iterations/neb0_image02_iter224_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 06:57:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.460 0.261 0.491- 6 1.63 5 1.64
2 0.530 0.490 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.263 0.609 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.348 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.246 0.504 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.559 0.652 0.358- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.642 0.269 0.318- 6 1.48
12 0.683 0.378 0.535- 6 1.49
13 0.099 0.488 0.746- 7 1.48
14 0.313 0.554 0.854- 7 1.49
15 0.434 0.719 0.312- 8 1.48
16 0.670 0.681 0.262- 8 1.49
17 0.596 0.706 0.493- 8 1.50
18 0.340 0.667 0.595- 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)
0.459772310 0.261116570 0.491250660
0.529634200 0.490395240 0.367156750
0.313936990 0.357023580 0.699068680
0.262763370 0.609118440 0.603801490
0.327095180 0.239234150 0.585301370
0.583465320 0.347867540 0.428806970
0.246031120 0.504111110 0.730259730
0.558812540 0.652228290 0.357741950
0.342929270 0.109161070 0.655973730
0.207412620 0.240768110 0.496389040
0.642414440 0.268506850 0.318089580
0.683259490 0.377828150 0.535486980
0.099224160 0.488467950 0.745746210
0.312522320 0.553949120 0.853680300
0.434461520 0.719162850 0.311896670
0.670232120 0.680558390 0.262222400
0.595762430 0.706312320 0.492714690
0.340356830 0.666708320 0.595470830
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)
0.45977231 0.26111657 0.49125066
0.52963420 0.49039524 0.36715675
0.31393699 0.35702358 0.69906868
0.26276337 0.60911844 0.60380149
0.32709518 0.23923415 0.58530137
0.58346532 0.34786754 0.42880697
0.24603112 0.50411111 0.73025973
0.55881254 0.65222829 0.35774195
0.34292927 0.10916107 0.65597373
0.20741262 0.24076811 0.49638904
0.64241444 0.26850685 0.31808958
0.68325949 0.37782815 0.53548698
0.09922416 0.48846795 0.74574621
0.31252232 0.55394912 0.85368030
0.43446152 0.71916285 0.31189667
0.67023212 0.68055839 0.26222240
0.59576243 0.70631232 0.49271469
0.34035683 0.66670832 0.59547083
position of ions in cartesian coordinates (Angst):
4.59772310 2.61116570 4.91250660
5.29634200 4.90395240 3.67156750
3.13936990 3.57023580 6.99068680
2.62763370 6.09118440 6.03801490
3.27095180 2.39234150 5.85301370
5.83465320 3.47867540 4.28806970
2.46031120 5.04111110 7.30259730
5.58812540 6.52228290 3.57741950
3.42929270 1.09161070 6.55973730
2.07412620 2.40768110 4.96389040
6.42414440 2.68506850 3.18089580
6.83259490 3.77828150 5.35486980
0.99224160 4.88467950 7.45746210
3.12522320 5.53949120 8.53680300
4.34461520 7.19162850 3.11896670
6.70232120 6.80558390 2.62222400
5.95762430 7.06312320 4.92714690
3.40356830 6.66708320 5.95470830
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4063 (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 : 624
total energy-change (2. order) : 0.3663081E+03 (-0.1429577E+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 = 844.30942599
-Hartree energ DENC = -2639.05646779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80804005
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158147
eigenvalues EBANDS = -271.47934161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.30805609 eV
energy without entropy = 366.30647462 energy(sigma->0) = 366.30752894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3659412E+03 (-0.3555354E+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 = 844.30942599
-Hartree energ DENC = -2639.05646779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80804005
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00400752
eigenvalues EBANDS = -637.42297669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.36684706 eV
energy without entropy = 0.36283954 energy(sigma->0) = 0.36551122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9604358E+02 (-0.9571282E+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 = 844.30942599
-Hartree energ DENC = -2639.05646779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80804005
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02228992
eigenvalues EBANDS = -733.48484369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67673754 eV
energy without entropy = -95.69902746 energy(sigma->0) = -95.68416751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4555683E+01 (-0.4545150E+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 = 844.30942599
-Hartree energ DENC = -2639.05646779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80804005
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02774757
eigenvalues EBANDS = -738.04598458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23242078 eV
