./iterations/neb0_image02_iter220_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:45:53
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 0.461 0.259 0.491- 6 1.64 5 1.64
2 0.530 0.489 0.368- 6 1.64 8 1.65
3 0.315 0.358 0.697- 5 1.64 7 1.65
4 0.264 0.611 0.603- 18 0.97 7 1.65
5 0.327 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.584 0.347 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.247 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.557 0.652 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.341 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.644 0.268 0.318- 6 1.49
12 0.684 0.376 0.537- 6 1.49
13 0.101 0.489 0.745- 7 1.48
14 0.314 0.554 0.853- 7 1.49
15 0.431 0.717 0.314- 8 1.49
16 0.667 0.681 0.263- 8 1.49
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.670 0.597- 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)
0.460733740 0.259103540 0.490874780
0.529681160 0.489152990 0.367924660
0.315358450 0.358083750 0.696708860
0.263888530 0.610904360 0.603338450
0.327400600 0.239549330 0.584252190
0.584290840 0.347106900 0.428900310
0.247391160 0.505110070 0.729201700
0.556905260 0.651552900 0.359022400
0.341485440 0.109851290 0.655831040
0.207907320 0.241201440 0.495020500
0.643834840 0.267680360 0.318276040
0.683544810 0.376435330 0.536516060
0.100714200 0.489283650 0.744829400
0.314187460 0.554273140 0.852898520
0.431377130 0.717277550 0.314199730
0.667004270 0.681009600 0.262856730
0.594088030 0.705066950 0.493867270
0.340292950 0.669874880 0.596539410
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)
0.46073374 0.25910354 0.49087478
0.52968116 0.48915299 0.36792466
0.31535845 0.35808375 0.69670886
0.26388853 0.61090436 0.60333845
0.32740060 0.23954933 0.58425219
0.58429084 0.34710690 0.42890031
0.24739116 0.50511007 0.72920170
0.55690526 0.65155290 0.35902240
0.34148544 0.10985129 0.65583104
0.20790732 0.24120144 0.49502050
0.64383484 0.26768036 0.31827604
0.68354481 0.37643533 0.53651606
0.10071420 0.48928365 0.74482940
0.31418746 0.55427314 0.85289852
0.43137713 0.71727755 0.31419973
0.66700427 0.68100960 0.26285673
0.59408803 0.70506695 0.49386727
0.34029295 0.66987488 0.59653941
position of ions in cartesian coordinates (Angst):
4.60733740 2.59103540 4.90874780
5.29681160 4.89152990 3.67924660
3.15358450 3.58083750 6.96708860
2.63888530 6.10904360 6.03338450
3.27400600 2.39549330 5.84252190
5.84290840 3.47106900 4.28900310
2.47391160 5.05110070 7.29201700
5.56905260 6.51552900 3.59022400
3.41485440 1.09851290 6.55831040
2.07907320 2.41201440 4.95020500
6.43834840 2.67680360 3.18276040
6.83544810 3.76435330 5.36516060
1.00714200 4.89283650 7.44829400
3.14187460 5.54273140 8.52898520
4.31377130 7.17277550 3.14199730
6.67004270 6.81009600 2.62856730
5.94088030 7.05066950 4.93867270
3.40292950 6.69874880 5.96539410
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
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) : 0.3665494E+03 (-0.1429636E+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 = 848.91292675
-Hartree energ DENC = -2643.43474029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82108536
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00248036
eigenvalues EBANDS = -271.47715952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.54941064 eV
energy without entropy = 366.54693029 energy(sigma->0) = 366.54858386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3651944E+03 (-0.3542138E+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 = 848.91292675
-Hartree energ DENC = -2643.43474029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82108536
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00304434
eigenvalues EBANDS = -636.67208520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.35504895 eV
energy without entropy = 1.35200461 energy(sigma->0) = 1.35403417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9698249E+02 (-0.9664679E+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 = 848.91292675
-Hartree energ DENC = -2643.43474029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82108536
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02110958
eigenvalues EBANDS = -733.67264521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62744582 eV
energy without entropy = -95.64855540 energy(sigma->0) = -95.63448235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4612100E+01 (-0.4601110E+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 = 848.91292675
-Hartree energ DENC = -2643.43474029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82108536
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02664614
