iterations/neb0_image03_iter78_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 00:06:55
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 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.527 0.478 0.388- 6 1.64 8 1.65
3 0.326 0.369 0.670- 7 1.63 5 1.64
4 0.317 0.616 0.585- 18 0.98 7 1.65
5 0.330 0.237 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.334 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.531 0.643 0.387- 16 1.48 15 1.49 17 1.49 2 1.65
9 0.328 0.117 0.659- 5 1.49
10 0.214 0.239 0.479- 5 1.49
11 0.657 0.269 0.317- 6 1.49
12 0.683 0.353 0.549- 6 1.50
13 0.124 0.514 0.722- 7 1.49
14 0.337 0.560 0.837- 7 1.49
15 0.394 0.697 0.367- 8 1.49
16 0.614 0.688 0.272- 8 1.48
17 0.594 0.694 0.512- 8 1.49
18 0.306 0.713 0.590- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467700570 0.233276810 0.482149680
0.527353090 0.478388350 0.387518320
0.326187250 0.368701730 0.670144140
0.316772430 0.615986890 0.585159570
0.330141820 0.237416110 0.572167430
0.589065410 0.333884940 0.433584560
0.271800700 0.517755660 0.709414330
0.531455230 0.643291080 0.386839410
0.328128090 0.116651690 0.659047460
0.213705100 0.239394070 0.479464940
0.657206340 0.269261210 0.317457370
0.682508280 0.353281180 0.548754790
0.123825430 0.513903390 0.721584530
0.336527330 0.559529470 0.836614380
0.394238560 0.697392620 0.366687410
0.614190950 0.687940280 0.271964570
0.593698990 0.693568340 0.512470780
0.305580550 0.712894150 0.590034350
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)
0.46770057 0.23327681 0.48214968
0.52735309 0.47838835 0.38751832
0.32618725 0.36870173 0.67014414
0.31677243 0.61598689 0.58515957
0.33014182 0.23741611 0.57216743
0.58906541 0.33388494 0.43358456
0.27180070 0.51775566 0.70941433
0.53145523 0.64329108 0.38683941
0.32812809 0.11665169 0.65904746
0.21370510 0.23939407 0.47946494
0.65720634 0.26926121 0.31745737
0.68250828 0.35328118 0.54875479
0.12382543 0.51390339 0.72158453
0.33652733 0.55952947 0.83661438
0.39423856 0.69739262 0.36668741
0.61419095 0.68794028 0.27196457
0.59369899 0.69356834 0.51247078
0.30558055 0.71289415 0.59003435
position of ions in cartesian coordinates (Angst):
4.67700570 2.33276810 4.82149680
5.27353090 4.78388350 3.87518320
3.26187250 3.68701730 6.70144140
3.16772430 6.15986890 5.85159570
3.30141820 2.37416110 5.72167430
5.89065410 3.33884940 4.33584560
2.71800700 5.17755660 7.09414330
5.31455230 6.43291080 3.86839410
3.28128090 1.16651690 6.59047460
2.13705100 2.39394070 4.79464940
6.57206340 2.69261210 3.17457370
6.82508280 3.53281180 5.48754790
1.23825430 5.13903390 7.21584530
3.36527330 5.59529470 8.36614380
3.94238560 6.97392620 3.66687410
6.14190950 6.87940280 2.71964570
5.93698990 6.93568340 5.12470780
3.05580550 7.12894150 5.90034350
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 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) : 0.3674956E+03 (-0.1432126E+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 = 976.64105017
-Hartree energ DENC = -2770.29844524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01368600
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00694614
eigenvalues EBANDS = -271.57859024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.49557253 eV
energy without entropy = 367.50251867 energy(sigma->0) = 367.49788791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3645908E+03 (-0.3520398E+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 = 976.64105017
-Hartree energ DENC = -2770.29844524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01368600
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.17774017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.90481823 eV
energy without entropy = 2.90336874 energy(sigma->0) = 2.90433506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9849870E+02 (-0.9818008E+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 = 976.64105017
-Hartree energ DENC = -2770.29844524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01368600
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02245979
eigenvalues EBANDS = -734.69745060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59388190 eV
energy without entropy = -95.61634169 energy(sigma->0) = -95.60136850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4535770E+01 (-0.4526242E+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 = 976.64105017
-Hartree energ DENC = -2770.29844524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01368600
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02831134
eigenvalues EBANDS = -739.23907261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12965236 eV
