./iterations/neb0_image02_iter187_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 05:12:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.255 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.693- 5 1.64 7 1.65
4 0.267 0.614 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.345 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.552 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.493- 5 1.49
11 0.646 0.267 0.319- 6 1.49
12 0.684 0.374 0.538- 6 1.49
13 0.103 0.491 0.742- 7 1.49
14 0.317 0.556 0.850- 7 1.49
15 0.425 0.715 0.318- 8 1.49
16 0.661 0.681 0.264- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.677 0.599- 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)
0.463567750 0.254568300 0.490905650
0.528825130 0.486737000 0.369574360
0.318517940 0.360834940 0.692641360
0.266974580 0.614156370 0.601976290
0.328394670 0.239663940 0.582325780
0.585782390 0.344849560 0.429687220
0.250334020 0.507121100 0.726785010
0.552116560 0.649680740 0.361392220
0.338365890 0.110992590 0.656057570
0.209245570 0.241537590 0.492590720
0.646067040 0.266558300 0.318700590
0.684139720 0.373726820 0.538287270
0.103473880 0.491079170 0.742284310
0.317321760 0.556160920 0.850464770
0.425448290 0.714520310 0.318099630
0.660786970 0.681080450 0.263982340
0.590358610 0.702214270 0.496533460
0.340365340 0.677035570 0.598769580
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)
0.46356775 0.25456830 0.49090565
0.52882513 0.48673700 0.36957436
0.31851794 0.36083494 0.69264136
0.26697458 0.61415637 0.60197629
0.32839467 0.23966394 0.58232578
0.58578239 0.34484956 0.42968722
0.25033402 0.50712110 0.72678501
0.55211656 0.64968074 0.36139222
0.33836589 0.11099259 0.65605757
0.20924557 0.24153759 0.49259072
0.64606704 0.26655830 0.31870059
0.68413972 0.37372682 0.53828727
0.10347388 0.49107917 0.74228431
0.31732176 0.55616092 0.85046477
0.42544829 0.71452031 0.31809963
0.66078697 0.68108045 0.26398234
0.59035861 0.70221427 0.49653346
0.34036534 0.67703557 0.59876958
position of ions in cartesian coordinates (Angst):
4.63567750 2.54568300 4.90905650
5.28825130 4.86737000 3.69574360
3.18517940 3.60834940 6.92641360
2.66974580 6.14156370 6.01976290
3.28394670 2.39663940 5.82325780
5.85782390 3.44849560 4.29687220
2.50334020 5.07121100 7.26785010
5.52116560 6.49680740 3.61392220
3.38365890 1.10992590 6.56057570
2.09245570 2.41537590 4.92590720
6.46067040 2.66558300 3.18700590
6.84139720 3.73726820 5.38287270
1.03473880 4.91079170 7.42284310
3.17321760 5.56160920 8.50464770
4.25448290 7.14520310 3.18099630
6.60786970 6.81080450 2.63982340
5.90358610 7.02214270 4.96533460
3.40365340 6.77035570 5.98769580
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
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) : 0.3667516E+03 (-0.1429526E+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 = 858.13205961
-Hartree energ DENC = -2652.76350055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82422064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00355066
eigenvalues EBANDS = -271.16951794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.75163041 eV
energy without entropy = 366.74807975 energy(sigma->0) = 366.75044686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3649725E+03 (-0.3536602E+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 = 858.13205961
-Hartree energ DENC = -2652.76350055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82422064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00973104
eigenvalues EBANDS = -636.14822106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.77910768 eV
energy without entropy = 1.76937663 energy(sigma->0) = 1.77586399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9754753E+02 (-0.9721179E+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 = 858.13205961
-Hartree energ DENC = -2652.76350055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82422064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02019498
eigenvalues EBANDS = -733.70621450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76842183 eV
energy without entropy = -95.78861681 energy(sigma->0) = -95.77515349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4464352E+01 (-0.4454126E+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 = 858.13205961
-Hartree energ DENC = -2652.76350055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82422064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671009
eigenvalues EBANDS = -738.17708155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23277376 eV
energy without entropy = -100.25948385 energy(sigma->0) = -100.24167712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8707438E-01 (-0.8704739E-01)
