./iterations/neb0_image09_iter106_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 01:25:21
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 0.472 0.214 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.676- 7 1.64 5 1.65
4 0.370 0.583 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.881 0.415- 18 0.74
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.481- 15 0.74
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)
0.471899360 0.214333730 0.494440600
0.561611320 0.452216770 0.401014050
0.327454330 0.353486130 0.676170190
0.369850420 0.583149500 0.539437540
0.335381750 0.216127080 0.585712300
0.603272530 0.299441720 0.444783850
0.296789390 0.514995890 0.670416900
0.507175730 0.598874460 0.451167200
0.339165660 0.101333590 0.679716870
0.218135080 0.210310910 0.494141630
0.658996700 0.232032340 0.325025700
0.702042170 0.306668100 0.556160340
0.150462320 0.538166690 0.656959800
0.351401080 0.575026510 0.795045320
0.322900440 0.881481760 0.415090920
0.476685040 0.678532160 0.329689350
0.611807350 0.663914790 0.534818560
0.305055510 0.852425840 0.481266840
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)
0.47189936 0.21433373 0.49444060
0.56161132 0.45221677 0.40101405
0.32745433 0.35348613 0.67617019
0.36985042 0.58314950 0.53943754
0.33538175 0.21612708 0.58571230
0.60327253 0.29944172 0.44478385
0.29678939 0.51499589 0.67041690
0.50717573 0.59887446 0.45116720
0.33916566 0.10133359 0.67971687
0.21813508 0.21031091 0.49414163
0.65899670 0.23203234 0.32502570
0.70204217 0.30666810 0.55616034
0.15046232 0.53816669 0.65695980
0.35140108 0.57502651 0.79504532
0.32290044 0.88148176 0.41509092
0.47668504 0.67853216 0.32968935
0.61180735 0.66391479 0.53481856
0.30505551 0.85242584 0.48126684
position of ions in cartesian coordinates (Angst):
4.71899360 2.14333730 4.94440600
5.61611320 4.52216770 4.01014050
3.27454330 3.53486130 6.76170190
3.69850420 5.83149500 5.39437540
3.35381750 2.16127080 5.85712300
6.03272530 2.99441720 4.44783850
2.96789390 5.14995890 6.70416900
5.07175730 5.98874460 4.51167200
3.39165660 1.01333590 6.79716870
2.18135080 2.10310910 4.94141630
6.58996700 2.32032340 3.25025700
7.02042170 3.06668100 5.56160340
1.50462320 5.38166690 6.56959800
3.51401080 5.75026510 7.95045320
3.22900440 8.81481760 4.15090920
4.76685040 6.78532160 3.29689350
6.11807350 6.63914790 5.34818560
3.05055510 8.52425840 4.81266840
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3747948E+03 (-0.1428295E+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 = 1078.12402503
-Hartree energ DENC = -2869.16064391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09718870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01862398
eigenvalues EBANDS = -267.00922185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.79478993 eV
energy without entropy = 374.77616596 energy(sigma->0) = 374.78858194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723178E+03 (-0.3599768E+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 = 1078.12402503
-Hartree energ DENC = -2869.16064391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09718870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00398189
eigenvalues EBANDS = -639.31236703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47700267 eV
energy without entropy = 2.47302078 energy(sigma->0) = 2.47567538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9930918E+02 (-0.9897410E+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 = 1078.12402503
-Hartree energ DENC = -2869.16064391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09718870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440136
eigenvalues EBANDS = -738.63197107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83218191 eV
energy without entropy = -96.84658326 energy(sigma->0) = -96.83698236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4430238E+01 (-0.4421097E+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 = 1078.12402503
-Hartree energ DENC = -2869.16064391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09718870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838399
eigenvalues EBANDS = -743.06619137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26241958 eV
