iterations/neb0_image04_iter71_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 2024.09.29 23:47:24
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 0.468 0.230 0.484- 5 1.64 6 1.65
2 0.520 0.480 0.403- 6 1.64 8 1.66
3 0.326 0.363 0.674- 7 1.63 5 1.65
4 0.341 0.608 0.577- 18 0.98 7 1.65
5 0.331 0.232 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.334 0.438- 12 1.48 11 1.49 2 1.64 1 1.65
7 0.279 0.517 0.701- 14 1.49 13 1.49 3 1.63 4 1.65
8 0.522 0.646 0.405- 17 1.49 16 1.49 15 1.51 2 1.66
9 0.330 0.114 0.665- 5 1.49
10 0.213 0.234 0.483- 5 1.49
11 0.652 0.277 0.317- 6 1.49
12 0.682 0.350 0.550- 6 1.48
13 0.130 0.528 0.701- 7 1.49
14 0.338 0.562 0.829- 7 1.49
15 0.396 0.728 0.393- 8 1.51
16 0.586 0.683 0.276- 8 1.49
17 0.604 0.694 0.519- 8 1.49
18 0.305 0.692 0.542- 4 0.98
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)
0.467754260 0.229699940 0.483940950
0.520280840 0.480256170 0.402934710
0.326021770 0.363098060 0.674115350
0.340675820 0.607509820 0.576868250
0.330636420 0.231845270 0.574284590
0.586446220 0.334193620 0.438142650
0.278803780 0.517335720 0.700749180
0.522328390 0.645761530 0.404898810
0.329928880 0.113780260 0.664545050
0.213289520 0.234157500 0.482519720
0.651662150 0.277242720 0.317492340
0.682483260 0.350146570 0.550202140
0.130045990 0.528381640 0.700991800
0.338142870 0.562352920 0.829456830
0.396400900 0.727756680 0.392813840
0.585791790 0.683122660 0.275530590
0.604334240 0.694080340 0.519338450
0.305059020 0.691796540 0.542232720
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)
0.46775426 0.22969994 0.48394095
0.52028084 0.48025617 0.40293471
0.32602177 0.36309806 0.67411535
0.34067582 0.60750982 0.57686825
0.33063642 0.23184527 0.57428459
0.58644622 0.33419362 0.43814265
0.27880378 0.51733572 0.70074918
0.52232839 0.64576153 0.40489881
0.32992888 0.11378026 0.66454505
0.21328952 0.23415750 0.48251972
0.65166215 0.27724272 0.31749234
0.68248326 0.35014657 0.55020214
0.13004599 0.52838164 0.70099180
0.33814287 0.56235292 0.82945683
0.39640090 0.72775668 0.39281384
0.58579179 0.68312266 0.27553059
0.60433424 0.69408034 0.51933845
0.30505902 0.69179654 0.54223272
position of ions in cartesian coordinates (Angst):
4.67754260 2.29699940 4.83940950
5.20280840 4.80256170 4.02934710
3.26021770 3.63098060 6.74115350
3.40675820 6.07509820 5.76868250
3.30636420 2.31845270 5.74284590
5.86446220 3.34193620 4.38142650
2.78803780 5.17335720 7.00749180
5.22328390 6.45761530 4.04898810
3.29928880 1.13780260 6.64545050
2.13289520 2.34157500 4.82519720
6.51662150 2.77242720 3.17492340
6.82483260 3.50146570 5.50202140
1.30045990 5.28381640 7.00991800
3.38142870 5.62352920 8.29456830
3.96400900 7.27756680 3.92813840
5.85791790 6.83122660 2.75530590
6.04334240 6.94080340 5.19338450
3.05059020 6.91796540 5.42232720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 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 : 632
total energy-change (2. order) : 0.3706058E+03 (-0.1431256E+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 = 1054.72823217
-Hartree energ DENC = -2847.84534368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25782096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01167329
eigenvalues EBANDS = -269.24810247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.60575168 eV
energy without entropy = 370.61742496 energy(sigma->0) = 370.60964277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3660120E+03 (-0.3533265E+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 = 1054.72823217
-Hartree energ DENC = -2847.84534368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25782096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00313254
eigenvalues EBANDS = -635.27494438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.59371559 eV
energy without entropy = 4.59058305 energy(sigma->0) = 4.59267141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9984657E+02 (-0.9952993E+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 = 1054.72823217
-Hartree energ DENC = -2847.84534368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25782096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02994090
eigenvalues EBANDS = -735.14832608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.25285775 eV
energy without entropy = -95.28279864 energy(sigma->0) = -95.26283805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4471619E+01 (-0.4459821E+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 = 1054.72823217
-Hartree energ DENC = -2847.84534368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25782096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03666643
eigenvalues EBANDS = -739.62667059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.72447672 eV
