iterations/neb0_image04_iter126_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 02:21:28
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 0.467 0.238 0.489- 5 1.64 6 1.64
2 0.525 0.488 0.406- 6 1.63 8 1.66
3 0.317 0.355 0.680- 7 1.64 5 1.65
4 0.337 0.603 0.576- 18 0.97 7 1.65
5 0.328 0.228 0.576- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.341 0.441- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.277 0.512 0.701- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.532 0.654 0.402- 16 1.49 17 1.49 15 1.50 2 1.66
9 0.331 0.103 0.655- 5 1.49
10 0.210 0.230 0.484- 5 1.49
11 0.645 0.280 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.50
13 0.129 0.528 0.700- 7 1.48
14 0.341 0.558 0.826- 7 1.48
15 0.407 0.736 0.397- 8 1.50
16 0.594 0.685 0.270- 8 1.49
17 0.615 0.703 0.516- 8 1.49
18 0.285 0.677 0.541- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466507430 0.238458000 0.489104090
0.524553250 0.487880630 0.406299150
0.316870660 0.354914990 0.680375160
0.336815440 0.602539800 0.576229730
0.327787430 0.228230820 0.575519140
0.585708690 0.340745970 0.440885290
0.276729900 0.512313500 0.701030180
0.532228360 0.654058390 0.401912060
0.331049000 0.102990910 0.655419560
0.209883170 0.230432270 0.484013810
0.644972410 0.279666740 0.318715390
0.685880520 0.353738800 0.551134650
0.129318630 0.528184940 0.699930300
0.340610780 0.557912650 0.826495370
0.407118630 0.735831820 0.396576620
0.594097760 0.685088520 0.269798750
0.614983610 0.702699320 0.516319680
0.284970410 0.676829860 0.541299070
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)
0.46650743 0.23845800 0.48910409
0.52455325 0.48788063 0.40629915
0.31687066 0.35491499 0.68037516
0.33681544 0.60253980 0.57622973
0.32778743 0.22823082 0.57551914
0.58570869 0.34074597 0.44088529
0.27672990 0.51231350 0.70103018
0.53222836 0.65405839 0.40191206
0.33104900 0.10299091 0.65541956
0.20988317 0.23043227 0.48401381
0.64497241 0.27966674 0.31871539
0.68588052 0.35373880 0.55113465
0.12931863 0.52818494 0.69993030
0.34061078 0.55791265 0.82649537
0.40711863 0.73583182 0.39657662
0.59409776 0.68508852 0.26979875
0.61498361 0.70269932 0.51631968
0.28497041 0.67682986 0.54129907
position of ions in cartesian coordinates (Angst):
4.66507430 2.38458000 4.89104090
5.24553250 4.87880630 4.06299150
3.16870660 3.54914990 6.80375160
3.36815440 6.02539800 5.76229730
3.27787430 2.28230820 5.75519140
5.85708690 3.40745970 4.40885290
2.76729900 5.12313500 7.01030180
5.32228360 6.54058390 4.01912060
3.31049000 1.02990910 6.55419560
2.09883170 2.30432270 4.84013810
6.44972410 2.79666740 3.18715390
6.85880520 3.53738800 5.51134650
1.29318630 5.28184940 6.99930300
3.40610780 5.57912650 8.26495370
4.07118630 7.35831820 3.96576620
5.94097760 6.85088520 2.69798750
6.14983610 7.02699320 5.16319680
2.84970410 6.76829860 5.41299070
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3697815E+03 (-0.1431350E+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 = 1031.83557837
-Hartree energ DENC = -2824.94064078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16032187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00026023
eigenvalues EBANDS = -269.99831035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.78150688 eV
energy without entropy = 369.78176710 energy(sigma->0) = 369.78159362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3651215E+03 (-0.3519239E+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 = 1031.83557837
-Hartree energ DENC = -2824.94064078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16032187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00293521
eigenvalues EBANDS = -635.12301269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65999997 eV
energy without entropy = 4.65706476 energy(sigma->0) = 4.65902157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1000880E+03 (-0.9975444E+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 = 1031.83557837
-Hartree energ DENC = -2824.94064078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16032187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02468340
eigenvalues EBANDS = -735.23279202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42803117 eV
energy without entropy = -95.45271457 energy(sigma->0) = -95.43625897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4483075E+01 (-0.4471784E+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 = 1031.83557837
-Hartree energ DENC = -2824.94064078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16032187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03591942
eigenvalues EBANDS = -739.72710288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91110602 eV