energy without entropy = -101.28080357 energy(sigma->0) = -101.26854757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8665816E-01 (-0.8661974E-01)
number of electron 50.0000024 magnetization
augmentation part 2.7002773 magnetization
Broyden mixing:
rms(total) = 0.22720E+01 rms(broyden)= 0.22711E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -2869.16064391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09718870
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805727
eigenvalues EBANDS = -743.15252282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34907774 eV
energy without entropy = -101.36713501 energy(sigma->0) = -101.35509683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8671963E+01 (-0.3088861E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1320276 magnetization
Broyden mixing:
rms(total) = 0.11923E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -2971.18594300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93504708
PAW double counting = 3158.42527002 -3096.81795371
entropy T*S EENTRO = 0.01686178
eigenvalues EBANDS = -637.80957301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67711461 eV
energy without entropy = -92.69397639 energy(sigma->0) = -92.68273520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8740254E+00 (-0.1713533E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0459970 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47967E+00
rms(prec ) = 0.58384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1116 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -2997.66282813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12115834
PAW double counting = 4880.15866208 -4818.67809154
entropy T*S EENTRO = 0.01496843
eigenvalues EBANDS = -612.51613460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80308920 eV
energy without entropy = -91.81805763 energy(sigma->0) = -91.80807868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3779369E+00 (-0.5430308E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0645393 magnetization
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1953 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3013.38995392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42834446
PAW double counting = 5651.53543193 -5590.06728176
entropy T*S EENTRO = 0.01384125
eigenvalues EBANDS = -597.70471054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42515235 eV
energy without entropy = -91.43899360 energy(sigma->0) = -91.42976610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8220654E-01 (-0.1321025E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0670660 magnetization
Broyden mixing:
rms(total) = 0.42477E-01 rms(broyden)= 0.42455E-01
rms(prec ) = 0.85936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
2.4421 1.0978 1.0978 1.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3029.17238806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43058708
PAW double counting = 5953.69607519 -5892.28015816
entropy T*S EENTRO = 0.01378705
eigenvalues EBANDS = -582.79002512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34294580 eV
energy without entropy = -91.35673285 energy(sigma->0) = -91.34754148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8766320E-02 (-0.4654260E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0562021 magnetization
Broyden mixing:
rms(total) = 0.30587E-01 rms(broyden)= 0.30575E-01
rms(prec ) = 0.53567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
2.4839 2.4839 0.9521 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3039.23826635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82350977
PAW double counting = 5965.84206794 -5904.44177018
entropy T*S EENTRO = 0.01407707
eigenvalues EBANDS = -573.09297397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33417948 eV
energy without entropy = -91.34825656 energy(sigma->0) = -91.33887184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4426983E-02 (-0.1349563E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0637598 magnetization
Broyden mixing:
rms(total) = 0.14427E-01 rms(broyden)= 0.14419E-01
rms(prec ) = 0.30057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
2.8125 1.9428 1.9428 0.9507 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3040.34961203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72378773