energy without entropy = -100.15796370 energy(sigma->0) = -100.13908948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8848919E-01 (-0.8845286E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6717373 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22237E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2770.29844524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01368600
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02782642
eigenvalues EBANDS = -739.32707689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21814155 eV
energy without entropy = -100.24596797 energy(sigma->0) = -100.22741703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8589721E+01 (-0.3066685E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1139648 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13006E+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 = 976.64105017
-Hartree energ DENC = -2873.45617426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70627416
PAW double counting = 3109.06907042 -3047.48617686
entropy T*S EENTRO = 0.02647915
eigenvalues EBANDS = -632.76409458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62842060 eV
energy without entropy = -91.65489975 energy(sigma->0) = -91.63724699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8495319E+00 (-0.1833834E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0256288 magnetization
Broyden mixing:
rms(total) = 0.48304E+00 rms(broyden)= 0.48297E+00
rms(prec ) = 0.59285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1427 1.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2900.60260941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82347968
PAW double counting = 4742.19867536 -4680.73965317
entropy T*S EENTRO = 0.02610895
eigenvalues EBANDS = -606.76109145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77888869 eV
energy without entropy = -90.80499764 energy(sigma->0) = -90.78759167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4052739E+00 (-0.5742148E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0488584 magnetization
Broyden mixing:
rms(total) = 0.16458E+00 rms(broyden)= 0.16457E+00
rms(prec ) = 0.23053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1930 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2916.10193852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07188088
PAW double counting = 5465.51864226 -5404.06364018
entropy T*S EENTRO = 0.02544001
eigenvalues EBANDS = -592.10020061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37361481 eV
energy without entropy = -90.39905482 energy(sigma->0) = -90.38209481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9491423E-01 (-0.1383065E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0523495 magnetization
Broyden mixing:
rms(total) = 0.43934E-01 rms(broyden)= 0.43909E-01
rms(prec ) = 0.91361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.3470 1.1171 1.1171 1.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2932.38039646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09058125
PAW double counting = 5763.65974750 -5702.25853237
entropy T*S EENTRO = 0.02478480
eigenvalues EBANDS = -576.69108666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27870058 eV
energy without entropy = -90.30348538 energy(sigma->0) = -90.28696218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7973467E-02 (-0.4736609E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0417313 magnetization
Broyden mixing:
rms(total) = 0.33534E-01 rms(broyden)= 0.33518E-01
rms(prec ) = 0.59583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.2432 2.2432 0.9069 1.1247 1.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2941.09052113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44926517
PAW double counting = 5796.99755724 -5735.61023885
entropy T*S EENTRO = 0.02468276
eigenvalues EBANDS = -568.31767366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27072711 eV
energy without entropy = -90.29540987 energy(sigma->0) = -90.27895470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3612561E-02 (-0.7314176E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0452824 magnetization
Broyden mixing:
rms(total) = 0.11447E-01 rms(broyden)= 0.11443E-01
rms(prec ) = 0.33263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.6921 2.2363 1.0354 1.0354 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2942.83363290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41662411
PAW double counting = 5744.52026980 -5683.09657658
entropy T*S EENTRO = 0.02543079
eigenvalues EBANDS = -566.58265624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27433967 eV
energy without entropy = -90.29977046 energy(sigma->0) = -90.28281660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2570330E-02 (-0.4580476E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0468823 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11779E-01