energy without entropy = -99.94702543 energy(sigma->0) = -99.92307915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8752496E-01 (-0.8748570E-01)
number of electron 49.9999918 magnetization
augmentation part 2.6720232 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22203E+01
rms(prec ) = 0.27301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2824.94064078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16032187
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03516382
eigenvalues EBANDS = -739.81387224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99863098 eV
energy without entropy = -100.03379479 energy(sigma->0) = -100.01035225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8542836E+01 (-0.3010022E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1175056 magnetization
Broyden mixing:
rms(total) = 0.11597E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.12964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2927.58677755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81760862
PAW double counting = 3104.27569466 -3042.68278127
entropy T*S EENTRO = 0.02599084
eigenvalues EBANDS = -633.77626034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45579547 eV
energy without entropy = -91.48178631 energy(sigma->0) = -91.46445908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8555974E+00 (-0.1763769E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0302762 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47924E+00
rms(prec ) = 0.58828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.1309 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2954.75304585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93470550
PAW double counting = 4728.79146962 -4667.32315658
entropy T*S EENTRO = 0.02568314
eigenvalues EBANDS = -607.74658345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60019807 eV
energy without entropy = -90.62588120 energy(sigma->0) = -90.60875911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3987498E+00 (-0.5569138E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0513900 magnetization
Broyden mixing:
rms(total) = 0.16404E+00 rms(broyden)= 0.16403E+00
rms(prec ) = 0.22919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1851 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2970.56204175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19119527
PAW double counting = 5449.01659849 -5387.55662510
entropy T*S EENTRO = 0.02482448
eigenvalues EBANDS = -592.78612918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20144822 eV
energy without entropy = -90.22627270 energy(sigma->0) = -90.20972305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9425090E-01 (-0.1318404E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0550648 magnetization
Broyden mixing:
rms(total) = 0.44079E-01 rms(broyden)= 0.44056E-01
rms(prec ) = 0.91895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.3951 1.1104 1.1104 1.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2986.75845396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19128381
PAW double counting = 5734.65015777 -5673.24157575
entropy T*S EENTRO = 0.02037207
eigenvalues EBANDS = -577.43971083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10719732 eV
energy without entropy = -90.12756939 energy(sigma->0) = -90.11398801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9588149E-02 (-0.5716117E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0437511 magnetization
Broyden mixing:
rms(total) = 0.35180E-01 rms(broyden)= 0.35162E-01
rms(prec ) = 0.61234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
2.2995 2.2995 0.9475 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2996.12579618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57493212
PAW double counting = 5769.52484999 -5708.13041666
entropy T*S EENTRO = 0.01549802
eigenvalues EBANDS = -568.42740604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09760918 eV
energy without entropy = -90.11310719 energy(sigma->0) = -90.10277518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4153393E-02 (-0.1652899E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0510520 magnetization
Broyden mixing:
rms(total) = 0.15902E-01 rms(broyden)= 0.15893E-01
rms(prec ) = 0.35929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.5940 2.2576 0.9643 1.1715 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -2996.95051371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47392378
PAW double counting = 5692.65976095 -5631.21700398
entropy T*S EENTRO = 0.01436915
eigenvalues EBANDS = -567.55302833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10176257 eV
energy without entropy = -90.11613172 energy(sigma->0) = -90.10655229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8415766E-03 (-0.4600152E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0507923 magnetization