eigenvalues EBANDS = -738.29028148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23954554 eV
energy without entropy = -100.26619168 energy(sigma->0) = -100.24842759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9187793E-01 (-0.9183715E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6725265 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2643.43474029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82108536
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02632613
eigenvalues EBANDS = -738.38183940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33142347 eV
energy without entropy = -100.35774960 energy(sigma->0) = -100.34019884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8656295E+01 (-0.3099115E+01)
number of electron 50.0000095 magnetization
augmentation part 2.1097132 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2746.65359764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59869992
PAW double counting = 3104.14161559 -3042.55778891
entropy T*S EENTRO = 0.02261741
eigenvalues EBANDS = -631.77475327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67512896 eV
energy without entropy = -91.69774637 energy(sigma->0) = -91.68266809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8180852E+00 (-0.1832399E+00)
number of electron 50.0000093 magnetization
augmentation part 2.0217060 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1448 1.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2772.92623136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69429956
PAW double counting = 4732.31616007 -4670.84324138
entropy T*S EENTRO = 0.02118598
eigenvalues EBANDS = -606.66729460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85704379 eV
energy without entropy = -90.87822977 energy(sigma->0) = -90.86410578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808830E+00 (-0.5535350E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0453340 magnetization
Broyden mixing:
rms(total) = 0.16961E+00 rms(broyden)= 0.16960E+00
rms(prec ) = 0.23043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2030 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2787.70977882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92165778
PAW double counting = 5437.45478088 -5375.98212361
entropy T*S EENTRO = 0.02046804
eigenvalues EBANDS = -592.72924299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47616077 eV
energy without entropy = -90.49662882 energy(sigma->0) = -90.48298346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8616995E-01 (-0.1369105E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0486811 magnetization
Broyden mixing:
rms(total) = 0.42802E-01 rms(broyden)= 0.42779E-01
rms(prec ) = 0.84931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3945 1.1052 1.1052 1.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2803.76912957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96249362
PAW double counting = 5750.28168601 -5688.86511637
entropy T*S EENTRO = 0.02002351
eigenvalues EBANDS = -577.56802596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38999082 eV
energy without entropy = -90.41001433 energy(sigma->0) = -90.39666532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5064915E-02 (-0.4882779E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0377921 magnetization
Broyden mixing:
rms(total) = 0.32731E-01 rms(broyden)= 0.32716E-01
rms(prec ) = 0.54552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.2755 2.2755 0.9269 1.1287 1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2812.61369579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33861183
PAW double counting = 5788.15304877 -5726.75136096
entropy T*S EENTRO = 0.01963609
eigenvalues EBANDS = -569.07924380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38492591 eV
energy without entropy = -90.40456200 energy(sigma->0) = -90.39147127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3737261E-02 (-0.8019723E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0411096 magnetization
Broyden mixing:
rms(total) = 0.12066E-01 rms(broyden)= 0.12064E-01
rms(prec ) = 0.30955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6706 2.0012 1.0258 1.1773 1.2160 1.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2813.18250898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26308575
PAW double counting = 5730.19068598 -5668.75304195
entropy T*S EENTRO = 0.01951239
eigenvalues EBANDS = -568.47447431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38866317 eV