number of electron 50.0000046 magnetization
augmentation part 2.6733658 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2652.76350055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82422064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02631757
eigenvalues EBANDS = -738.26376340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31984814 eV
energy without entropy = -100.34616571 energy(sigma->0) = -100.32862066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8646402E+01 (-0.3108726E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1097761 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2755.99490755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59810179
PAW double counting = 3102.15731599 -3040.57452193
entropy T*S EENTRO = 0.02308826
eigenvalues EBANDS = -631.64973318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67344582 eV
energy without entropy = -91.69653408 energy(sigma->0) = -91.68114191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8126986E+00 (-0.1838404E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0218130 magnetization
Broyden mixing:
rms(total) = 0.48463E+00 rms(broyden)= 0.48456E+00
rms(prec ) = 0.59118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
1.1454 1.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2782.16719910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68449959
PAW double counting = 4726.21423789 -4664.74002292
entropy T*S EENTRO = 0.02160724
eigenvalues EBANDS = -606.64108071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86074721 eV
energy without entropy = -90.88235445 energy(sigma->0) = -90.86794962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811358E+00 (-0.5528737E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0455907 magnetization
Broyden mixing:
rms(total) = 0.16998E+00 rms(broyden)= 0.16996E+00
rms(prec ) = 0.23117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2024 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2796.93910968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90883647
PAW double counting = 5429.20094755 -5367.72644347
entropy T*S EENTRO = 0.02065696
eigenvalues EBANDS = -592.71171003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47961140 eV
energy without entropy = -90.50026836 energy(sigma->0) = -90.48649705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8722403E-01 (-0.1375103E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0488828 magnetization
Broyden mixing:
rms(total) = 0.43020E-01 rms(broyden)= 0.42996E-01
rms(prec ) = 0.85495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3940 1.1047 1.1047 1.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2813.07137198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95225159
PAW double counting = 5742.21469445 -5680.79666792
entropy T*S EENTRO = 0.02023610
eigenvalues EBANDS = -577.47874041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39238737 eV
energy without entropy = -90.41262347 energy(sigma->0) = -90.39913273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5469701E-02 (-0.5032406E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0378384 magnetization
Broyden mixing:
rms(total) = 0.33148E-01 rms(broyden)= 0.33134E-01
rms(prec ) = 0.55042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.2557 2.2557 0.9201 1.1222 1.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2822.01465051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33126677
PAW double counting = 5779.64169894 -5718.23882357
entropy T*S EENTRO = 0.01986917
eigenvalues EBANDS = -568.89348926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38691767 eV
energy without entropy = -90.40678684 energy(sigma->0) = -90.39354072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3536279E-02 (-0.7825601E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0407516 magnetization
Broyden mixing:
rms(total) = 0.12783E-01 rms(broyden)= 0.12782E-01
rms(prec ) = 0.31952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6654 1.9734 1.0440 1.1471 1.2232 1.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2822.53927403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25745778
PAW double counting = 5723.75847177 -5662.32091308
entropy T*S EENTRO = 0.01981427
eigenvalues EBANDS = -568.33322145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39045395 eV
energy without entropy = -90.41026821 energy(sigma->0) = -90.39705870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3166239E-02 (-0.7476232E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0449496 magnetization
Broyden mixing:
rms(total) = 0.13919E-01 rms(broyden)= 0.13909E-01