Broyden mixing:
rms(total) = 0.13685E-01 rms(broyden)= 0.13682E-01
rms(prec ) = 0.25665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
2.8623 2.6229 0.9363 1.2185 1.2185 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3000.04434154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58733366
PAW double counting = 5708.25534001 -5646.81111824
entropy T*S EENTRO = 0.01348324
eigenvalues EBANDS = -564.57403083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10260415 eV
energy without entropy = -90.11608738 energy(sigma->0) = -90.10709856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.3818967E-02 (-0.4767927E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0474918 magnetization
Broyden mixing:
rms(total) = 0.88161E-02 rms(broyden)= 0.88111E-02
rms(prec ) = 0.15704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
3.6640 2.4213 2.4213 0.9466 1.1331 1.1331 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3001.80056384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61109229
PAW double counting = 5705.37933423 -5643.93326670
entropy T*S EENTRO = 0.01273283
eigenvalues EBANDS = -562.84648149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10642311 eV
energy without entropy = -90.11915594 energy(sigma->0) = -90.11066739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3170870E-02 (-0.1308172E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0471836 magnetization
Broyden mixing:
rms(total) = 0.66641E-02 rms(broyden)= 0.66626E-02
rms(prec ) = 0.10235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
4.4097 2.4585 2.4585 1.1766 1.1766 1.0511 0.9003 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3002.85867801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63745593
PAW double counting = 5714.22409726 -5652.77574919
entropy T*S EENTRO = 0.01260108
eigenvalues EBANDS = -561.82005062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10959398 eV
energy without entropy = -90.12219506 energy(sigma->0) = -90.11379434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2359575E-02 (-0.5994010E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0477169 magnetization
Broyden mixing:
rms(total) = 0.29322E-02 rms(broyden)= 0.29302E-02
rms(prec ) = 0.52853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7805
5.2104 2.7338 2.2576 1.2412 0.9227 1.0469 1.1531 1.1531 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.09454028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63267898
PAW double counting = 5708.26641075 -5646.81810649
entropy T*S EENTRO = 0.01262215
eigenvalues EBANDS = -561.58174823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11195356 eV
energy without entropy = -90.12457571 energy(sigma->0) = -90.11616094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1486641E-02 (-0.2380377E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0484738 magnetization
Broyden mixing:
rms(total) = 0.24230E-02 rms(broyden)= 0.24217E-02
rms(prec ) = 0.38815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9193
6.2022 3.0737 2.4513 1.9580 1.0346 1.0346 1.1791 1.1791 1.1343 0.9326
0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3002.99291314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61847115
PAW double counting = 5705.76783793 -5644.31752306
entropy T*S EENTRO = 0.01264427
eigenvalues EBANDS = -561.67268691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11344020 eV
energy without entropy = -90.12608447 energy(sigma->0) = -90.11765495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1184149E-02 (-0.1257192E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0486759 magnetization
Broyden mixing:
rms(total) = 0.18927E-02 rms(broyden)= 0.18925E-02
rms(prec ) = 0.25645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
6.5168 3.2486 2.4225 2.2467 1.0560 1.0560 1.2696 1.1352 1.1352 0.9086
0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.04687492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61702261
PAW double counting = 5706.82110353 -5645.37134801
entropy T*S EENTRO = 0.01264216
eigenvalues EBANDS = -561.61789928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11462435 eV
energy without entropy = -90.12726651 energy(sigma->0) = -90.11883840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3754796E-03 (-0.6130612E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0483271 magnetization
Broyden mixing:
rms(total) = 0.55531E-03 rms(broyden)= 0.55423E-03
rms(prec ) = 0.91118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
7.3053 3.9456 2.6856 2.3595 1.6621 1.0569 1.0569 1.1523 1.1523 1.0974
0.9260 0.9582 0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.04958724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61693094