energy without entropy = -90.40817556 energy(sigma->0) = -90.39516730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3002339E-02 (-0.6559940E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0446533 magnetization
Broyden mixing:
rms(total) = 0.13375E-01 rms(broyden)= 0.13366E-01
rms(prec ) = 0.23597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
2.6235 2.6235 0.9628 1.1351 1.1351 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2815.67984146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34200061
PAW double counting = 5733.09388486 -5671.64572514
entropy T*S EENTRO = 0.01921651
eigenvalues EBANDS = -566.06927883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39166551 eV
energy without entropy = -90.41088202 energy(sigma->0) = -90.39807101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2509943E-02 (-0.1863449E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0426906 magnetization
Broyden mixing:
rms(total) = 0.80492E-02 rms(broyden)= 0.80472E-02
rms(prec ) = 0.15099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
3.3241 2.5234 2.0613 0.9321 1.0852 1.0852 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2816.62702278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33659037
PAW double counting = 5717.07478213 -5655.62459962
entropy T*S EENTRO = 0.01919432
eigenvalues EBANDS = -565.12119783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39417545 eV
energy without entropy = -90.41336977 energy(sigma->0) = -90.40057356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3238908E-02 (-0.1375605E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0413691 magnetization
Broyden mixing:
rms(total) = 0.69296E-02 rms(broyden)= 0.69271E-02
rms(prec ) = 0.10176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
4.3174 2.4322 2.4322 1.1542 1.1542 1.0717 0.8938 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.14378770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37708035
PAW double counting = 5727.65143650 -5666.20119311
entropy T*S EENTRO = 0.01906052
eigenvalues EBANDS = -563.64808887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39741436 eV
energy without entropy = -90.41647488 energy(sigma->0) = -90.40376787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1739157E-02 (-0.3051008E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0405998 magnetization
Broyden mixing:
rms(total) = 0.52377E-02 rms(broyden)= 0.52369E-02
rms(prec ) = 0.75159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
5.1288 2.6584 2.4088 1.4255 1.0661 1.0661 1.0759 1.0759 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.60700385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38819647
PAW double counting = 5729.69062483 -5668.24233475
entropy T*S EENTRO = 0.01899348
eigenvalues EBANDS = -563.19570765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39915351 eV
energy without entropy = -90.41814700 energy(sigma->0) = -90.40548468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1528255E-02 (-0.1102138E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0429473 magnetization
Broyden mixing:
rms(total) = 0.42504E-02 rms(broyden)= 0.42449E-02
rms(prec ) = 0.57491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
5.8811 2.8026 2.5721 1.7623 1.0224 1.0224 1.1276 1.1276 0.9876 0.9876
0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.47959349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36940947
PAW double counting = 5722.91392571 -5661.46094585
entropy T*S EENTRO = 0.01899432
eigenvalues EBANDS = -563.31054988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40068177 eV
energy without entropy = -90.41967609 energy(sigma->0) = -90.40701321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6157592E-03 (-0.1481978E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0426573 magnetization
Broyden mixing:
rms(total) = 0.28958E-02 rms(broyden)= 0.28956E-02
rms(prec ) = 0.36311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
6.1564 2.9100 2.3660 2.0938 1.0375 1.0375 1.1632 1.1632 0.9853 0.9853
0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.55551285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37053970
PAW double counting = 5725.14578854 -5663.69421144
entropy T*S EENTRO = 0.01901758
eigenvalues EBANDS = -563.23499699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40129753 eV
energy without entropy = -90.42031511 energy(sigma->0) = -90.40763672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3113477E-03 (-0.8569702E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0425284 magnetization
Broyden mixing:
rms(total) = 0.12886E-02 rms(broyden)= 0.12878E-02