rms(prec ) = 0.24270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
2.6294 2.6294 0.9654 1.1369 1.1369 1.0486 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2825.04975462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33328051
PAW double counting = 5724.26789139 -5662.81777346
entropy T*S EENTRO = 0.01956619
eigenvalues EBANDS = -565.91404100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39362019 eV
energy without entropy = -90.41318637 energy(sigma->0) = -90.40014225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2455108E-02 (-0.2035769E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0429719 magnetization
Broyden mixing:
rms(total) = 0.82168E-02 rms(broyden)= 0.82146E-02
rms(prec ) = 0.15403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
3.3065 2.5320 2.0325 0.9300 1.0862 1.0862 1.0642 1.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2826.00164368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32631624
PAW double counting = 5707.14775315 -5645.69591622
entropy T*S EENTRO = 0.01954532
eigenvalues EBANDS = -564.95934091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39607529 eV
energy without entropy = -90.41562061 energy(sigma->0) = -90.40259040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3203877E-02 (-0.1456750E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0415471 magnetization
Broyden mixing:
rms(total) = 0.71168E-02 rms(broyden)= 0.71141E-02
rms(prec ) = 0.10485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
4.2733 2.4263 2.4263 1.1480 1.1480 1.0600 0.8876 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.53683883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36750273
PAW double counting = 5718.06954739 -5656.61805844
entropy T*S EENTRO = 0.01942028
eigenvalues EBANDS = -563.46806312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39927917 eV
energy without entropy = -90.41869945 energy(sigma->0) = -90.40575260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1872117E-02 (-0.3315140E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0406675 magnetization
Broyden mixing:
rms(total) = 0.55317E-02 rms(broyden)= 0.55308E-02
rms(prec ) = 0.78774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
5.0975 2.6684 2.3755 1.4206 1.0546 1.0546 1.0766 1.0766 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2828.04344455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38050184
PAW double counting = 5721.22311334 -5659.77378609
entropy T*S EENTRO = 0.01936863
eigenvalues EBANDS = -562.97411526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40115129 eV
energy without entropy = -90.42051992 energy(sigma->0) = -90.40760750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1509601E-02 (-0.1104887E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0430708 magnetization
Broyden mixing:
rms(total) = 0.40064E-02 rms(broyden)= 0.40005E-02
rms(prec ) = 0.55037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
5.8746 2.8165 2.5839 1.7624 1.0155 1.0155 1.1289 1.1289 1.0162 0.9731
0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.90947203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36101404
PAW double counting = 5713.90284167 -5652.44835298
entropy T*S EENTRO = 0.01937459
eigenvalues EBANDS = -563.09527698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40266089 eV
energy without entropy = -90.42203548 energy(sigma->0) = -90.40911909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7232348E-03 (-0.1475430E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0428630 magnetization
Broyden mixing:
rms(total) = 0.29849E-02 rms(broyden)= 0.29847E-02
rms(prec ) = 0.37363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
6.2209 2.9489 2.3727 2.1706 1.0363 1.0363 1.1669 1.1669 0.9988 0.9988
0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.99642634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36233945
PAW double counting = 5716.40654811 -5654.95335910
entropy T*S EENTRO = 0.01938715
eigenvalues EBANDS = -563.00908420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40338412 eV
energy without entropy = -90.42277128 energy(sigma->0) = -90.40984651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3246667E-03 (-0.1049165E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0426345 magnetization
Broyden mixing:
rms(total) = 0.10888E-02 rms(broyden)= 0.10873E-02
rms(prec ) = 0.14767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.0365 3.4807 2.4384 2.3557 1.6124 1.0569 1.0569 1.1819 1.1819 1.0247
1.0247 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.94661379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35850388
PAW double counting = 5717.18367751 -5655.73007545