energy without entropy = -100.26016834 energy(sigma->0) = -100.24166997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9063810E-01 (-0.9060406E-01)
number of electron 50.0000129 magnetization
augmentation part 2.6715603 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2639.05646779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80804005
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02743050
eigenvalues EBANDS = -738.13630561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32305888 eV
energy without entropy = -100.35048937 energy(sigma->0) = -100.33220237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8651151E+01 (-0.3093892E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1087959 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2742.20706373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58379987
PAW double counting = 3102.49761590 -3040.91228323
entropy T*S EENTRO = 0.02371430
eigenvalues EBANDS = -631.60226848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67190818 eV
energy without entropy = -91.69562249 energy(sigma->0) = -91.67981295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8177864E+00 (-0.1826470E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0209641 magnetization
Broyden mixing:
rms(total) = 0.48426E+00 rms(broyden)= 0.48419E+00
rms(prec ) = 0.59054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1446 1.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2768.41623074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67704076
PAW double counting = 4727.88153317 -4666.40618448
entropy T*S EENTRO = 0.02234498
eigenvalues EBANDS = -606.55720264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85412177 eV
energy without entropy = -90.87646675 energy(sigma->0) = -90.86157010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807856E+00 (-0.5548773E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0445645 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16931E+00
rms(prec ) = 0.22994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2006 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2783.17944366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90544409
PAW double counting = 5433.49847259 -5372.02292333
entropy T*S EENTRO = 0.02192141
eigenvalues EBANDS = -592.64138449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47333621 eV
energy without entropy = -90.49525762 energy(sigma->0) = -90.48064335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8552739E-01 (-0.1356914E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0479291 magnetization
Broyden mixing:
rms(total) = 0.42829E-01 rms(broyden)= 0.42806E-01
rms(prec ) = 0.84721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.3973 1.1060 1.1060 1.5248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2799.16655446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94305683
PAW double counting = 5744.29574512 -5682.87609770
entropy T*S EENTRO = 0.02166971
eigenvalues EBANDS = -577.55020551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38780882 eV
energy without entropy = -90.40947853 energy(sigma->0) = -90.39503206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4885552E-02 (-0.4866531E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0371188 magnetization
Broyden mixing:
rms(total) = 0.32913E-01 rms(broyden)= 0.32898E-01
rms(prec ) = 0.54764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.2506 2.2506 0.9244 1.1263 1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2807.92512468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31826580
PAW double counting = 5783.39005317 -5721.98548272
entropy T*S EENTRO = 0.02135289
eigenvalues EBANDS = -569.14656491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38292327 eV
energy without entropy = -90.40427616 energy(sigma->0) = -90.39004090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3757665E-02 (-0.7940151E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0405049 magnetization
Broyden mixing:
rms(total) = 0.11664E-01 rms(broyden)= 0.11662E-01
rms(prec ) = 0.30997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6581 2.0674 1.0738 1.0738 1.1940 1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2808.43661659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24149948
PAW double counting = 5725.71921633 -5664.27910819
entropy T*S EENTRO = 0.02131000
eigenvalues EBANDS = -568.59755916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38668094 eV
