./iterations/neb0_image04_iter103_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 01:16:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.234 0.490- 5 1.64 6 1.65
2 0.518 0.486 0.403- 6 1.64 8 1.65
3 0.322 0.356 0.682- 7 1.64 5 1.65
4 0.343 0.603 0.578- 18 0.97 7 1.67
5 0.329 0.228 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.528 0.651 0.401- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.330 0.103 0.657- 5 1.49
10 0.211 0.233 0.485- 5 1.50
11 0.645 0.284 0.319- 6 1.48
12 0.683 0.351 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.405 0.734 0.394- 8 1.49
16 0.594 0.682 0.270- 8 1.50
17 0.606 0.701 0.519- 8 1.50
18 0.294 0.679 0.543- 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)
0.467291930 0.234111410 0.489771030
0.518214030 0.486212660 0.403042500
0.321931480 0.356378240 0.681674320
0.343101870 0.603248450 0.577942070
0.329205510 0.228391060 0.577310270
0.583373800 0.340775340 0.440914580
0.278318090 0.512909450 0.701959500
0.528066070 0.650580160 0.400661170
0.329749750 0.102524000 0.657165900
0.211256530 0.232895590 0.485264340
0.644715130 0.284135930 0.319103310
0.683234590 0.351483660 0.551079080
0.130695690 0.532058590 0.692928490
0.341868270 0.560162620 0.826944520
0.405363520 0.734052480 0.394043760
0.594204580 0.682271170 0.270145760
0.605874960 0.701271710 0.518540760
0.293620290 0.679055420 0.542566650
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)
0.46729193 0.23411141 0.48977103
0.51821403 0.48621266 0.40304250
0.32193148 0.35637824 0.68167432
0.34310187 0.60324845 0.57794207
0.32920551 0.22839106 0.57731027
0.58337380 0.34077534 0.44091458
0.27831809 0.51290945 0.70195950
0.52806607 0.65058016 0.40066117
0.32974975 0.10252400 0.65716590
0.21125653 0.23289559 0.48526434
0.64471513 0.28413593 0.31910331
0.68323459 0.35148366 0.55107908
0.13069569 0.53205859 0.69292849
0.34186827 0.56016262 0.82694452
0.40536352 0.73405248 0.39404376
0.59420458 0.68227117 0.27014576
0.60587496 0.70127171 0.51854076
0.29362029 0.67905542 0.54256665
position of ions in cartesian coordinates (Angst):
4.67291930 2.34111410 4.89771030
5.18214030 4.86212660 4.03042500
3.21931480 3.56378240 6.81674320
3.43101870 6.03248450 5.77942070
3.29205510 2.28391060 5.77310270
5.83373800 3.40775340 4.40914580
2.78318090 5.12909450 7.01959500
5.28066070 6.50580160 4.00661170
3.29749750 1.02524000 6.57165900
2.11256530 2.32895590 4.85264340
6.44715130 2.84135930 3.19103310
6.83234590 3.51483660 5.51079080
1.30695690 5.32058590 6.92928490
3.41868270 5.60162620 8.26944520
4.05363520 7.34052480 3.94043760
5.94204580 6.82271170 2.70145760
6.05874960 7.01271710 5.18540760
2.93620290 6.79055420 5.42566650
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4059 (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) : 0.3701309E+03 (-0.1431195E+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 = 1045.18363908
-Hartree energ DENC = -2838.58368533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19735590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00135047
eigenvalues EBANDS = -269.39253220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.13094592 eV
energy without entropy = 370.12959544 energy(sigma->0) = 370.13049576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662745E+03 (-0.3542659E+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 = 1045.18363908
-Hartree energ DENC = -2838.58368533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19735590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00339167
eigenvalues EBANDS = -635.66910213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85641718 eV
energy without entropy = 3.85302551 energy(sigma->0) = 3.85528663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9911840E+02 (-0.9879778E+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 = 1045.18363908
-Hartree energ DENC = -2838.58368533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19735590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02283810
eigenvalues EBANDS = -734.80694918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26198344 eV
energy without entropy = -95.28482154 energy(sigma->0) = -95.26959614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4550291E+01 (-0.4539671E+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 = 1045.18363908
-Hartree energ DENC = -2838.58368533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19735590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03426905
eigenvalues EBANDS = -739.36867099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81227429 eV