entropy T*S EENTRO = 0.01936956
eigenvalues EBANDS = -563.05578130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370879 eV
energy without entropy = -90.42307835 energy(sigma->0) = -90.41016531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1697670E-03 (-0.4622666E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0421081 magnetization
Broyden mixing:
rms(total) = 0.76581E-03 rms(broyden)= 0.76474E-03
rms(prec ) = 0.98027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9284
7.2609 3.9831 2.6283 2.2193 1.6111 1.0587 1.0587 1.1554 1.1554 1.1099
1.1099 0.9685 0.8589 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.99626643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36196829
PAW double counting = 5719.83372027 -5658.38099957
entropy T*S EENTRO = 0.01935580
eigenvalues EBANDS = -563.00886772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40387856 eV
energy without entropy = -90.42323436 energy(sigma->0) = -90.41033049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2976350E-04 (-0.4161860E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0421438 magnetization
Broyden mixing:
rms(total) = 0.63945E-03 rms(broyden)= 0.63938E-03
rms(prec ) = 0.80065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.5190 4.0609 2.5459 2.1530 1.9980 1.0747 1.0747 1.2851 1.2851 1.2160
1.2160 1.0234 0.9249 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.98370718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36119939
PAW double counting = 5719.24698423 -5657.79414947
entropy T*S EENTRO = 0.01936948
eigenvalues EBANDS = -563.02081557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40390832 eV
energy without entropy = -90.42327780 energy(sigma->0) = -90.41036482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4779556E-04 (-0.9145318E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0422084 magnetization
Broyden mixing:
rms(total) = 0.41573E-03 rms(broyden)= 0.41557E-03
rms(prec ) = 0.53524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.6539 4.3672 2.7827 2.7827 2.1322 1.5511 1.0629 1.0629 1.0551 1.0551
1.0890 1.0890 0.8977 0.8500 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.96932931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36083187
PAW double counting = 5718.02672591 -5656.57381882
entropy T*S EENTRO = 0.01938087
eigenvalues EBANDS = -563.03495744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40395612 eV
energy without entropy = -90.42333699 energy(sigma->0) = -90.41041641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9371235E-05 (-0.4988996E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0422084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.13205961
-Hartree energ DENC = -2827.96107047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36043125
PAW double counting = 5717.76934018 -5656.31629055
entropy T*S EENTRO = 0.01937178
eigenvalues EBANDS = -563.04295848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40396549 eV
energy without entropy = -90.42333726 energy(sigma->0) = -90.41042275
--------------------------------------------------------------------------------------------------------
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 -79.6866 2 -79.6890 3 -79.6180 4 -79.6421 5 -93.0878
6 -93.1148 7 -92.9761 8 -92.8406 9 -39.6447 10 -39.6160
11 -39.6335 12 -39.6331 13 -39.5615 14 -39.6398 15 -39.8090
16 -39.7760 17 -39.8349 18 -44.0267
E-fermi : -5.7880 XC(G=0): -2.6678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2024 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.037 -0.015 0.006 0.046 0.018 -0.008
-16.763 20.569 0.047 0.019 -0.008 -0.059 -0.023 0.010
-0.037 0.047 -10.249 0.024 -0.045 12.660 -0.032 0.060
-0.015 0.019 0.024 -10.259 0.068 -0.032 12.673 -0.091
0.006 -0.008 -0.045 0.068 -10.333 0.060 -0.091 12.772
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0.018 -0.023 -0.032 12.673 -0.091 0.043 -15.575 0.122
-0.008 0.010 0.060 -0.091 12.772 -0.080 0.122 -15.708
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.127 0.051 -0.021 0.051 0.020 -0.009
0.579 0.140 0.119 0.047 -0.020 0.023 0.009 -0.004
0.127 0.119 2.279 -0.046 0.089 0.284 -0.032 0.061
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-0.009 -0.004 0.061 -0.093 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.66238 915.61375 -28.82143 -7.29712 -148.91539 -598.71331
Hartree 724.05576 1346.55531 757.36441 -39.37884 -87.54984 -430.30613
E(xc) -204.20071 -203.46508 -204.35956 0.18380 -0.14981 -0.30037
Local -1275.54044 -2814.42544 -1321.86576 59.43103 229.71392 1016.34387
n-local 16.74697 16.59948 16.05326 0.17085 -0.36295 -0.26963