energy without entropy = -90.40799094 energy(sigma->0) = -90.39378427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2878521E-02 (-0.6227193E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0437793 magnetization
Broyden mixing:
rms(total) = 0.13119E-01 rms(broyden)= 0.13111E-01
rms(prec ) = 0.23601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.6422 2.6422 0.9749 1.1472 1.1472 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2810.94417032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32052767
PAW double counting = 5728.06916318 -5666.61884917
entropy T*S EENTRO = 0.02106949
eigenvalues EBANDS = -566.18187749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38955946 eV
energy without entropy = -90.41062895 energy(sigma->0) = -90.39658262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2732292E-02 (-0.1829034E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0418625 magnetization
Broyden mixing:
rms(total) = 0.82389E-02 rms(broyden)= 0.82368E-02
rms(prec ) = 0.15098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
3.3701 2.5159 2.0810 0.9313 1.0808 1.0808 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2811.99172627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31799253
PAW double counting = 5712.04709380 -5650.59395659
entropy T*S EENTRO = 0.02103932
eigenvalues EBANDS = -565.13731172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39229175 eV
energy without entropy = -90.41333107 energy(sigma->0) = -90.39930486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3138274E-02 (-0.1274035E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0406189 magnetization
Broyden mixing:
rms(total) = 0.68459E-02 rms(broyden)= 0.68438E-02
rms(prec ) = 0.10061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
4.2709 2.4491 2.4491 1.1633 1.1633 1.0635 0.8930 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.49590592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36063208
PAW double counting = 5723.84462746 -5662.39145170
entropy T*S EENTRO = 0.02093254
eigenvalues EBANDS = -563.67884166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39543002 eV
energy without entropy = -90.41636256 energy(sigma->0) = -90.40240754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1843709E-02 (-0.3271765E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0399337 magnetization
Broyden mixing:
rms(total) = 0.48472E-02 rms(broyden)= 0.48464E-02
rms(prec ) = 0.70493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
5.2553 2.6782 2.3778 1.5209 1.0530 1.0530 1.0897 1.0897 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.96920944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37109665
PAW double counting = 5724.72539453 -5663.27416986
entropy T*S EENTRO = 0.02087536
eigenvalues EBANDS = -563.21583815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39727373 eV
energy without entropy = -90.41814909 energy(sigma->0) = -90.40423218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1449233E-02 (-0.9293441E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0421582 magnetization
Broyden mixing:
rms(total) = 0.39463E-02 rms(broyden)= 0.39413E-02
rms(prec ) = 0.53661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
5.8826 2.7858 2.5847 1.7591 1.0267 1.0267 1.1360 1.1360 1.0233 0.9650
0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.80944895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35065387
PAW double counting = 5717.70340991 -5656.24769069
entropy T*S EENTRO = 0.02088350
eigenvalues EBANDS = -563.36110779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872297 eV
energy without entropy = -90.41960647 energy(sigma->0) = -90.40568413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6125963E-03 (-0.1510508E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0417477 magnetization
Broyden mixing:
rms(total) = 0.22847E-02 rms(broyden)= 0.22843E-02
rms(prec ) = 0.28778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
6.1004 2.8512 2.2629 2.1368 1.0511 1.0511 1.1621 1.1621 1.0339 1.0339
0.9041 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.90576601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35334067
PAW double counting = 5720.54922852 -5659.09526842
entropy T*S EENTRO = 0.02090578
eigenvalues EBANDS = -563.26635328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933556 eV
energy without entropy = -90.42024134 energy(sigma->0) = -90.40630416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2633293E-03 (-0.6710848E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0415772 magnetization
Broyden mixing:
rms(total) = 0.77339E-03 rms(broyden)= 0.77223E-03
rms(prec ) = 0.11862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