energy without entropy = -99.84654334 energy(sigma->0) = -99.82369731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8927270E-01 (-0.8923171E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6666972 magnetization
Broyden mixing:
rms(total) = 0.22132E+01 rms(broyden)= 0.22122E+01
rms(prec ) = 0.27215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -2838.58368533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19735590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03349703
eigenvalues EBANDS = -739.45717167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90154699 eV
energy without entropy = -99.93504402 energy(sigma->0) = -99.91271267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8489275E+01 (-0.2992801E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1122545 magnetization
Broyden mixing:
rms(total) = 0.11584E+01 rms(broyden)= 0.11580E+01
rms(prec ) = 0.12947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -2940.72312682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82969759
PAW double counting = 3095.14799726 -3033.54392494
entropy T*S EENTRO = 0.02332353
eigenvalues EBANDS = -633.96502856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41227166 eV
energy without entropy = -91.43559520 energy(sigma->0) = -91.42004617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8522472E+00 (-0.1721758E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0260313 magnetization
Broyden mixing:
rms(total) = 0.47894E+00 rms(broyden)= 0.47887E+00
rms(prec ) = 0.58798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.1255 1.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -2967.53650557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92843102
PAW double counting = 4707.88017292 -4646.39426059
entropy T*S EENTRO = 0.01945449
eigenvalues EBANDS = -608.27610697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56002442 eV
energy without entropy = -90.57947891 energy(sigma->0) = -90.56650925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3980601E+00 (-0.5578436E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0470665 magnetization
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16337E+00
rms(prec ) = 0.22876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1874 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -2983.31382866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18561089
PAW double counting = 5425.27328115 -5363.79419577
entropy T*S EENTRO = 0.01617475
eigenvalues EBANDS = -593.34779692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16196428 eV
energy without entropy = -90.17813904 energy(sigma->0) = -90.16735587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9431365E-01 (-0.1316749E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0506507 magnetization
Broyden mixing:
rms(total) = 0.43745E-01 rms(broyden)= 0.43723E-01
rms(prec ) = 0.91677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.4123 1.1070 1.1070 1.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -2999.51086558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18659048
PAW double counting = 5707.34151474 -5645.91381621
entropy T*S EENTRO = 0.01372855
eigenvalues EBANDS = -578.00359290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06765063 eV
energy without entropy = -90.08137918 energy(sigma->0) = -90.07222682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9396470E-02 (-0.5973076E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0387471 magnetization
Broyden mixing:
rms(total) = 0.35466E-01 rms(broyden)= 0.35450E-01
rms(prec ) = 0.59819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.3208 2.3208 0.9377 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3009.43932474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58949300
PAW double counting = 5740.56320835 -5679.15052880
entropy T*S EENTRO = 0.01255020
eigenvalues EBANDS = -568.45244245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05825416 eV
energy without entropy = -90.07080437 energy(sigma->0) = -90.06243757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4086687E-02 (-0.1430454E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0450474 magnetization
Broyden mixing:
rms(total) = 0.14091E-01 rms(broyden)= 0.14085E-01
rms(prec ) = 0.33516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.6317 2.1307 0.9733 1.2215 1.1834 1.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3009.97855714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48264258
PAW double counting = 5668.28080141 -5606.82166969
entropy T*S EENTRO = 0.01266382
eigenvalues EBANDS = -567.85701210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06234085 eV