augment 7.26304 6.38063 8.12192 -0.78173 0.34400 0.45452
Kinetic 749.78668 722.10674 762.81850 -12.25510 6.97654 12.60573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0180323 -3.1015639 -3.1555940 0.0728837 0.0564656 -0.1853139
in kB -4.8354229 -4.9692554 -5.0558212 0.1167726 0.0904679 -0.2969057
external PRESSURE = -4.9534998 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.167E+03 0.504E+02 0.458E+02 -.182E+03 -.564E+02 -.252E+01 0.151E+02 0.592E+01 -.204E-04 -.134E-03 0.515E-03
-.149E+02 -.403E+02 0.127E+03 -.947E+00 0.357E+02 -.138E+03 0.158E+02 0.453E+01 0.104E+02 0.875E-03 0.425E-03 -.351E-05
0.166E+02 0.655E+02 -.160E+03 -.538E+01 -.697E+02 0.175E+03 -.113E+02 0.432E+01 -.153E+02 0.221E-04 -.614E-03 0.252E-03
0.105E+03 -.142E+03 0.516E+02 -.133E+03 0.137E+03 -.747E+02 0.285E+02 0.509E+01 0.231E+02 -.714E-03 0.610E-03 -.174E-03
0.998E+02 0.143E+03 -.211E+01 -.102E+03 -.145E+03 0.188E+01 0.262E+01 0.237E+01 0.228E+00 -.107E-02 -.310E-03 0.102E-02
-.158E+03 0.601E+02 0.321E+02 0.162E+03 -.609E+02 -.321E+02 -.382E+01 0.787E+00 0.870E-03 0.128E-02 0.109E-03 -.112E-03
0.868E+02 -.471E+02 -.141E+03 -.885E+02 0.489E+02 0.144E+03 0.177E+01 -.183E+01 -.246E+01 -.822E-04 0.486E-03 -.496E-03
-.456E+02 -.142E+03 0.473E+02 0.461E+02 0.146E+03 -.475E+02 -.417E+00 -.318E+01 0.217E+00 0.886E-04 0.690E-03 -.382E-04
0.529E+01 0.448E+02 -.232E+02 -.507E+01 -.476E+02 0.248E+02 -.213E+00 0.275E+01 -.158E+01 -.892E-04 -.100E-03 0.912E-04
0.441E+02 0.163E+02 0.266E+02 -.466E+02 -.163E+02 -.285E+02 0.251E+01 -.333E-01 0.190E+01 -.961E-04 -.570E-04 0.956E-04
-.301E+02 0.278E+02 0.355E+02 0.314E+02 -.294E+02 -.379E+02 -.129E+01 0.169E+01 0.239E+01 0.951E-04 -.789E-04 -.544E-04
-.441E+02 -.222E+00 -.273E+02 0.462E+02 0.809E+00 0.295E+02 -.206E+01 -.588E+00 -.228E+01 0.102E-03 -.123E-04 0.601E-04
0.488E+02 -.443E+00 -.181E+02 -.520E+02 0.676E-01 0.184E+02 0.317E+01 0.317E+00 -.324E+00 -.682E-04 0.134E-04 0.398E-05
-.945E+01 -.188E+02 -.452E+02 0.109E+02 0.199E+02 0.478E+02 -.141E+01 -.102E+01 -.263E+01 0.406E-05 0.698E-04 0.576E-04
0.240E+02 -.290E+02 0.222E+02 -.268E+02 0.304E+02 -.232E+02 0.269E+01 -.137E+01 0.928E+00 0.896E-05 0.878E-04 0.107E-05
-.304E+02 -.196E+02 0.283E+02 0.326E+02 0.202E+02 -.303E+02 -.226E+01 -.654E+00 0.203E+01 0.432E-05 0.755E-04 -.324E-04
-.213E+02 -.284E+02 -.249E+02 0.221E+02 0.295E+02 0.276E+02 -.818E+00 -.107E+01 -.271E+01 -.806E-05 0.867E-04 0.424E-04
-.575E+02 -.774E+02 0.267E+00 0.639E+02 0.830E+02 -.686E+00 -.626E+01 -.558E+01 0.487E+00 -.540E-03 -.325E-03 0.454E-04
-----------------------------------------------------------------------------------------------
-.247E+02 -.216E+02 -.203E+02 -.426E-13 0.000E+00 -.548E-13 0.247E+02 0.216E+02 0.203E+02 -.209E-03 0.102E-02 0.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63568 2.54568 4.90906 0.020240 0.013781 -0.055698
5.28825 4.86737 3.69574 0.020809 -0.024362 -0.012126
3.18518 3.60835 6.92641 -0.043411 0.073704 0.009464
2.66975 6.14156 6.01976 -0.119327 -0.004215 -0.021044
3.28395 2.39664 5.82326 -0.022079 -0.010576 0.003605
5.85782 3.44850 4.29687 -0.010565 -0.024943 0.018367
2.50334 5.07121 7.26785 0.004563 -0.016466 -0.036620
5.52117 6.49681 3.61392 0.059024 -0.036599 0.013261
3.38366 1.10993 6.56058 0.007294 0.000408 0.012533
2.09246 2.41538 4.92591 0.020288 0.017350 0.010597
6.46067 2.66558 3.18701 0.009766 0.012724 0.010585
6.84140 3.73727 5.38287 -0.010923 0.000691 -0.028669
1.03474 4.91079 7.42284 0.008629 -0.056919 0.030475
3.17322 5.56161 8.50465 -0.012797 0.020409 -0.016692
4.25448 7.14520 3.18100 -0.040842 -0.006113 -0.013248
6.60787 6.81080 2.63982 -0.008946 0.019715 0.026067
5.90359 7.02214 4.96533 -0.019340 0.008684 -0.017855
3.40365 6.77036 5.98770 0.137618 0.012726 0.066996
-----------------------------------------------------------------------------------
total drift: 0.030696 -0.020326 0.005661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4039654886 eV
energy without entropy= -90.4233372644 energy(sigma->0) = -90.41042275
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.219
2 1.234 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.951 0.010 4.204
5 0.671 0.958 0.309 1.937
6 0.670 0.957 0.309 1.936
7 0.674 0.959 0.298 1.932
8 0.687 0.979 0.204 1.869
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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
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 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.035
User time (sec): 159.123
System time (sec): 0.912
Elapsed time (sec): 160.619
Maximum memory used (kb): 892136.
Average memory used (kb): N/A
Minor page faults: 176442
Major page faults: 0
Voluntary context switches: 4831