rms(prec ) = 0.17331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.0529 3.5310 2.5601 2.2484 1.5509 1.0655 1.0655 1.1575 1.1575 1.0222
1.0222 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.49879672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36646545
PAW double counting = 5725.78565735 -5664.33353893
entropy T*S EENTRO = 0.01899642
eigenvalues EBANDS = -563.28847039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40160888 eV
energy without entropy = -90.42060530 energy(sigma->0) = -90.40794102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1834455E-03 (-0.5686506E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0419693 magnetization
Broyden mixing:
rms(total) = 0.73078E-03 rms(broyden)= 0.72931E-03
rms(prec ) = 0.94982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.2647 3.9605 2.6119 2.2198 1.5822 1.0635 1.0635 1.1054 1.1054 1.1083
1.1083 0.9672 0.8868 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.55854052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37026104
PAW double counting = 5728.75340632 -5667.30230513
entropy T*S EENTRO = 0.01898946
eigenvalues EBANDS = -563.23168143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40179232 eV
energy without entropy = -90.42078178 energy(sigma->0) = -90.40812214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3356458E-04 (-0.5419329E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0419833 magnetization
Broyden mixing:
rms(total) = 0.65174E-03 rms(broyden)= 0.65166E-03
rms(prec ) = 0.81882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.4814 4.0313 2.4659 2.4659 1.8668 1.0882 1.0882 1.4334 1.1915 1.1915
1.1192 1.1192 0.9099 0.8314 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.54594358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36955687
PAW double counting = 5728.14502442 -5666.69381553
entropy T*S EENTRO = 0.01900209
eigenvalues EBANDS = -563.24372811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40182589 eV
energy without entropy = -90.42082798 energy(sigma->0) = -90.40815992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5236328E-04 (-0.1146346E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0420555 magnetization
Broyden mixing:
rms(total) = 0.37756E-03 rms(broyden)= 0.37736E-03
rms(prec ) = 0.48256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.6840 4.3881 2.7865 2.7865 2.0904 1.5746 1.0733 1.0733 1.0435 1.0435
1.1070 1.1070 0.9015 0.9015 0.9030 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.52796929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36898700
PAW double counting = 5726.77297087 -5665.32162880
entropy T*S EENTRO = 0.01901335
eigenvalues EBANDS = -563.26132932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40187825 eV
energy without entropy = -90.42089160 energy(sigma->0) = -90.40821603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7088392E-05 (-0.5057977E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0420555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.91292675
-Hartree energ DENC = -2818.52365897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36879304
PAW double counting = 5726.72208783 -5665.27063502
entropy T*S EENTRO = 0.01900110
eigenvalues EBANDS = -563.26555126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40188534 eV
energy without entropy = -90.42088643 energy(sigma->0) = -90.40821904
--------------------------------------------------------------------------------------------------------
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 -79.6773 2 -79.7009 3 -79.6155 4 -79.6619 5 -93.0756
6 -93.1086 7 -92.9826 8 -92.8500 9 -39.6364 10 -39.5934
11 -39.6235 12 -39.6269 13 -39.5826 14 -39.6441 15 -39.8134
16 -39.8114 17 -39.8558 18 -44.0352
E-fermi : -5.7871 XC(G=0): -2.6709 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2073 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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-16.762 20.568 0.043 0.019 -0.006 -0.054 -0.025 0.007
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0.004 -0.006 -0.046 0.069 -10.330 0.061 -0.092 12.768
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total augmentation occupancy for first ion, spin component: 1
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0.116 0.108 2.277 -0.049 0.092 0.283 -0.034 0.063
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-0.006 -0.003 0.063 -0.094 0.397 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -22.29430 882.48441 -11.27927 3.58924 -159.95557 -601.57042
Hartree 728.23893 1322.35633 767.94346 -32.65617 -93.27390 -429.54565
E(xc) -204.19814 -203.51062 -204.36089 0.19345 -0.17264 -0.31712