7.0575 3.5269 2.5531 2.2556 1.0612 1.0612 1.4652 1.1501 1.1501 1.0537
1.0537 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.85782387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35003892
PAW double counting = 5721.02533868 -5659.57109243
entropy T*S EENTRO = 0.02088174
eigenvalues EBANDS = -563.31151911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39959889 eV
energy without entropy = -90.42048063 energy(sigma->0) = -90.40655947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.1981674E-03 (-0.3188864E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0412866 magnetization
Broyden mixing:
rms(total) = 0.54037E-03 rms(broyden)= 0.53954E-03
rms(prec ) = 0.73957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
7.2482 3.9336 2.5910 2.2126 1.5700 1.0663 1.0663 1.0981 1.0981 1.1171
1.1171 0.9613 0.8879 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.89011843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35189837
PAW double counting = 5723.25798217 -5661.80425811
entropy T*S EENTRO = 0.02087161
eigenvalues EBANDS = -563.28074985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979706 eV
energy without entropy = -90.42066867 energy(sigma->0) = -90.40675426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3499345E-04 (-0.2898998E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0412794 magnetization
Broyden mixing:
rms(total) = 0.46840E-03 rms(broyden)= 0.46836E-03
rms(prec ) = 0.61569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.4804 4.1626 2.5387 2.5387 2.0102 1.0735 1.0735 1.1955 1.1955 1.2991
1.1533 1.1533 0.8999 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.88338001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35155524
PAW double counting = 5722.85380210 -5661.39996780
entropy T*S EENTRO = 0.02088344
eigenvalues EBANDS = -563.28730221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39983205 eV
energy without entropy = -90.42071549 energy(sigma->0) = -90.40679320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5689057E-04 (-0.1180745E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0413188 magnetization
Broyden mixing:
rms(total) = 0.31872E-03 rms(broyden)= 0.31848E-03
rms(prec ) = 0.41050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.7311 4.4937 2.7768 2.7768 2.0855 1.5798 1.0682 1.0682 1.0473 1.0473
1.1080 1.1080 0.9172 0.9172 0.9081 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.86608768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35105948
PAW double counting = 5721.79238498 -5660.33832721
entropy T*S EENTRO = 0.02089617
eigenvalues EBANDS = -563.30439187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39988894 eV
energy without entropy = -90.42078511 energy(sigma->0) = -90.40685433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4512624E-05 (-0.3042607E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0413188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.30942599
-Hartree energ DENC = -2813.86468217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35100126
PAW double counting = 5721.81019193 -5660.35607952
entropy T*S EENTRO = 0.02088435
eigenvalues EBANDS = -563.30578649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39989346 eV
energy without entropy = -90.42077781 energy(sigma->0) = -90.40685491
--------------------------------------------------------------------------------------------------------
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 -79.7191 2 -79.6895 3 -79.6106 4 -79.6491 5 -93.1146
6 -93.1190 7 -92.9599 8 -92.8397 9 -39.6757 10 -39.6290
11 -39.6407 12 -39.6494 13 -39.5549 14 -39.6233 15 -39.8123
16 -39.7856 17 -39.8278 18 -43.9949
E-fermi : -5.8087 XC(G=0): -2.6723 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0083 2.00000
3 -23.6638 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.771 20.579 0.041 0.019 -0.004 -0.052 -0.024 0.005
-0.032 0.041 -10.254 0.026 -0.047 12.667 -0.035 0.063
-0.015 0.019 0.026 -10.268 0.069 -0.035 12.685 -0.092
0.003 -0.004 -0.047 0.069 -10.338 0.063 -0.092 12.779
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-0.004 0.005 0.063 -0.092 12.779 -0.084 0.124 -15.717
total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.064 -0.095 0.397 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -20.34519 867.37977 -2.72723 8.33869 -166.80481 -602.97713
Hartree 729.03690 1311.01641 773.82126 -30.10109 -96.81593 -429.13302
E(xc) -204.17383 -203.50529 -204.33168 0.19600 -0.18320 -0.32635
Local -1287.38541 -2733.29185 -1363.33895 34.83719 255.31856 1017.84639
n-local 16.77429 16.64103 16.17880 0.24058 -0.30747 -0.27223
