2256 0.00000
28 0.4174 0.00000
29 0.6526 0.00000
30 0.8630 0.00000
31 1.3671 0.00000
32 1.4309 0.00000
33 1.4678 0.00000
34 1.5669 0.00000
35 1.5926 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2955 2.00000
2 -23.7717 2.00000
3 -23.7019 2.00000
4 -23.1643 2.00000
5 -14.2642 2.00000
6 -13.1799 2.00000
7 -12.8508 2.00000
8 -11.0895 2.00000
9 -10.6755 2.00000
10 -9.7312 2.00000
11 -9.5712 2.00000
12 -9.2901 2.00000
13 -9.1748 2.00000
14 -8.8482 2.00000
15 -8.6407 2.00000
16 -8.4023 2.00000
17 -8.1807 2.00000
18 -7.5292 2.00000
19 -7.4454 2.00000
20 -7.1496 2.00000
21 -7.0515 2.00000
22 -6.5024 2.00000
23 -6.2185 2.00087
24 -6.0834 2.01436
25 -5.8380 1.98298
26 0.1993 0.00000
27 0.3435 0.00000
28 0.4094 0.00000
29 0.7007 0.00000
30 0.8038 0.00000
31 1.1385 0.00000
32 1.4104 0.00000
33 1.4846 0.00000
34 1.5745 0.00000
35 1.7187 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2956 2.00000
2 -23.7717 2.00000
3 -23.7019 2.00000
4 -23.1642 2.00000
5 -14.2626 2.00000
6 -13.1812 2.00000
7 -12.8553 2.00000
8 -11.0783 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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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
13.675 -16.755 -0.039 -0.022 0.002 0.049 0.028 -0.003
-16.755 20.559 0.050 0.028 -0.003 -0.063 -0.036 0.004
-0.039 0.050 -10.241 0.009 -0.042 12.649 -0.012 0.056
-0.022 0.028 0.009 -10.238 0.056 -0.012 12.645 -0.075
0.002 -0.003 -0.042 0.056 -10.345 0.056 -0.075 12.787
0.049 -0.063 12.649 -0.012 0.056 -15.543 0.016 -0.075
0.028 -0.036 -0.012 12.645 -0.075 0.016 -15.536 0.101
-0.003 0.004 0.056 -0.075 12.787 -0.075 0.101 -15.728
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.140 0.077 -0.010 0.057 0.031 -0.004
0.577 0.141 0.127 0.072 -0.009 0.026 0.015 -0.002
0.140 0.127 2.277 -0.030 0.091 0.282 -0.014 0.058
0.077 0.072 -0.030 2.277 -0.104 -0.014 0.279 -0.076
-0.010 -0.009 0.091 -0.104 2.479 0.058 -0.076 0.423
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0.031 0.015 -0.014 0.279 -0.076 -0.005 0.040 -0.021
-0.004 -0.002 0.058 -0.076 0.423 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 317.75237 1285.29534 -462.12522 -89.29284 -87.80421 -646.45502
Hartree 975.90607 1720.11717 413.42537 -63.79062 -63.11798 -428.01032
E(xc) -204.35473 -203.87052 -205.03767 -0.05999 0.01733 -0.50924
Local -1866.36264 -3563.81635 -545.85144 152.62707 149.99983 1056.62213
n-local 14.46714 13.74066 15.51712 0.53931 -0.77942 -0.09643
augment 7.37552 7.08711 8.02685 -0.02618 0.09554 0.64845
Kinetic 742.48843 735.24868 764.09084 -1.78912 1.56489 18.93860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1947763 1.3351333 -4.4211069 -1.7923768 -0.0240117 1.1381682
in kB -8.3229528 2.1391203 -7.0833973 -2.8717054 -0.0384710 1.8235472
external PRESSURE = -4.4224099 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.192E+03 0.712E+02 0.444E+02 -.208E+03 -.804E+02 -.103E+01 0.159E+02 0.913E+01 -.860E-03 -.230E-03 0.567E-03
-.169E+03 -.604E+02 0.754E+02 0.178E+03 0.642E+02 -.765E+02 -.842E+01 -.381E+01 0.105E+01 0.922E-03 -.188E-03 -.225E-03
0.999E+02 0.688E+02 -.186E+03 -.102E+03 -.753E+02 0.205E+03 0.177E+01 0.627E+01 -.189E+02 0.225E-03 -.473E-03 0.127E-02
0.148E+03 -.119E+03 0.813E+02 -.165E+03 0.123E+03 -.986E+02 0.176E+02 -.379E+01 0.172E+02 -.182E-02 -.115E-02 -.304E-03
0.106E+03 0.147E+03 -.105E+02 -.108E+03 -.150E+03 0.104E+02 0.222E+01 0.332E+01 0.219E+00 -.144E-02 0.111E-02 0.179E-02
-.177E+03 0.825E+02 0.462E+02 0.179E+03 -.825E+02 -.466E+02 -.212E+01 -.190E+00 0.334E+00 0.710E-03 0.253E-02 -.397E-03