rms(prec ) = 0.23628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
2.7777 2.6968 0.9577 1.1923 1.1923 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2945.66729921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49879960
PAW double counting = 5744.27205373 -5682.83874720
entropy T*S EENTRO = 0.02532330
eigenvalues EBANDS = -563.84324158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27691000 eV
energy without entropy = -90.30223330 energy(sigma->0) = -90.28535110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4436177E-02 (-0.1932021E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0457832 magnetization
Broyden mixing:
rms(total) = 0.84938E-02 rms(broyden)= 0.84904E-02
rms(prec ) = 0.14947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
3.6633 2.5186 2.1437 0.9122 1.0751 1.0751 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2947.05681541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49593882
PAW double counting = 5728.81279365 -5667.37328692
entropy T*S EENTRO = 0.02484437
eigenvalues EBANDS = -562.46102206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28134618 eV
energy without entropy = -90.30619055 energy(sigma->0) = -90.28962764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2785600E-02 (-0.8292136E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0451066 magnetization
Broyden mixing:
rms(total) = 0.59436E-02 rms(broyden)= 0.59426E-02
rms(prec ) = 0.95086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
4.5527 2.5611 2.3176 1.1762 1.1762 1.0565 0.9171 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.25681903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52944961
PAW double counting = 5739.77983640 -5678.33990724
entropy T*S EENTRO = 0.02488803
eigenvalues EBANDS = -561.29778090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28413178 eV
energy without entropy = -90.30901980 energy(sigma->0) = -90.29242779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2684030E-02 (-0.7576122E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0450382 magnetization
Broyden mixing:
rms(total) = 0.29609E-02 rms(broyden)= 0.29569E-02
rms(prec ) = 0.51388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
5.4179 2.6433 2.2724 1.6008 1.1665 1.1665 0.9383 1.0144 1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.65447277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53199265
PAW double counting = 5737.41511872 -5675.97661749
entropy T*S EENTRO = 0.02507266
eigenvalues EBANDS = -560.90411095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28681581 eV
energy without entropy = -90.31188847 energy(sigma->0) = -90.29517336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1574142E-02 (-0.2284030E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0458608 magnetization
Broyden mixing:
rms(total) = 0.20781E-02 rms(broyden)= 0.20771E-02
rms(prec ) = 0.32585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
5.9500 3.0613 2.6094 1.8032 1.1716 1.1716 1.2215 0.9186 0.9995 1.0198
1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.57186480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51958944
PAW double counting = 5736.82003568 -5675.37945887
entropy T*S EENTRO = 0.02509379
eigenvalues EBANDS = -560.97798657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28838995 eV
energy without entropy = -90.31348374 energy(sigma->0) = -90.29675455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7938335E-03 (-0.9059482E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0457426 magnetization
Broyden mixing:
rms(total) = 0.12135E-02 rms(broyden)= 0.12132E-02
rms(prec ) = 0.17090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
6.4875 3.1196 2.3476 2.3476 1.5400 1.0267 1.0267 1.1723 1.1723 1.0806
0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.67854579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52160662
PAW double counting = 5739.08590242 -5677.64662959
entropy T*S EENTRO = 0.02508328
eigenvalues EBANDS = -560.87280209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28918378 eV
energy without entropy = -90.31426706 energy(sigma->0) = -90.29754488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3323998E-03 (-0.5682217E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0454056 magnetization
Broyden mixing:
rms(total) = 0.73119E-03 rms(broyden)= 0.73039E-03
rms(prec ) = 0.10240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
7.1083 3.7919 2.4954 2.3440 1.0286 1.0286 1.2997 1.2997 1.1511 1.1511
0.9494 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.64848898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51957216