Local -1285.03402 -2758.94146 -1349.25335 42.04808 245.47419 1017.34861
n-local 16.73168 16.61094 16.18891 0.18297 -0.30524 -0.28363
augment 7.19582 6.47730 8.08047 -0.78586 0.38686 0.51590
Kinetic 748.81282 724.02792 762.07498 -12.67608 7.98133 13.79504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0141607 -2.9621265 -3.0726370 -0.1043576 0.1350351 -0.0572773
in kB -4.8292200 -4.7458519 -4.9229094 -0.1671993 0.2163502 -0.0917684
external PRESSURE = -4.8326604 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.161E+03 0.519E+02 0.424E+02 -.175E+03 -.581E+02 -.171E+01 0.138E+02 0.620E+01 0.101E-03 -.266E-04 0.659E-03
-.129E+02 -.415E+02 0.126E+03 -.330E+01 0.373E+02 -.137E+03 0.162E+02 0.424E+01 0.105E+02 0.131E-02 0.552E-03 0.536E-03
0.169E+02 0.681E+02 -.162E+03 -.624E+01 -.727E+02 0.178E+03 -.107E+02 0.476E+01 -.161E+02 0.203E-03 -.700E-03 0.389E-03
0.105E+03 -.144E+03 0.519E+02 -.135E+03 0.140E+03 -.738E+02 0.298E+02 0.368E+01 0.219E+02 -.810E-03 0.682E-03 -.295E-03
0.959E+02 0.145E+03 -.126E+01 -.986E+02 -.147E+03 0.101E+01 0.268E+01 0.221E+01 0.139E+00 -.983E-03 -.111E-03 0.124E-02
-.156E+03 0.625E+02 0.311E+02 0.160E+03 -.632E+02 -.312E+02 -.391E+01 0.517E+00 0.133E+00 0.137E-02 -.354E-03 0.198E-03
0.861E+02 -.482E+02 -.140E+03 -.878E+02 0.500E+02 0.143E+03 0.182E+01 -.181E+01 -.244E+01 0.491E-04 0.262E-03 -.597E-03
-.476E+02 -.142E+03 0.462E+02 0.480E+02 0.145E+03 -.464E+02 -.374E+00 -.327E+01 0.199E+00 0.156E-03 0.119E-02 0.235E-04
0.386E+01 0.452E+02 -.225E+02 -.357E+01 -.480E+02 0.240E+02 -.303E+00 0.276E+01 -.153E+01 -.798E-04 -.897E-04 0.107E-03
0.440E+02 0.166E+02 0.266E+02 -.465E+02 -.166E+02 -.284E+02 0.251E+01 -.358E-01 0.190E+01 -.975E-04 -.496E-04 0.108E-03
-.297E+02 0.282E+02 0.353E+02 0.310E+02 -.299E+02 -.376E+02 -.127E+01 0.171E+01 0.238E+01 0.984E-04 -.102E-03 -.361E-04
-.440E+02 -.155E+00 -.271E+02 0.461E+02 0.730E+00 0.294E+02 -.208E+01 -.602E+00 -.226E+01 0.910E-04 -.252E-04 0.745E-04
0.488E+02 -.528E+00 -.181E+02 -.520E+02 0.164E+00 0.184E+02 0.318E+01 0.320E+00 -.330E+00 -.725E-04 0.838E-05 -.350E-05
-.937E+01 -.190E+02 -.450E+02 0.108E+02 0.201E+02 0.476E+02 -.141E+01 -.102E+01 -.264E+01 0.123E-04 0.578E-04 0.448E-04
0.237E+02 -.292E+02 0.220E+02 -.265E+02 0.306E+02 -.230E+02 0.267E+01 -.138E+01 0.962E+00 0.269E-04 0.987E-04 0.229E-04
-.307E+02 -.190E+02 0.278E+02 0.330E+02 0.197E+02 -.299E+02 -.230E+01 -.621E+00 0.201E+01 -.382E-05 0.932E-04 -.220E-04
-.207E+02 -.284E+02 -.250E+02 0.215E+02 0.295E+02 0.277E+02 -.798E+00 -.110E+01 -.272E+01 -.264E-04 0.818E-04 0.319E-04
-.600E+02 -.741E+02 0.370E+01 0.666E+02 0.793E+02 -.443E+01 -.650E+01 -.523E+01 0.796E+00 -.595E-03 -.321E-03 0.694E-04
-----------------------------------------------------------------------------------------------
-.275E+02 -.189E+02 -.191E+02 0.000E+00 -.426E-13 -.790E-13 0.275E+02 0.189E+02 0.191E+02 0.756E-03 0.125E-02 0.255E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60734 2.59104 4.90875 0.081774 0.048316 -0.050064
5.29681 4.89153 3.67925 0.004569 0.099862 -0.042648
3.15358 3.58084 6.96709 -0.045568 0.174983 0.081566
2.63889 6.10904 6.03338 -0.106940 0.013181 -0.000684
3.27401 2.39549 5.84252 0.008423 -0.072940 -0.109368
5.84291 3.47107 4.28900 0.012585 -0.135028 0.060028
2.47391 5.05110 7.29202 0.031030 -0.065464 -0.027424
5.56905 6.51553 3.59022 -0.017148 -0.062522 -0.005380
3.41485 1.09851 6.55831 -0.006491 0.025792 -0.009462
2.07907 2.41201 4.95021 0.004616 -0.014716 0.026275
6.43835 2.67680 3.18276 -0.003430 -0.004072 0.020556
6.83545 3.76435 5.36516 -0.013871 -0.026885 -0.000219
1.00714 4.89284 7.44829 -0.021651 -0.044061 0.024476
3.14187 5.54273 8.52899 -0.003153 0.038947 -0.024083
4.31377 7.17278 3.14200 -0.049240 0.027050 -0.029990
6.67004 6.81010 2.62857 0.009773 0.006469 0.006402
5.94088 7.05067 4.93867 -0.003133 -0.006727 0.016161
3.40293 6.69875 5.96539 0.117856 -0.002187 0.063858
-----------------------------------------------------------------------------------
total drift: -0.005625 -0.013210 0.003533
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4018853385 eV
energy without entropy= -90.4208864336 energy(sigma->0) = -90.40821904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.243 2.950 0.010 4.203
5 0.671 0.958 0.310 1.939
6 0.670 0.958 0.310 1.938
7 0.675 0.959 0.298 1.931
8 0.687 0.980 0.203 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.181
User time (sec): 158.317
System time (sec): 0.864
Elapsed time (sec): 159.475
Maximum memory used (kb): 889920.
Average memory used (kb): N/A
Minor page faults: 158264
Major page faults: 0
Voluntary context switches: 4018