PAW double counting = 5884.22447587 -5822.77577809
entropy T*S EENTRO = 0.01401666
eigenvalues EBANDS = -571.93467284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33860647 eV
energy without entropy = -91.35262313 energy(sigma->0) = -91.34327869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2894938E-02 (-0.2973301E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0641201 magnetization
Broyden mixing:
rms(total) = 0.11492E-01 rms(broyden)= 0.11492E-01
rms(prec ) = 0.19678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7927
3.6719 2.5579 2.0142 0.9707 1.0288 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3043.41607925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82510667
PAW double counting = 5901.36544141 -5839.91435511
entropy T*S EENTRO = 0.01398164
eigenvalues EBANDS = -568.97477300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34150140 eV
energy without entropy = -91.35548305 energy(sigma->0) = -91.34616195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3906212E-02 (-0.1769578E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0612335 magnetization
Broyden mixing:
rms(total) = 0.44037E-02 rms(broyden)= 0.43994E-02
rms(prec ) = 0.87447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
4.4751 2.5623 2.1659 1.4789 0.9637 1.0100 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.11807344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84439359
PAW double counting = 5904.00189134 -5842.55270212
entropy T*S EENTRO = 0.01402513
eigenvalues EBANDS = -567.29411835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34540762 eV
energy without entropy = -91.35943275 energy(sigma->0) = -91.35008266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3315656E-02 (-0.5438563E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0611768 magnetization
Broyden mixing:
rms(total) = 0.31582E-02 rms(broyden)= 0.31565E-02
rms(prec ) = 0.52859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
5.5478 2.6663 2.3881 1.5715 0.9161 1.0752 1.0752 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.65823562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84789027
PAW double counting = 5909.20054793 -5847.75157587
entropy T*S EENTRO = 0.01405989
eigenvalues EBANDS = -566.76058610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34872327 eV
energy without entropy = -91.36278316 energy(sigma->0) = -91.35340990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1546236E-02 (-0.1450537E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0607125 magnetization
Broyden mixing:
rms(total) = 0.32618E-02 rms(broyden)= 0.32614E-02
rms(prec ) = 0.45763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
6.2135 2.7732 2.2840 2.0613 1.2125 1.2125 0.9605 0.9605 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.88722198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85333955
PAW double counting = 5910.76186528 -5849.31474160
entropy T*S EENTRO = 0.01404625
eigenvalues EBANDS = -566.53673324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35026951 eV
energy without entropy = -91.36431576 energy(sigma->0) = -91.35495159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1292294E-02 (-0.3388342E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0619453 magnetization
Broyden mixing:
rms(total) = 0.19478E-02 rms(broyden)= 0.19454E-02
rms(prec ) = 0.26732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
6.8834 3.2425 2.5336 1.9854 1.1573 1.1573 1.2371 0.9521 0.9521 1.0359
1.0359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.67900045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83655544
PAW double counting = 5902.62296446 -5841.17265625
entropy T*S EENTRO = 0.01401945
eigenvalues EBANDS = -566.73262069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35156180 eV
energy without entropy = -91.36558125 energy(sigma->0) = -91.35623495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2611966E-03 (-0.4275356E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0618062 magnetization
Broyden mixing:
rms(total) = 0.12196E-02 rms(broyden)= 0.12194E-02
rms(prec ) = 0.16084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.0714 3.4216 2.5665 2.1659 1.5676 1.1247 1.1247 1.1321 1.1321 0.9286