energy without entropy = -99.76114316 energy(sigma->0) = -99.73669887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8685672E-01 (-0.8681569E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6712802 magnetization
Broyden mixing:
rms(total) = 0.22153E+01 rms(broyden)= 0.22143E+01
rms(prec ) = 0.27220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -2847.84534368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25782096
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03639014
eigenvalues EBANDS = -739.71325101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81133344 eV
energy without entropy = -99.84772358 energy(sigma->0) = -99.82346349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8465401E+01 (-0.2996085E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1170808 magnetization
Broyden mixing:
rms(total) = 0.11550E+01 rms(broyden)= 0.11546E+01
rms(prec ) = 0.12912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
1.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -2949.90902052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88279189
PAW double counting = 3097.11826127 -3035.51962897
entropy T*S EENTRO = 0.02452070
eigenvalues EBANDS = -634.30624064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34593291 eV
energy without entropy = -91.37045361 energy(sigma->0) = -91.35410648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8508289E+00 (-0.1723305E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0297756 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
1.1271 1.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -2976.61359213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97371987
PAW double counting = 4709.32229095 -4647.84936691
entropy T*S EENTRO = 0.02057872
eigenvalues EBANDS = -608.71211787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49510400 eV
energy without entropy = -90.51568272 energy(sigma->0) = -90.50196357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4008793E+00 (-0.5676671E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0515877 magnetization
Broyden mixing:
rms(total) = 0.16359E+00 rms(broyden)= 0.16358E+00
rms(prec ) = 0.22872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1848 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -2992.11101067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22055768
PAW double counting = 5423.18666005 -5361.71881142
entropy T*S EENTRO = 0.01825423
eigenvalues EBANDS = -594.05325795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09422472 eV
energy without entropy = -90.11247895 energy(sigma->0) = -90.10030946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9351802E-01 (-0.1335668E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0551536 magnetization
Broyden mixing:
rms(total) = 0.43715E-01 rms(broyden)= 0.43692E-01
rms(prec ) = 0.91546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.4023 1.1088 1.1088 1.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3008.29399031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22253129
PAW double counting = 5705.36826938 -5643.95246614
entropy T*S EENTRO = 0.01532534
eigenvalues EBANDS = -578.72375962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00070669 eV
energy without entropy = -90.01603203 energy(sigma->0) = -90.00581514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9642295E-02 (-0.5682819E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0432662 magnetization
Broyden mixing:
rms(total) = 0.34780E-01 rms(broyden)= 0.34766E-01
rms(prec ) = 0.59052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
2.3880 2.3880 0.9366 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3018.23378863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62810019
PAW double counting = 5741.48163994 -5680.08131867
entropy T*S EENTRO = 0.01359988
eigenvalues EBANDS = -569.16268048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99106440 eV
energy without entropy = -90.00466428 energy(sigma->0) = -89.99559769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3947224E-02 (-0.1293721E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0493561 magnetization
Broyden mixing:
rms(total) = 0.13590E-01 rms(broyden)= 0.13584E-01
rms(prec ) = 0.32114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.6741 2.1380 0.9588 1.3202 1.1779 1.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3019.14345206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53354907
PAW double counting = 5668.68145139 -5607.23421412
entropy T*S EENTRO = 0.01371165
eigenvalues EBANDS = -568.20944091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99501162 eV