energy without entropy = -90.07500467 energy(sigma->0) = -90.06656212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2061300E-02 (-0.5264259E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0464468 magnetization
Broyden mixing:
rms(total) = 0.14148E-01 rms(broyden)= 0.14144E-01
rms(prec ) = 0.25182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
2.6965 2.6965 0.9511 1.1972 1.1972 1.0897 1.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3012.81827050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57803415
PAW double counting = 5678.87963362 -5617.41451021
entropy T*S EENTRO = 0.01257294
eigenvalues EBANDS = -565.12065243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06440215 eV
energy without entropy = -90.07697509 energy(sigma->0) = -90.06859313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3273057E-02 (-0.2094395E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0443254 magnetization
Broyden mixing:
rms(total) = 0.78205E-02 rms(broyden)= 0.78186E-02
rms(prec ) = 0.15341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
3.8990 2.4338 2.2855 0.9322 1.0908 1.0908 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3014.01788396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58234094
PAW double counting = 5670.67241653 -5609.20486692
entropy T*S EENTRO = 0.01236651
eigenvalues EBANDS = -563.93083859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06767521 eV
energy without entropy = -90.08004172 energy(sigma->0) = -90.07179738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3830537E-02 (-0.1458039E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0431218 magnetization
Broyden mixing:
rms(total) = 0.65809E-02 rms(broyden)= 0.65787E-02
rms(prec ) = 0.97565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
4.3929 2.4225 2.4225 1.1757 1.1757 1.0544 0.8830 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.64232991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62609467
PAW double counting = 5685.14068694 -5623.67279369
entropy T*S EENTRO = 0.01230707
eigenvalues EBANDS = -562.35426111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07150575 eV
energy without entropy = -90.08381282 energy(sigma->0) = -90.07560810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.2373031E-02 (-0.3221851E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0426558 magnetization
Broyden mixing:
rms(total) = 0.43253E-02 rms(broyden)= 0.43247E-02
rms(prec ) = 0.65628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
5.7365 2.7120 2.1831 1.6575 1.0913 1.0913 1.1272 1.1272 0.9342 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.94586378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62762385
PAW double counting = 5681.51885232 -5620.05291011
entropy T*S EENTRO = 0.01233382
eigenvalues EBANDS = -562.05270515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07387878 eV
energy without entropy = -90.08621260 energy(sigma->0) = -90.07799005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1660828E-02 (-0.6903319E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0442435 magnetization
Broyden mixing:
rms(total) = 0.32819E-02 rms(broyden)= 0.32781E-02
rms(prec ) = 0.45906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
6.0844 2.8835 2.4466 1.8463 1.1056 1.1056 1.1649 1.1649 1.0138 0.9316
0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.82132784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61001887
PAW double counting = 5675.17646649 -5613.70759659
entropy T*S EENTRO = 0.01237706
eigenvalues EBANDS = -562.16426788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07553960 eV
energy without entropy = -90.08791666 energy(sigma->0) = -90.07966529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.9579765E-03 (-0.2085964E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0439802 magnetization
Broyden mixing:
rms(total) = 0.14173E-02 rms(broyden)= 0.14165E-02
rms(prec ) = 0.18643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
6.7676 3.5700 2.5349 2.1236 1.1059 1.1059 1.4295 1.1573 1.1573 0.9422
0.9041 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.88411603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61107347
PAW double counting = 5678.65412669 -5617.18675412
entropy T*S EENTRO = 0.01233997
eigenvalues EBANDS = -562.10195784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07649758 eV
energy without entropy = -90.08883755 energy(sigma->0) = -90.08061090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3473550E-03 (-0.5436695E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0439835 magnetization