0.9286 0.8277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.72099172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83888344
PAW double counting = 5904.52892591 -5843.07949796
entropy T*S EENTRO = 0.01403674
eigenvalues EBANDS = -566.69235564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35182300 eV
energy without entropy = -91.36585973 energy(sigma->0) = -91.35650191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2380264E-03 (-0.4610639E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0617107 magnetization
Broyden mixing:
rms(total) = 0.10171E-02 rms(broyden)= 0.10164E-02
rms(prec ) = 0.12802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.2980 4.1139 2.5743 2.4684 1.8153 1.1512 1.1512 1.0745 1.0745 0.9073
0.9073 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.68850052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83749158
PAW double counting = 5904.16169102 -5842.71211276
entropy T*S EENTRO = 0.01404512
eigenvalues EBANDS = -566.72385170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35206103 eV
energy without entropy = -91.36610615 energy(sigma->0) = -91.35674273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8051157E-04 (-0.7805282E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0615977 magnetization
Broyden mixing:
rms(total) = 0.53492E-03 rms(broyden)= 0.53482E-03
rms(prec ) = 0.69078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0209
7.5724 4.2798 2.6929 2.3568 1.8988 1.0779 1.0779 1.1603 1.1603 1.1030
1.1030 0.9382 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.68753779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83787036
PAW double counting = 5904.80209397 -5843.35279032
entropy T*S EENTRO = 0.01404072
eigenvalues EBANDS = -566.72499471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35214154 eV
energy without entropy = -91.36618226 energy(sigma->0) = -91.35682178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3168866E-04 (-0.1478713E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0614875 magnetization
Broyden mixing:
rms(total) = 0.37496E-03 rms(broyden)= 0.37425E-03
rms(prec ) = 0.49541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
7.7529 4.5022 2.6391 2.6391 1.7546 1.5291 0.9880 0.9880 1.1676 1.1676
1.1363 1.1363 0.9242 0.9242 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.70097034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83879472
PAW double counting = 5905.14836931 -5843.69925276
entropy T*S EENTRO = 0.01403339
eigenvalues EBANDS = -566.71232377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35217323 eV
energy without entropy = -91.36620662 energy(sigma->0) = -91.35685102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1876284E-04 (-0.3112340E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0614960 magnetization
Broyden mixing:
rms(total) = 0.30794E-03 rms(broyden)= 0.30791E-03
rms(prec ) = 0.39166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
7.8996 4.7704 2.7071 2.7071 1.8820 1.8820 1.0123 1.0123 1.1824 1.1824
1.1160 1.1160 0.9262 0.9262 0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.69379687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83837779
PAW double counting = 5905.21936985 -5843.77022065
entropy T*S EENTRO = 0.01403611
eigenvalues EBANDS = -566.71913445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35219199 eV
energy without entropy = -91.36622810 energy(sigma->0) = -91.35687069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5539300E-05 (-0.1607558E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0614960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.12402503
-Hartree energ DENC = -3045.69452217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83843496
PAW double counting = 5905.33072689 -5843.88159075
entropy T*S EENTRO = 0.01403815
eigenvalues EBANDS = -566.71846083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35219753 eV
energy without entropy = -91.36623567 energy(sigma->0) = -91.35687691
--------------------------------------------------------------------------------------------------------
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 -79.6924 2 -79.6888 3 -79.7391 4 -79.7458 5 -93.1465
6 -93.1204 7 -93.1883 8 -93.1175 9 -39.6996 10 -39.6670