energy without entropy = -90.00872327 energy(sigma->0) = -89.99958217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2251872E-02 (-0.4116766E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0506089 magnetization
Broyden mixing:
rms(total) = 0.12946E-01 rms(broyden)= 0.12944E-01
rms(prec ) = 0.23572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
2.7131 2.7131 0.9455 1.2204 1.2204 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3021.82096633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62346437
PAW double counting = 5679.03062044 -5617.57799441
entropy T*S EENTRO = 0.01358203
eigenvalues EBANDS = -565.62935296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99726350 eV
energy without entropy = -90.01084552 energy(sigma->0) = -90.00179084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3815150E-02 (-0.1931875E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0484303 magnetization
Broyden mixing:
rms(total) = 0.69028E-02 rms(broyden)= 0.69007E-02
rms(prec ) = 0.13865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7500
4.0418 2.5147 2.2202 0.9305 1.0661 1.0661 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3023.07987975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62808038
PAW double counting = 5671.87553768 -5610.42090832
entropy T*S EENTRO = 0.01322239
eigenvalues EBANDS = -564.38051439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00107865 eV
energy without entropy = -90.01430104 energy(sigma->0) = -90.00548611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3268201E-02 (-0.1077206E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0475480 magnetization
Broyden mixing:
rms(total) = 0.55993E-02 rms(broyden)= 0.55977E-02
rms(prec ) = 0.87383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
4.6534 2.4463 2.4463 1.1703 1.1703 1.1087 0.8958 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.46882881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66396408
PAW double counting = 5682.98543158 -5621.53018367
entropy T*S EENTRO = 0.01315877
eigenvalues EBANDS = -563.03127216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00434685 eV
energy without entropy = -90.01750562 energy(sigma->0) = -90.00873310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2609474E-02 (-0.3894221E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0473220 magnetization
Broyden mixing:
rms(total) = 0.34635E-02 rms(broyden)= 0.34628E-02
rms(prec ) = 0.54301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
5.7814 2.7216 2.1983 1.7048 1.0844 1.0844 1.1191 1.1191 0.9299 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.77847279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66572438
PAW double counting = 5680.52327740 -5619.06997294
entropy T*S EENTRO = 0.01322235
eigenvalues EBANDS = -562.72411810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00695632 eV
energy without entropy = -90.02017867 energy(sigma->0) = -90.01136377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1382638E-02 (-0.4281834E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0486860 magnetization
Broyden mixing:
rms(total) = 0.29913E-02 rms(broyden)= 0.29890E-02
rms(prec ) = 0.41649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9376
6.1418 3.0953 2.5225 1.9791 1.1106 1.1106 1.1779 1.1779 1.1672 0.9155
0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.62101354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64872879
PAW double counting = 5675.39328658 -5613.93717435
entropy T*S EENTRO = 0.01327369
eigenvalues EBANDS = -562.86882349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00833896 eV
energy without entropy = -90.02161265 energy(sigma->0) = -90.01276352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.8853163E-03 (-0.1769173E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0485606 magnetization
Broyden mixing:
rms(total) = 0.12912E-02 rms(broyden)= 0.12904E-02
rms(prec ) = 0.16999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
6.9553 3.6061 2.5367 2.2316 1.4469 1.0977 1.0977 1.1355 1.1355 0.9321
0.9321 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.67414792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64906348
PAW double counting = 5678.30487634 -5616.84988338
entropy T*S EENTRO = 0.01321386
eigenvalues EBANDS = -562.81573002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00922428 eV
energy without entropy = -90.02243813 energy(sigma->0) = -90.01362889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2599763E-03 (-0.3569352E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0484529 magnetization
Broyden mixing:
rms(total) = 0.68567E-03 rms(broyden)= 0.68535E-03
rms(prec ) = 0.90812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0550
7.3578 3.9814 2.5435 2.5435 1.8961 1.0883 1.0883 1.1598 1.1598 1.0279