Broyden mixing:
rms(total) = 0.83611E-03 rms(broyden)= 0.83566E-03
rms(prec ) = 0.10965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
7.3280 3.9615 2.5606 2.5283 1.7741 1.0860 1.0860 1.1369 1.1369 0.9869
0.9869 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.85268701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60847805
PAW double counting = 5678.77924474 -5617.31175122
entropy T*S EENTRO = 0.01234591
eigenvalues EBANDS = -562.13126568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07684494 eV
energy without entropy = -90.08919084 energy(sigma->0) = -90.08096024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1675517E-03 (-0.2338658E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0438289 magnetization
Broyden mixing:
rms(total) = 0.37910E-03 rms(broyden)= 0.37896E-03
rms(prec ) = 0.49413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0785
7.6578 4.4699 2.6959 2.5628 2.0039 1.5507 1.1031 1.1031 1.1583 1.1583
0.9555 0.9555 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.84190623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60864866
PAW double counting = 5679.99487862 -5618.52745755
entropy T*S EENTRO = 0.01234967
eigenvalues EBANDS = -562.14231593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07701249 eV
energy without entropy = -90.08936216 energy(sigma->0) = -90.08112905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.5583599E-04 (-0.6499385E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0437991 magnetization
Broyden mixing:
rms(total) = 0.29727E-03 rms(broyden)= 0.29722E-03
rms(prec ) = 0.34795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0559
7.7907 4.6726 2.8066 2.3776 2.3776 1.7914 1.0955 1.0955 1.1302 1.1302
0.9693 0.9693 0.9017 0.9017 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.83984959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60879935
PAW double counting = 5680.06295596 -5618.59544057
entropy T*S EENTRO = 0.01235054
eigenvalues EBANDS = -562.14467429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07706832 eV
energy without entropy = -90.08941886 energy(sigma->0) = -90.08118517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1138882E-04 (-0.2491462E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0438420 magnetization
Broyden mixing:
rms(total) = 0.19636E-03 rms(broyden)= 0.19630E-03
rms(prec ) = 0.24406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.8038 4.8212 2.9500 2.6103 2.0372 1.7915 1.1042 1.1042 1.1874 1.1874
1.1199 1.1199 0.9115 0.9115 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.83978087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60871329
PAW double counting = 5679.64585197 -5618.17822282
entropy T*S EENTRO = 0.01235231
eigenvalues EBANDS = -562.14478388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07707971 eV
energy without entropy = -90.08943203 energy(sigma->0) = -90.08119715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.5026613E-05 (-0.9725939E-07)
number of electron 49.9999970 magnetization
augmentation part 2.0438420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1045.18363908
-Hartree energ DENC = -3015.83720520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60846681
PAW double counting = 5679.35745801 -5617.88978877
entropy T*S EENTRO = 0.01235109
eigenvalues EBANDS = -562.14715696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07708474 eV
energy without entropy = -90.08943583 energy(sigma->0) = -90.08120177
--------------------------------------------------------------------------------------------------------
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 -79.6191 2 -79.4709 3 -79.7925 4 -79.8374 5 -93.1588
6 -92.9973 7 -93.1797 8 -92.5334 9 -39.6960 10 -39.6241
11 -39.5227 12 -39.5432 13 -39.8591 14 -39.7613 15 -39.5795
16 -39.1145 17 -39.3555 18 -44.1341
E-fermi : -5.5948 XC(G=0): -2.6197 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3989 2.00000
2 -23.9903 2.00000
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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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0.013 -0.017 -0.044 0.062 -10.318 0.059 -0.083 12.752
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total augmentation occupancy for first ion, spin component: 1
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-0.019 -0.008 0.060 -0.084 0.394 0.017 -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 -58.39070 1214.01859 -110.44640 -44.86344 -129.82416 -680.01446
Hartree 709.69134 1600.65877 705.48926 -21.67873 -68.92277 -492.07480
E(xc) -204.38301 -203.52987 -204.49132 -0.06212 -0.25533 -0.46398