PAW double counting = 5739.02163024 -5677.58282849
entropy T*S EENTRO = 0.02504466
eigenvalues EBANDS = -560.90064714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28951618 eV
energy without entropy = -90.31456085 energy(sigma->0) = -90.29786441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7942474E-04 (-0.6790146E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0454797 magnetization
Broyden mixing:
rms(total) = 0.43990E-03 rms(broyden)= 0.43982E-03
rms(prec ) = 0.62219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.2675 3.9111 2.4716 2.2517 1.6061 1.6061 1.0240 1.0240 1.1577 1.1577
1.2931 0.9337 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.62057411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51810208
PAW double counting = 5738.84900932 -5677.40978710
entropy T*S EENTRO = 0.02505513
eigenvalues EBANDS = -560.92760229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28959561 eV
energy without entropy = -90.31465074 energy(sigma->0) = -90.29794732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7076202E-04 (-0.1305098E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0456472 magnetization
Broyden mixing:
rms(total) = 0.36867E-03 rms(broyden)= 0.36834E-03
rms(prec ) = 0.49092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.7563 4.4123 2.6769 2.4613 2.0695 1.4518 1.1677 1.1677 0.9424 0.9714
0.9714 1.0296 1.0296 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.60853686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51775997
PAW double counting = 5738.28972393 -5676.85016557
entropy T*S EENTRO = 0.02507736
eigenvalues EBANDS = -560.93972658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28966637 eV
energy without entropy = -90.31474373 energy(sigma->0) = -90.29802549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2826651E-04 (-0.4046398E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0456203 magnetization
Broyden mixing:
rms(total) = 0.26476E-03 rms(broyden)= 0.26470E-03
rms(prec ) = 0.34197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.7491 4.5022 2.7074 2.4422 2.1370 1.4788 1.1089 1.1089 1.0168 1.0168
1.1425 1.1425 1.0147 1.0147 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.61699565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51843954
PAW double counting = 5738.42581064 -5676.98648519
entropy T*S EENTRO = 0.02507177
eigenvalues EBANDS = -560.93173710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28969464 eV
energy without entropy = -90.31476640 energy(sigma->0) = -90.29805189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4989721E-05 (-0.1581485E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0456203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.64105017
-Hartree energ DENC = -2948.62234941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51869423
PAW double counting = 5738.53572757 -5677.09651570
entropy T*S EENTRO = 0.02506409
eigenvalues EBANDS = -560.92652177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28969963 eV
energy without entropy = -90.31476372 energy(sigma->0) = -90.29805432
--------------------------------------------------------------------------------------------------------
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 -79.6374 2 -79.5281 3 -79.7085 4 -79.7198 5 -93.1322
6 -93.0609 7 -92.9907 8 -92.5292 9 -39.7080 10 -39.6627
11 -39.6050 12 -39.5669 13 -39.5081 14 -39.5507 15 -39.4732
16 -39.3861 17 -39.5627 18 -44.0366
E-fermi : -5.6941 XC(G=0): -2.6346 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.749 -0.048 -0.020 0.008 0.061 0.025 -0.011
-16.749 20.551 0.062 0.026 -0.011 -0.078 -0.032 0.014
-0.048 0.062 -10.247 0.015 -0.039 12.657 -0.020 0.052
-0.020 0.026 0.015 -10.246 0.062 -0.020 12.656 -0.084
0.008 -0.011 -0.039 0.062 -10.326 0.052 -0.084 12.762
0.061 -0.078 12.657 -0.020 0.052 -15.554 0.027 -0.069
0.025 -0.032 -0.020 12.656 -0.084 0.027 -15.552 0.112
-0.011 0.014 0.052 -0.084 12.762 -0.069 0.112 -15.695
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.169 0.069 -0.030 0.068 0.028 -0.012
0.567 0.139 0.158 0.065 -0.027 0.031 0.013 -0.005
0.169 0.158 2.278 -0.030 0.077 0.289 -0.020 0.053
0.069 0.065 -0.030 2.286 -0.121 -0.020 0.289 -0.086
-0.030 -0.027 0.077 -0.121 2.433 0.053 -0.086 0.396
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0.028 0.013 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.012 -0.005 0.053 -0.086 0.396 0.015 -0.024 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 -86.51532 1171.06374 -107.90947 -59.54222 -74.08284 -658.48131
Hartree 705.74748 1534.31510 708.56211 -42.91204 -48.70137 -471.47230
E(xc) -204.53251 -203.32372 -204.53010 -0.04040 -0.05065 -0.41835
Local -1214.06777 -3239.95709 -1197.10616 98.91272 121.86278 1116.37027