1.0279 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.65001442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64763016
PAW double counting = 5678.88583393 -5617.43099108
entropy T*S EENTRO = 0.01322866
eigenvalues EBANDS = -562.83855487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00948425 eV
energy without entropy = -90.02271291 energy(sigma->0) = -90.01389380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.1439677E-03 (-0.2419328E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0482106 magnetization
Broyden mixing:
rms(total) = 0.48260E-03 rms(broyden)= 0.48235E-03
rms(prec ) = 0.60301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0498
7.4891 4.3930 2.6802 2.3877 2.0221 1.5217 1.1002 1.1002 1.1480 1.1480
0.9826 0.9826 0.8711 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.65601761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64875451
PAW double counting = 5680.33905800 -5618.88445929
entropy T*S EENTRO = 0.01323190
eigenvalues EBANDS = -562.83357908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00962822 eV
energy without entropy = -90.02286012 energy(sigma->0) = -90.01403885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3728543E-04 (-0.3065054E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0482234 magnetization
Broyden mixing:
rms(total) = 0.32878E-03 rms(broyden)= 0.32876E-03
rms(prec ) = 0.40089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0739
7.6893 4.7138 2.6120 2.6120 2.3253 1.8068 1.0949 1.0949 1.1524 1.1524
1.0302 1.0302 0.9583 0.9583 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.64809013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64831908
PAW double counting = 5679.96740177 -5618.51263543
entropy T*S EENTRO = 0.01322889
eigenvalues EBANDS = -562.84127305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00966551 eV
energy without entropy = -90.02289439 energy(sigma->0) = -90.01407513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2001386E-04 (-0.3800783E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0483088 magnetization
Broyden mixing:
rms(total) = 0.99800E-04 rms(broyden)= 0.99652E-04
rms(prec ) = 0.13288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0359
7.7961 4.8253 2.8928 2.6958 2.2133 1.8377 1.0885 1.0885 1.1427 1.1427
1.0280 1.0280 0.9103 0.9103 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.63912905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64777103
PAW double counting = 5679.29251887 -5617.83753677
entropy T*S EENTRO = 0.01323175
eigenvalues EBANDS = -562.84992471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00968552 eV
energy without entropy = -90.02291726 energy(sigma->0) = -90.01409610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3280480E-05 (-0.1017172E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0483088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.72823217
-Hartree energ DENC = -3024.63947698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64778060
PAW double counting = 5679.16502183 -5617.71003050
entropy T*S EENTRO = 0.01323402
eigenvalues EBANDS = -562.84960114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00968880 eV
energy without entropy = -90.02292282 energy(sigma->0) = -90.01410014
--------------------------------------------------------------------------------------------------------
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 -79.6250 2 -79.4172 3 -79.7570 4 -79.9943 5 -93.1489
6 -93.0044 7 -93.1842 8 -92.5798 9 -39.6780 10 -39.6827
11 -39.5895 12 -39.5495 13 -39.7752 14 -39.7001 15 -39.5867
16 -39.0165 17 -39.4768 18 -44.1662
E-fermi : -5.5715 XC(G=0): -2.6169 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4773 2.00000
2 -24.0047 2.00000
3 -23.6250 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.746 20.547 0.063 0.028 -0.012 -0.079 -0.035 0.015
-0.049 0.063 -10.247 0.015 -0.041 12.657 -0.020 0.054
-0.022 0.028 0.015 -10.242 0.062 -0.020 12.650 -0.083
0.010 -0.012 -0.041 0.062 -10.321 0.054 -0.083 12.756
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total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.173 0.074 -0.033 0.070 0.030 -0.014
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0.173 0.161 2.286 -0.033 0.080 0.294 -0.021 0.056
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-0.014 -0.006 0.056 -0.084 0.395 0.016 -0.023 0.072
------------------------ 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 -64.80924 1235.22286 -115.68753 -61.84680 -105.03687 -688.26349
Hartree 709.19483 1616.03165 699.42639 -33.42642 -56.57427 -491.39519
E(xc) -204.44812 -203.47869 -204.51590 -0.07645 -0.23815 -0.51294
Local -1232.49752 -3393.18386 -1179.00267 87.88704 152.59924 1167.66935
n-local 15.18790 15.83597 16.40638 -1.35902 0.20957 1.03718