0.985E+02 -.937E+02 -.139E+03 -.983E+02 0.952E+02 0.142E+03 -.177E+00 -.143E+01 -.316E+01 0.183E-04 -.146E-02 0.147E-03
-.549E+02 -.160E+03 0.739E+02 0.593E+02 0.161E+03 -.764E+02 -.473E+01 -.122E+01 0.284E+01 0.936E-03 -.121E-02 -.118E-03
0.752E+01 0.416E+02 -.310E+02 -.742E+01 -.443E+02 0.331E+02 -.160E+00 0.253E+01 -.204E+01 -.819E-04 -.229E-03 0.218E-03
0.423E+02 0.202E+02 0.302E+02 -.447E+02 -.205E+02 -.324E+02 0.227E+01 0.340E+00 0.221E+01 -.144E-03 0.770E-05 -.193E-04
-.297E+02 0.173E+02 0.441E+02 0.308E+02 -.182E+02 -.467E+02 -.114E+01 0.630E+00 0.285E+01 0.176E-03 0.328E-04 -.333E-03
-.441E+02 0.135E+02 -.278E+02 0.461E+02 -.139E+02 0.300E+02 -.207E+01 0.403E+00 -.230E+01 0.206E-03 0.119E-03 0.221E-03
0.468E+02 -.152E+02 -.230E+02 -.495E+02 0.158E+02 0.234E+02 0.293E+01 -.441E+00 -.929E+00 -.190E-03 -.203E-04 0.183E-03
-.146E+02 -.261E+02 -.477E+02 0.165E+02 0.274E+02 0.498E+02 -.185E+01 -.139E+01 -.212E+01 0.105E-03 0.144E-03 0.214E-03
-.131E+02 -.352E+02 -.297E+01 0.170E+02 0.382E+02 0.346E+01 -.419E+01 -.258E+01 -.491E+00 0.165E-03 0.278E-03 0.985E-04
-.152E+01 -.251E+02 0.499E+02 0.102E+01 0.262E+02 -.529E+02 0.259E+00 -.951E+00 0.306E+01 0.831E-04 0.122E-03 -.365E-03
-.355E+02 -.371E+02 -.149E+02 0.370E+02 0.388E+02 0.164E+02 -.201E+01 -.179E+01 -.145E+01 0.150E-03 0.155E-03 0.123E-03
0.302E+02 -.251E+02 0.284E+01 -.344E+02 0.232E+02 -.321E+01 0.438E+01 0.247E+01 0.349E+00 -.157E-03 0.576E-04 0.778E-04
-----------------------------------------------------------------------------------------------
-.357E+01 -.143E+02 -.786E+01 0.355E-13 -.888E-13 0.497E-13 0.357E+01 0.142E+02 0.787E+01 -.998E-03 -.407E-03 0.315E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74423 2.27197 4.86123 -0.036060 -0.128314 -0.003717
5.67830 4.72088 4.46474 0.254613 0.064912 -0.043359
3.04697 3.54928 6.60660 0.130506 -0.234295 -0.158516
3.31310 5.75805 5.08040 0.586097 -0.092927 -0.039509
3.31569 2.21496 5.67303 0.082064 0.042176 0.052539
6.08255 3.15418 4.52944 0.201165 -0.132579 -0.101371
2.85434 5.17988 6.56903 0.080384 0.004120 0.159104
4.85394 6.12012 4.44801 -0.353244 -0.252772 0.271090
3.38046 1.06467 6.59635 -0.056781 -0.135533 0.104602
2.24970 2.06393 4.65042 -0.098339 0.038107 0.006360
6.62675 2.82241 3.17540 -0.064062 -0.220685 0.206730
7.08070 2.95517 5.62765 -0.050103 -0.020583 -0.148383
1.42683 5.42128 6.97318 0.198801 0.162406 -0.462462
3.74569 5.83319 7.57179 0.034496 -0.114259 0.043054
3.92825 8.18454 5.15572 -0.306886 0.433727 -0.002627
4.70704 6.57114 3.03997 -0.241918 0.073904 0.089454
5.79341 7.03628 5.19437 -0.564374 -0.069276 0.053799
3.27292 7.80325 5.09325 0.203642 0.581870 -0.026789
-----------------------------------------------------------------------------------
total drift: -0.004010 -0.019136 0.010208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7620692519 eV
energy without entropy= -90.7782527156 energy(sigma->0) = -90.76746374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.232 3.003 0.004 4.239
3 1.237 2.970 0.005 4.212
4 1.242 2.939 0.006 4.187
5 0.673 0.955 0.305 1.932
6 0.671 0.962 0.319 1.952
7 0.672 0.951 0.297 1.920
8 0.672 0.931 0.291 1.893
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 151.268
User time (sec): 150.540
System time (sec): 0.728
Elapsed time (sec): 151.413
Maximum memory used (kb): 883332.
Average memory used (kb): N/A
Minor page faults: 156381
Major page faults: 0
Voluntary context switches: 2095