PAW double counting = 5708.44388325 -5646.99474068
entropy T*S EENTRO = 0.01262754
eigenvalues EBANDS = -561.61484320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11499983 eV
energy without entropy = -90.12762737 energy(sigma->0) = -90.11920901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.2090212E-03 (-0.2570342E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0481297 magnetization
Broyden mixing:
rms(total) = 0.63896E-03 rms(broyden)= 0.63866E-03
rms(prec ) = 0.80177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
7.4940 4.0097 2.7293 2.3356 1.8856 1.0678 1.0678 1.2075 1.1576 1.1576
0.9194 0.9194 0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.06321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61788798
PAW double counting = 5709.81437371 -5648.36564384
entropy T*S EENTRO = 0.01262275
eigenvalues EBANDS = -561.60196560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11520885 eV
energy without entropy = -90.12783159 energy(sigma->0) = -90.11941643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4257628E-04 (-0.3595158E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0480837 magnetization
Broyden mixing:
rms(total) = 0.59300E-03 rms(broyden)= 0.59297E-03
rms(prec ) = 0.74425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.7961 4.5610 2.6467 2.3589 1.8659 1.8063 1.0650 1.0650 1.1738 1.1738
1.1291 1.1291 0.9127 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.06518187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61828021
PAW double counting = 5709.48813673 -5648.03940409
entropy T*S EENTRO = 0.01262236
eigenvalues EBANDS = -561.60043434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11525142 eV
energy without entropy = -90.12787379 energy(sigma->0) = -90.11945888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3265344E-04 (-0.6587915E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0481866 magnetization
Broyden mixing:
rms(total) = 0.19744E-03 rms(broyden)= 0.19722E-03
rms(prec ) = 0.26139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
7.8471 4.7181 2.6430 2.6430 2.2000 1.6609 1.0632 1.0632 1.1318 1.1318
1.1243 1.1243 0.9898 0.9898 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.04386965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61710711
PAW double counting = 5708.38029250 -5646.93123984
entropy T*S EENTRO = 0.01262793
eigenvalues EBANDS = -561.62093169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11528408 eV
energy without entropy = -90.12791201 energy(sigma->0) = -90.11949339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8290996E-05 (-0.2965226E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0481866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1031.83557837
-Hartree energ DENC = -3003.04029565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61694066
PAW double counting = 5708.32090049 -5646.87179745
entropy T*S EENTRO = 0.01262941
eigenvalues EBANDS = -561.62439940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11529237 eV
energy without entropy = -90.12792178 energy(sigma->0) = -90.11950217
--------------------------------------------------------------------------------------------------------
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 -79.5952 2 -79.4134 3 -79.7317 4 -79.9053 5 -93.1216
6 -92.9580 7 -93.1102 8 -92.6069 9 -39.6845 10 -39.6348
11 -39.4788 12 -39.4670 13 -39.7799 14 -39.6983 15 -39.6005
16 -39.1916 17 -39.4965 18 -44.2147
E-fermi : -5.5885 XC(G=0): -2.6211 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4482 2.00000
2 -23.9894 2.00000
3 -23.6105 2.00000
4 -23.2142 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
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-16.742 20.542 0.055 0.024 -0.014 -0.069 -0.031 0.018
-0.043 0.055 -10.239 0.019 -0.046 12.645 -0.026 0.062
-0.019 0.024 0.019 -10.232 0.061 -0.026 12.637 -0.082
0.011 -0.014 -0.046 0.061 -10.316 0.062 -0.082 12.749
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0.024 -0.031 -0.026 12.637 -0.082 0.035 -15.524 0.110
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total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.151 0.066 -0.037 0.061 0.027 -0.015
0.576 0.141 0.140 0.061 -0.035 0.028 0.012 -0.007
0.151 0.140 2.290 -0.041 0.091 0.294 -0.027 0.063
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-0.015 -0.007 0.063 -0.083 0.400 0.018 -0.023 0.074
------------------------ 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 -17.90889 1197.96881 -148.22648 -37.72732 -131.96380 -676.43328
Hartree 744.85363 1585.96067 672.23697 -17.42662 -70.55432 -491.45338
E(xc) -204.40718 -203.54157 -204.54271 -0.07382 -0.24450 -0.44984