augment 7.93972 5.95949 8.09103 0.64844 0.47891 0.32719
Kinetic 759.82050 712.05548 766.00939 9.33230 8.16154 9.75585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0788568 -4.0240527 -1.7398664 1.1590957 -0.4000257 -1.3820492
in kB -3.3306973 -6.4472460 -2.7875744 1.8570769 -0.6409121 -2.2142879
external PRESSURE = -4.1885059 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
-----------------------------------------------------------------------------------------------
-.474E+02 0.200E+03 0.672E+02 0.513E+02 -.221E+03 -.761E+02 -.395E+01 0.201E+02 0.897E+01 0.100E-03 -.233E-03 -.926E-04
-.506E+02 -.359E+02 0.140E+03 0.380E+02 0.326E+02 -.147E+03 0.124E+02 0.327E+01 0.736E+01 0.554E-03 0.149E-03 -.444E-04
0.513E+02 0.720E+02 -.171E+03 -.426E+02 -.781E+02 0.186E+03 -.871E+01 0.602E+01 -.143E+02 -.313E-03 -.156E-03 0.227E-04
0.435E+02 -.136E+03 -.102E+02 -.187E+02 0.120E+03 0.159E+00 -.250E+02 0.164E+02 0.101E+02 -.181E-03 0.333E-03 0.243E-03
0.114E+03 0.143E+03 -.108E+02 -.116E+03 -.146E+03 0.106E+02 0.245E+01 0.246E+01 0.304E+00 -.327E-03 -.240E-03 0.648E-04
-.172E+03 0.607E+02 0.451E+02 0.176E+03 -.611E+02 -.449E+02 -.384E+01 0.692E+00 -.332E+00 0.530E-03 -.429E-03 -.491E-04
0.108E+03 -.667E+02 -.148E+03 -.110E+03 0.683E+02 0.150E+03 0.195E+01 -.168E+01 -.212E+01 -.178E-03 0.976E-04 0.240E-03
-.515E+02 -.146E+03 0.583E+02 0.556E+02 0.151E+03 -.609E+02 -.377E+01 -.513E+01 0.215E+01 0.105E-03 0.771E-03 -.102E-03
0.949E+01 0.424E+02 -.287E+02 -.948E+01 -.450E+02 0.306E+02 0.785E-02 0.251E+01 -.197E+01 -.385E-04 -.412E-04 -.301E-04
0.458E+02 0.160E+02 0.268E+02 -.482E+02 -.159E+02 -.287E+02 0.248E+01 -.488E-01 0.196E+01 -.237E-04 -.396E-04 0.123E-04
-.325E+02 0.217E+02 0.393E+02 0.339E+02 -.229E+02 -.420E+02 -.140E+01 0.122E+01 0.261E+01 0.532E-04 -.605E-04 -.128E-04
-.467E+02 0.376E+01 -.281E+02 0.489E+02 -.341E+01 0.306E+02 -.204E+01 -.341E+00 -.240E+01 0.648E-04 -.292E-04 -.175E-04
0.507E+02 -.939E+01 -.139E+02 -.539E+02 0.960E+01 0.139E+02 0.313E+01 -.221E+00 -.673E-02 -.700E-05 -.356E-05 0.392E-04
-.673E+01 -.189E+02 -.488E+02 0.799E+01 0.198E+02 0.516E+02 -.129E+01 -.976E+00 -.276E+01 -.376E-04 0.245E-04 0.187E-04
0.209E+02 -.371E+02 0.251E+02 -.231E+02 0.386E+02 -.257E+02 0.233E+01 -.167E+01 0.400E+00 0.695E-04 0.625E-04 -.195E-04
-.214E+02 -.226E+02 0.387E+02 0.230E+02 0.234E+02 -.415E+02 -.125E+01 -.782E+00 0.269E+01 -.727E-06 0.694E-04 0.224E-04
-.351E+02 -.288E+02 -.221E+02 0.368E+02 0.299E+02 0.245E+02 -.172E+01 -.101E+01 -.240E+01 -.249E-04 0.551E-04 -.603E-04
0.462E+02 -.922E+02 0.277E+02 -.490E+02 0.988E+02 -.304E+02 0.274E+01 -.697E+01 0.305E+01 -.185E-04 0.125E-03 -.140E-04
-----------------------------------------------------------------------------------------------
0.255E+02 -.339E+02 -.133E+02 -.568E-13 -.711E-13 0.213E-13 -.255E+02 0.339E+02 0.133E+02 0.327E-03 0.456E-03 0.221E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67754 2.29700 4.83941 -0.059696 -0.009561 0.062845
5.20281 4.80256 4.02935 -0.118615 -0.005137 -0.084661
3.26022 3.63098 6.74115 -0.002831 -0.014479 -0.024913
3.40676 6.07510 5.76868 -0.160652 0.323382 0.075931
3.30636 2.31845 5.74285 -0.030261 0.073619 0.143441
5.86446 3.34194 4.38143 -0.163210 0.319537 -0.073217
2.78804 5.17336 7.00749 -0.116566 -0.008744 0.135257
5.22328 6.45762 4.04899 0.315483 0.079907 -0.398752
3.29929 1.13780 6.64545 0.015213 -0.078793 -0.100152
2.13290 2.34158 4.82520 -0.010688 -0.014081 0.016952
6.51662 2.77243 3.17492 -0.021707 -0.014626 -0.018833
6.82483 3.50147 5.50202 0.101195 0.008685 0.072744
1.30046 5.28382 7.00992 -0.011837 -0.013945 0.029764
3.38143 5.62353 8.29457 -0.031270 -0.077310 0.027428
3.96401 7.27757 3.92814 0.084094 -0.209543 -0.138429
5.85792 6.83123 2.75531 0.317953 0.007838 -0.077680
6.04334 6.94080 5.19338 -0.033175 0.064402 0.010781
3.05059 6.91797 5.42233 -0.073429 -0.431151 0.341494
-----------------------------------------------------------------------------------
total drift: 0.018257 0.009788 -0.009048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0096887994 eV
energy without entropy= -90.0229228160 energy(sigma->0) = -90.01410014
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.213
2 1.231 2.976 0.004 4.212
3 1.234 2.977 0.005 4.216
4 1.243 2.961 0.009 4.214
5 0.672 0.954 0.304 1.930
6 0.671 0.956 0.307 1.934
7 0.674 0.963 0.303 1.940
8 0.679 0.957 0.210 1.845
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 9.16 15.73 1.15 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.226
User time (sec): 158.342
System time (sec): 0.884
Elapsed time (sec): 159.450
Maximum memory used (kb): 893816.
Average memory used (kb): N/A
Minor page faults: 174418
Major page faults: 0
Voluntary context switches: 5764