n-local 16.53441 16.22740 16.41572 -0.24128 -0.25981 0.20192
augment 8.16873 5.51120 8.16492 0.22309 0.04545 0.52791
Kinetic 764.42368 705.52920 766.65502 3.93055 0.80686 12.56686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7082394 -3.1011291 -2.2148910 0.3304157 -0.3795796 -0.7049930
in kB -4.3390798 -4.9685587 -3.5486482 0.5293846 -0.6081538 -1.1295238
external PRESSURE = -4.2854289 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
-----------------------------------------------------------------------------------------------
-.446E+02 0.195E+03 0.615E+02 0.481E+02 -.214E+03 -.697E+02 -.343E+01 0.199E+02 0.822E+01 0.458E-03 -.746E-03 -.248E-03
-.417E+02 -.391E+02 0.135E+03 0.285E+02 0.355E+02 -.144E+03 0.132E+02 0.344E+01 0.906E+01 0.585E-03 0.855E-04 0.152E-03
0.379E+02 0.662E+02 -.157E+03 -.277E+02 -.702E+02 0.168E+03 -.101E+02 0.392E+01 -.117E+02 -.655E-04 -.180E-03 -.515E-04
0.544E+02 -.134E+03 0.300E+02 -.415E+02 0.114E+03 -.566E+02 -.129E+02 0.206E+02 0.266E+02 0.320E-03 0.262E-03 -.204E-03
0.112E+03 0.141E+03 -.967E+01 -.114E+03 -.143E+03 0.930E+01 0.272E+01 0.220E+01 0.354E+00 0.145E-03 -.318E-03 -.887E-04
-.168E+03 0.617E+02 0.369E+02 0.172E+03 -.620E+02 -.366E+02 -.360E+01 0.325E+00 -.285E+00 0.424E-03 -.816E-03 0.134E-03
0.987E+02 -.567E+02 -.152E+03 -.101E+03 0.585E+02 0.154E+03 0.192E+01 -.187E+01 -.219E+01 0.544E-04 0.204E-03 -.234E-03
-.458E+02 -.146E+03 0.540E+02 0.466E+02 0.150E+03 -.548E+02 -.867E+00 -.404E+01 0.791E+00 0.139E-03 0.789E-03 0.249E-05
0.972E+01 0.425E+02 -.275E+02 -.974E+01 -.451E+02 0.294E+02 0.405E-01 0.255E+01 -.187E+01 -.739E-05 -.839E-04 -.289E-04
0.452E+02 0.157E+02 0.272E+02 -.477E+02 -.157E+02 -.292E+02 0.246E+01 -.432E-01 0.198E+01 -.440E-04 -.532E-04 0.528E-05
-.326E+02 0.236E+02 0.370E+02 0.339E+02 -.249E+02 -.394E+02 -.144E+01 0.136E+01 0.246E+01 0.672E-04 -.119E-03 0.118E-04
-.450E+02 0.257E+01 -.290E+02 0.469E+02 -.216E+01 0.313E+02 -.193E+01 -.395E+00 -.240E+01 0.597E-04 -.684E-04 -.186E-04
0.499E+02 -.508E+01 -.172E+02 -.532E+02 0.500E+01 0.175E+02 0.316E+01 0.895E-01 -.246E+00 -.640E-04 -.253E-04 0.116E-04
-.878E+01 -.172E+02 -.477E+02 0.102E+02 0.180E+02 0.505E+02 -.139E+01 -.882E+00 -.272E+01 0.205E-04 0.390E-04 0.340E-04
0.260E+02 -.303E+02 0.256E+02 -.288E+02 0.314E+02 -.261E+02 0.291E+01 -.108E+01 0.415E+00 0.790E-04 0.101E-03 0.389E-04
-.251E+02 -.231E+02 0.337E+02 0.270E+02 0.241E+02 -.363E+02 -.172E+01 -.949E+00 0.242E+01 0.279E-04 0.121E-03 0.204E-05
-.296E+02 -.289E+02 -.236E+02 0.309E+02 0.300E+02 0.263E+02 -.130E+01 -.103E+01 -.262E+01 -.314E-04 0.836E-04 -.471E-04
0.193E+02 -.103E+03 -.630E+01 -.202E+02 0.111E+03 0.652E+01 0.827E+00 -.806E+01 -.162E+00 0.875E-04 -.194E-03 -.197E-04
-----------------------------------------------------------------------------------------------
0.115E+02 -.361E+02 -.280E+02 0.142E-13 0.426E-13 0.115E-13 -.114E+02 0.361E+02 0.280E+02 0.226E-02 -.920E-03 -.548E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67701 2.33277 4.82150 0.022013 0.077229 0.012908
5.27353 4.78388 3.87518 0.069782 -0.139288 -0.038691
3.26187 3.68702 6.70144 0.088189 -0.101091 0.015410
3.16772 6.15987 5.85160 -0.005978 0.495172 -0.074749
3.30142 2.37416 5.72167 -0.004642 -0.018165 -0.021457
5.89065 3.33885 4.33585 -0.014602 0.033856 0.021256
2.71801 5.17756 7.09414 -0.094005 -0.073594 0.190035
5.31455 6.43291 3.86839 -0.107258 -0.035922 -0.085167
3.28128 1.16652 6.59047 0.027299 -0.021917 -0.024251
2.13705 2.39394 4.79465 -0.040744 0.003881 -0.006540
6.57206 2.69261 3.17457 -0.084991 0.036838 0.097591
6.82508 3.53281 5.48755 -0.007348 0.017098 -0.073734
1.23825 5.13903 7.21585 -0.098134 0.009400 0.052290
3.36527 5.59529 8.36614 -0.005603 -0.021455 0.043400
3.94239 6.97393 3.66687 0.110404 0.045667 -0.081400
6.14191 6.87940 2.71965 0.174116 0.020963 -0.129443
5.93699 6.93568 5.12471 -0.016981 0.069288 0.050037
3.05581 7.12894 5.90034 -0.011518 -0.397959 0.052503
-----------------------------------------------------------------------------------
total drift: 0.023839 -0.007381 0.016387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2896996268 eV
energy without entropy= -90.3147637191 energy(sigma->0) = -90.29805432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.210
2 1.232 2.977 0.005 4.214
3 1.233 2.985 0.005 4.222
4 1.244 2.954 0.010 4.208
5 0.671 0.957 0.308 1.936
6 0.670 0.953 0.305 1.927
7 0.674 0.969 0.308 1.951
8 0.687 0.976 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.384
User time (sec): 157.507
System time (sec): 0.876
Elapsed time (sec): 158.550
Maximum memory used (kb): 885092.
Average memory used (kb): N/A
Minor page faults: 169403
Major page faults: 0
Voluntary context switches: 3702