Local -1312.12850 -3329.24479 -1118.81160 46.87513 191.89660 1158.00260
n-local 15.18586 16.67787 16.04524 -1.17462 -0.10646 1.39250
augment 7.76392 6.06162 8.11854 0.69242 0.59319 0.14325
Kinetic 757.34246 714.48148 766.03336 9.33621 9.96256 7.29021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7656451 -4.1028529 -1.6136251 0.5013815 -0.4167296 -1.5079429
in kB -2.8288765 -6.5734979 -2.5853135 0.8033020 -0.6676747 -2.4159920
external PRESSURE = -3.9958960 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
-----------------------------------------------------------------------------------------------
-.509E+02 0.190E+03 0.646E+02 0.554E+02 -.207E+03 -.724E+02 -.455E+01 0.176E+02 0.779E+01 0.123E-04 -.104E-03 -.710E-04
-.520E+02 -.409E+02 0.131E+03 0.389E+02 0.390E+02 -.138E+03 0.130E+02 0.236E+01 0.601E+01 0.380E-03 0.331E-03 -.845E-04
0.608E+02 0.762E+02 -.175E+03 -.547E+02 -.832E+02 0.192E+03 -.610E+01 0.702E+01 -.164E+02 -.332E-03 -.350E-04 0.372E-03
0.349E+02 -.137E+03 -.313E+01 -.338E+01 0.124E+03 -.636E+01 -.316E+02 0.127E+02 0.959E+01 -.958E-05 0.314E-03 0.267E-03
0.110E+03 0.148E+03 -.444E+01 -.113E+03 -.150E+03 0.395E+01 0.218E+01 0.235E+01 0.524E+00 -.596E-03 -.152E-04 0.472E-03
-.170E+03 0.627E+02 0.442E+02 0.174E+03 -.631E+02 -.444E+02 -.347E+01 0.485E+00 0.232E+00 0.790E-03 -.383E-03 -.291E-04
0.101E+03 -.669E+02 -.145E+03 -.104E+03 0.692E+02 0.147E+03 0.207E+01 -.235E+01 -.187E+01 -.895E-04 -.910E-04 0.138E-03
-.529E+02 -.145E+03 0.565E+02 0.559E+02 0.150E+03 -.585E+02 -.272E+01 -.530E+01 0.179E+01 0.284E-04 0.956E-03 -.124E-04
0.824E+01 0.435E+02 -.254E+02 -.814E+01 -.462E+02 0.271E+02 -.779E-01 0.269E+01 -.172E+01 -.735E-04 -.577E-04 0.365E-05
0.449E+02 0.162E+02 0.273E+02 -.473E+02 -.162E+02 -.292E+02 0.248E+01 -.432E-01 0.192E+01 -.243E-04 -.193E-04 0.360E-04
-.309E+02 0.228E+02 0.401E+02 0.322E+02 -.240E+02 -.426E+02 -.125E+01 0.131E+01 0.261E+01 0.353E-04 0.354E-05 0.291E-04
-.464E+02 0.437E+01 -.274E+02 0.484E+02 -.411E+01 0.296E+02 -.208E+01 -.269E+00 -.230E+01 0.561E-04 0.872E-05 -.283E-04
0.509E+02 -.106E+02 -.138E+02 -.543E+02 0.109E+02 0.139E+02 0.316E+01 -.322E+00 0.370E-01 -.974E-05 0.241E-05 0.470E-04
-.846E+01 -.194E+02 -.488E+02 0.986E+01 0.204E+02 0.517E+02 -.142E+01 -.101E+01 -.273E+01 -.501E-04 0.372E-04 0.244E-04
0.200E+02 -.373E+02 0.213E+02 -.225E+02 0.388E+02 -.216E+02 0.243E+01 -.173E+01 0.172E+00 0.900E-04 0.201E-04 0.973E-05
-.209E+02 -.210E+02 0.389E+02 0.224E+02 0.216E+02 -.416E+02 -.122E+01 -.635E+00 0.275E+01 -.465E-04 0.235E-04 0.722E-04
-.335E+02 -.281E+02 -.220E+02 0.352E+02 0.291E+02 0.243E+02 -.170E+01 -.101E+01 -.238E+01 -.101E-03 0.963E-06 -.866E-04
0.610E+02 -.846E+02 0.318E+02 -.653E+02 0.909E+02 -.349E+02 0.424E+01 -.641E+01 0.316E+01 0.271E-04 0.287E-04 0.444E-04
-----------------------------------------------------------------------------------------------
0.266E+02 -.274E+02 -.919E+01 -.142E-13 0.142E-13 0.711E-14 -.266E+02 0.274E+02 0.920E+01 0.871E-04 0.102E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66507 2.38458 4.89104 -0.092345 -0.069788 -0.001935
5.24553 4.87881 4.06299 -0.137672 0.434034 -0.170002
3.16871 3.54915 6.80375 0.012029 0.017828 0.001236
3.36815 6.02540 5.76230 -0.072449 0.100689 0.110280
3.27787 2.28231 5.75519 -0.036251 0.090270 0.035685
5.85709 3.40746 4.40885 0.095970 0.035385 -0.018235
2.76730 5.12313 7.01030 -0.078076 -0.113206 0.122435
5.32228 6.54058 4.01912 0.252787 -0.248335 -0.178744
3.31049 1.02991 6.55420 0.020644 0.007400 0.004610
2.09883 2.30432 4.84014 0.062917 -0.002942 -0.020221
6.44972 2.79667 3.18715 0.016926 0.048634 0.025190
6.85881 3.53739 5.51135 -0.023506 -0.010815 -0.055222
1.29319 5.28185 6.99930 -0.185525 0.001344 0.124602
3.40611 5.57913 8.26495 -0.024167 -0.049176 0.156603
4.07119 7.35832 3.96577 -0.033270 -0.198781 -0.123964
5.94098 6.85089 2.69799 0.257143 0.039254 0.014557
6.14984 7.02699 5.16320 -0.003687 0.018808 -0.079443
2.84970 6.76830 5.41299 -0.031467 -0.100602 0.052567
-----------------------------------------------------------------------------------
total drift: -0.006939 -0.004861 0.011462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1152923687 eV
energy without entropy= -90.1279217802 energy(sigma->0) = -90.11950217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.231 2.977 0.004 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.958 0.010 4.213
5 0.671 0.956 0.306 1.934
6 0.669 0.957 0.313 1.939
7 0.676 0.969 0.304 1.950
8 0.681 0.957 0.202 1.840
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.244
User time (sec): 158.400
System time (sec): 0.844
Elapsed time (sec): 159.781
Maximum memory used (kb): 890904.
Average memory used (kb): N/A
Minor page faults: 98207
Major page faults: 0
Voluntary context switches: 4256