Local -1236.87564 -3359.34785 -1190.22641 58.29567 188.31832 1162.07906
n-local 15.13429 17.00659 16.03116 -1.47173 -0.06699 1.32644
augment 7.76113 5.97617 8.08320 0.70222 0.60614 0.15999
Kinetic 757.78295 713.76652 766.08025 9.48688 10.20204 7.36484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7465895 -3.9180243 -1.9472011 0.4087538 0.0572611 -1.6229177
in kB -2.7983461 -6.2773697 -3.1197614 0.6548960 0.0917425 -2.6002020
external PRESSURE = -4.0651591 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.194E+03 0.646E+02 0.592E+02 -.213E+03 -.726E+02 -.537E+01 0.192E+02 0.794E+01 0.234E-03 -.577E-03 -.234E-03
-.452E+02 -.338E+02 0.140E+03 0.310E+02 0.304E+02 -.147E+03 0.141E+02 0.325E+01 0.732E+01 0.482E-03 0.217E-03 0.131E-03
0.562E+02 0.754E+02 -.178E+03 -.484E+02 -.822E+02 0.194E+03 -.780E+01 0.673E+01 -.161E+02 -.450E-04 -.236E-03 0.115E-03
0.330E+02 -.137E+03 -.119E+02 -.222E+01 0.123E+03 0.362E+01 -.310E+02 0.135E+02 0.856E+01 0.340E-03 0.343E-03 -.200E-04
0.113E+03 0.145E+03 -.831E+01 -.115E+03 -.148E+03 0.742E+01 0.199E+01 0.241E+01 0.933E+00 0.144E-03 -.137E-04 -.523E-05
-.169E+03 0.585E+02 0.427E+02 0.173E+03 -.593E+02 -.433E+02 -.418E+01 0.850E+00 0.611E+00 0.181E-03 -.789E-03 0.128E-03
0.108E+03 -.667E+02 -.144E+03 -.109E+03 0.692E+02 0.146E+03 0.160E+01 -.230E+01 -.190E+01 0.867E-04 -.276E-04 -.104E-03
-.562E+02 -.148E+03 0.602E+02 0.590E+02 0.153E+03 -.619E+02 -.232E+01 -.469E+01 0.163E+01 0.349E-04 0.767E-03 0.966E-05
0.920E+01 0.432E+02 -.255E+02 -.916E+01 -.457E+02 0.271E+02 -.199E-01 0.268E+01 -.170E+01 -.671E-05 -.517E-04 -.167E-04
0.454E+02 0.157E+02 0.270E+02 -.477E+02 -.156E+02 -.289E+02 0.245E+01 -.848E-01 0.192E+01 -.246E-04 -.276E-04 -.149E-04
-.319E+02 0.221E+02 0.404E+02 0.333E+02 -.234E+02 -.432E+02 -.134E+01 0.124E+01 0.268E+01 0.425E-04 -.906E-04 -.123E-04
-.469E+02 0.442E+01 -.271E+02 0.490E+02 -.409E+01 0.295E+02 -.210E+01 -.186E+00 -.232E+01 0.547E-04 -.465E-04 0.391E-06
0.511E+02 -.111E+02 -.117E+02 -.542E+02 0.114E+02 0.117E+02 0.310E+01 -.410E+00 0.229E+00 -.456E-04 0.236E-05 0.168E-04
-.801E+01 -.198E+02 -.488E+02 0.932E+01 0.207E+02 0.517E+02 -.145E+01 -.106E+01 -.270E+01 0.237E-05 0.313E-04 0.359E-04
0.205E+02 -.379E+02 0.222E+02 -.231E+02 0.396E+02 -.226E+02 0.242E+01 -.182E+01 0.197E+00 0.278E-04 0.683E-04 0.176E-04
-.220E+02 -.212E+02 0.385E+02 0.235E+02 0.218E+02 -.411E+02 -.129E+01 -.643E+00 0.267E+01 0.197E-04 0.827E-04 -.145E-04
-.336E+02 -.289E+02 -.223E+02 0.352E+02 0.298E+02 0.245E+02 -.153E+01 -.104E+01 -.242E+01 -.306E-04 0.659E-04 -.263E-04
0.588E+02 -.861E+02 0.310E+02 -.629E+02 0.925E+02 -.341E+02 0.401E+01 -.650E+01 0.318E+01 0.112E-03 -.807E-04 0.643E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.312E+02 -.107E+02 0.426E-13 -.185E-12 0.000E+00 -.287E+02 0.312E+02 0.107E+02 0.161E-02 -.363E-03 0.706E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67292 2.34111 4.89771 0.056289 0.127590 -0.082553
5.18214 4.86213 4.03042 -0.011745 -0.242259 -0.013129
3.21931 3.56378 6.81674 -0.085707 -0.069949 -0.024499
3.43102 6.03248 5.77942 -0.214892 0.012011 0.299184
3.29206 2.28391 5.77310 -0.190125 0.022522 0.043597
5.83374 3.40775 4.40915 -0.087485 0.008477 -0.031073
2.78318 5.12909 7.01960 0.107634 0.179306 -0.255377
5.28066 6.50580 4.00661 0.466454 0.301443 -0.052333
3.29750 1.02524 6.57166 0.018722 0.099128 -0.009483
2.11257 2.32896 4.85264 0.085500 0.010973 0.060298
6.44715 2.84136 3.19103 0.073620 -0.097598 -0.134400
6.83235 3.51484 5.51079 -0.007506 0.148424 0.005507
1.30696 5.32059 6.92928 -0.044497 -0.108632 0.219742
3.41868 5.60163 8.26945 -0.137002 -0.086485 0.223089
4.05364 7.34052 3.94044 -0.234916 -0.114777 -0.224532
5.94205 6.82271 2.70146 0.211939 0.023256 0.091049
6.05875 7.01272 5.18541 0.045131 -0.079937 -0.205538
2.93620 6.79055 5.42567 -0.051413 -0.133493 0.090451
-----------------------------------------------------------------------------------
total drift: -0.021465 -0.007346 0.001838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0770847386 eV
energy without entropy= -90.0894358330 energy(sigma->0) = -90.08120177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.236 2.972 0.005 4.213
4 1.245 2.954 0.010 4.210
5 0.671 0.953 0.304 1.929
6 0.670 0.957 0.307 1.934
7 0.676 0.961 0.298 1.934
8 0.681 0.964 0.211 1.856
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.731
User time (sec): 157.899
System time (sec): 0.832
Elapsed time (sec): 158.924
Maximum memory used (kb): 892780.
Average memory used (kb): N/A
Minor page faults: 156309
Major page faults: 0
Voluntary context switches: 2403