augment 7.17102 6.51568 8.05767 -0.78778 0.40996 0.54118
Kinetic 748.32486 724.68332 761.61454 -12.88307 8.49947 14.34054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0642986 -3.0278689 -3.1925245 -0.1594807 0.1165706 0.0193712
in kB -4.9095498 -4.8511829 -5.1149903 -0.2555164 0.1867668 0.0310361
external PRESSURE = -4.9585743 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
-----------------------------------------------------------------------------------------------
-.393E+02 0.159E+03 0.515E+02 0.406E+02 -.172E+03 -.577E+02 -.131E+01 0.132E+02 0.617E+01 0.174E-03 -.984E-05 0.521E-03
-.117E+02 -.412E+02 0.125E+03 -.466E+01 0.369E+02 -.136E+03 0.164E+02 0.430E+01 0.104E+02 0.872E-03 0.319E-03 0.264E-03
0.167E+02 0.703E+02 -.163E+03 -.616E+01 -.753E+02 0.179E+03 -.105E+02 0.506E+01 -.165E+02 0.207E-03 -.665E-03 0.557E-03
0.105E+03 -.145E+03 0.524E+02 -.135E+03 0.142E+03 -.738E+02 0.301E+02 0.316E+01 0.214E+02 -.647E-03 0.687E-03 -.256E-03
0.940E+02 0.145E+03 -.137E+01 -.968E+02 -.148E+03 0.109E+01 0.278E+01 0.236E+01 0.251E+00 -.985E-03 -.177E-05 0.137E-02
-.155E+03 0.624E+02 0.313E+02 0.159E+03 -.631E+02 -.314E+02 -.397E+01 0.733E+00 0.786E-01 0.129E-02 -.463E-04 0.105E-04
0.865E+02 -.493E+02 -.140E+03 -.882E+02 0.510E+02 0.142E+03 0.171E+01 -.171E+01 -.242E+01 0.170E-03 -.924E-06 -.523E-03
-.488E+02 -.141E+03 0.460E+02 0.491E+02 0.145E+03 -.462E+02 -.268E+00 -.316E+01 0.192E+00 0.529E-04 0.847E-03 0.732E-04
0.324E+01 0.453E+02 -.222E+02 -.291E+01 -.480E+02 0.237E+02 -.339E+00 0.277E+01 -.151E+01 -.768E-04 -.945E-04 0.116E-03
0.440E+02 0.168E+02 0.265E+02 -.465E+02 -.168E+02 -.284E+02 0.252E+01 -.372E-01 0.189E+01 -.107E-03 -.456E-04 0.102E-03
-.296E+02 0.284E+02 0.353E+02 0.308E+02 -.301E+02 -.377E+02 -.127E+01 0.171E+01 0.240E+01 0.816E-04 -.728E-04 -.262E-04
-.441E+02 -.237E+00 -.270E+02 0.462E+02 0.820E+00 0.292E+02 -.210E+01 -.623E+00 -.224E+01 0.826E-04 -.164E-04 0.536E-04
0.487E+02 -.600E+00 -.180E+02 -.519E+02 0.248E+00 0.183E+02 0.317E+01 0.317E+00 -.327E+00 -.685E-04 -.888E-05 -.273E-05
-.929E+01 -.193E+02 -.449E+02 0.107E+02 0.204E+02 0.475E+02 -.141E+01 -.104E+01 -.264E+01 0.225E-04 0.432E-04 0.398E-04
0.235E+02 -.294E+02 0.219E+02 -.262E+02 0.308E+02 -.229E+02 0.265E+01 -.142E+01 0.986E+00 0.388E-04 0.715E-04 0.381E-04
-.309E+02 -.187E+02 0.276E+02 0.332E+02 0.193E+02 -.295E+02 -.231E+01 -.594E+00 0.198E+01 -.222E-04 0.764E-04 -.524E-05
-.205E+02 -.284E+02 -.250E+02 0.212E+02 0.295E+02 0.277E+02 -.788E+00 -.111E+01 -.270E+01 -.424E-04 0.656E-04 0.197E-04
-.607E+02 -.727E+02 0.513E+01 0.672E+02 0.777E+02 -.598E+01 -.653E+01 -.506E+01 0.920E+00 -.481E-03 -.239E-03 0.661E-04
-----------------------------------------------------------------------------------------------
-.285E+02 -.189E+02 -.184E+02 0.995E-13 0.142E-13 0.160E-13 0.285E+02 0.189E+02 0.184E+02 0.560E-03 0.910E-03 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59772 2.61117 4.91251 -0.006482 -0.014062 0.017083
5.29634 4.90395 3.67157 0.015299 -0.030226 -0.001261
3.13937 3.57024 6.99069 0.009256 -0.001827 -0.037619
2.62763 6.09118 6.03801 -0.023867 0.097606 -0.026269
3.27095 2.39234 5.85301 0.031372 0.035035 -0.033041
5.83465 3.47868 4.28807 0.034440 0.043222 -0.030379
2.46031 5.04111 7.30260 -0.016052 -0.012375 -0.012188
5.58813 6.52228 3.57742 0.057843 0.009700 0.000310
3.42929 1.09161 6.55974 -0.008442 0.041539 -0.019058
2.07413 2.40768 4.96389 0.000998 -0.027142 0.026822
6.42414 2.68507 3.18090 0.004031 -0.037673 0.003877
6.83259 3.77828 5.35487 -0.000219 -0.038772 0.035816
0.99224 4.88468 7.45746 -0.005252 -0.034775 0.018360
3.12522 5.53949 8.53680 0.006247 0.047969 -0.003238
4.34462 7.19163 3.11897 -0.071483 0.037462 -0.040438
6.70232 6.80558 2.62222 -0.035442 -0.011649 0.037654
5.95762 7.06312 4.92715 -0.015959 -0.027782 -0.015254
3.40357 6.66708 5.95471 0.023712 -0.076250 0.078822
-----------------------------------------------------------------------------------
total drift: 0.002577 -0.012564 -0.004416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3998934557 eV
energy without entropy= -90.4207778050 energy(sigma->0) = -90.40685491
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.235 2.972 0.005 4.212
3 1.238 2.969 0.005 4.212
4 1.243 2.949 0.010 4.202
5 0.670 0.955 0.307 1.932
6 0.670 0.959 0.310 1.939
7 0.675 0.961 0.299 1.934
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.643
User time (sec): 158.771
System time (sec): 0.872
Elapsed time (sec): 159.800
Maximum memory used (kb): 888680.
Average memory used (kb): N/A
Minor page faults: 131582
Major page faults: 0
Voluntary context switches: 4200