11 -39.6860 12 -39.6339 13 -39.7257 14 -39.7173 15 -40.4395
16 -39.6594 17 -39.6380 18 -40.4483
E-fermi : -5.7217 XC(G=0): -2.5949 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3272 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.041 -0.020 0.002 0.052 0.025 -0.003
-16.763 20.569 0.052 0.026 -0.003 -0.066 -0.033 0.004
-0.041 0.052 -10.248 0.013 -0.037 12.660 -0.018 0.050
-0.020 0.026 0.013 -10.255 0.065 -0.018 12.669 -0.088
0.002 -0.003 -0.037 0.065 -10.344 0.050 -0.088 12.787
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0.025 -0.033 -0.018 12.669 -0.088 0.024 -15.569 0.118
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.069 -0.009 0.059 0.028 -0.004
0.575 0.140 0.134 0.065 -0.008 0.027 0.013 -0.002
0.145 0.134 2.265 -0.029 0.073 0.279 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 84.38681 1246.16540 -252.43030 -70.32697 -59.85689 -732.20731
Hartree 792.31534 1696.91954 556.45679 -52.87988 -39.37766 -473.35393
E(xc) -204.65696 -204.06966 -204.73202 -0.03816 -0.10327 -0.64359
Local -1457.28246 -3503.35321 -889.02333 122.66979 95.34280 1180.49836
n-local 15.24137 14.39245 14.80141 -0.04203 0.27443 0.68408
augment 7.62644 6.98294 7.89316 0.03462 0.07110 0.79929
Kinetic 752.05006 732.93507 756.50845 0.43730 3.66074 24.09114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7863370 -2.4943972 -2.9927922 -0.1453375 0.0112398 -0.1319547
in kB -4.4642059 -3.9964666 -4.7949838 -0.2328565 0.0180082 -0.2114148
external PRESSURE = -4.4185521 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.188E+03 0.587E+02 0.362E+02 -.205E+03 -.670E+02 -.977E+00 0.169E+02 0.829E+01 0.406E-04 0.137E-04 0.907E-04
-.120E+03 -.415E+02 0.168E+03 0.122E+03 0.427E+02 -.187E+03 -.247E+01 -.119E+01 0.187E+02 0.133E-03 0.235E-03 -.308E-03
0.732E+02 0.547E+02 -.191E+03 -.687E+02 -.596E+02 0.209E+03 -.451E+01 0.498E+01 -.188E+02 0.255E-04 -.656E-04 0.561E-03
0.950E+02 -.156E+03 0.187E+02 -.108E+03 0.166E+03 -.268E+02 0.129E+02 -.101E+02 0.830E+01 -.514E-05 0.135E-03 -.302E-04
0.113E+03 0.141E+03 -.241E+02 -.116E+03 -.143E+03 0.241E+02 0.253E+01 0.222E+01 0.219E-01 -.279E-03 0.349E-03 0.539E-03
-.168E+03 0.780E+02 0.406E+02 0.171E+03 -.789E+02 -.405E+02 -.335E+01 0.969E+00 -.118E+00 0.193E-03 0.398E-03 -.180E-03
0.111E+03 -.897E+02 -.129E+03 -.112E+03 0.913E+02 0.132E+03 0.182E+01 -.155E+01 -.237E+01 0.187E-03 -.333E-03 0.952E-05
-.795E+02 -.153E+03 0.587E+02 0.814E+02 0.156E+03 -.592E+02 -.178E+01 -.289E+01 0.430E+00 -.853E-04 -.170E-03 0.150E-04
0.831E+01 0.404E+02 -.323E+02 -.822E+01 -.429E+02 0.343E+02 -.855E-01 0.248E+01 -.204E+01 -.404E-04 -.468E-04 0.622E-04
0.459E+02 0.165E+02 0.253E+02 -.484E+02 -.167E+02 -.272E+02 0.249E+01 0.131E+00 0.195E+01 -.615E-04 0.580E-05 0.180E-04
-.299E+02 0.255E+02 0.394E+02 0.312E+02 -.270E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.461E-04 -.844E-05 -.822E-04
-.459E+02 0.728E+01 -.283E+02 0.480E+02 -.715E+01 0.307E+02 -.209E+01 -.150E+00 -.235E+01 0.551E-04 0.412E-04 0.471E-04
0.513E+02 -.147E+02 -.864E+01 -.544E+02 0.152E+02 0.833E+01 0.314E+01 -.497E+00 0.289E+00 -.395E-04 -.136E-04 0.514E-04
-.511E+01 -.247E+02 -.484E+02 0.628E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.268E+01 0.157E-04 0.188E-04 0.589E-04
0.478E+01 -.128E+02 0.283E+02 -.351E+01 0.150E+02 -.330E+02 -.122E+01 -.199E+01 0.458E+01 0.416E-04 -.307E-05 0.240E-04
0.874E+00 -.322E+02 0.427E+02 -.155E+01 0.339E+02 -.454E+02 0.659E+00 -.173E+01 0.264E+01 0.200E-04 0.407E-04 -.519E-04
-.399E+02 -.321E+02 -.191E+02 0.421E+02 0.335E+02 0.209E+02 -.222E+01 -.138E+01 -.176E+01 -.607E-06 0.119E-04 0.159E-04
0.166E+02 -.272E+01 -.125E+02 -.180E+02 0.631E+00 0.172E+02 0.125E+01 0.203E+01 -.456E+01 0.470E-04 0.846E-05 0.198E-04
-----------------------------------------------------------------------------------------------
-.369E+01 -.841E+01 -.132E+02 -.142E-13 0.342E-13 0.320E-13 0.366E+01 0.838E+01 0.132E+02 0.293E-03 0.616E-03 0.861E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71899 2.14334 4.94441 0.003551 -0.022913 0.003983
5.61611 4.52217 4.01014 -0.011281 -0.019349 -0.013990
3.27454 3.53486 6.76170 -0.007913 0.030939 0.027234
3.69850 5.83149 5.39438 -0.161598 -0.047426 0.133343
3.35382 2.16127 5.85712 -0.002464 -0.002356 -0.000647
6.03273 2.99442 4.44784 0.017535 0.012838 -0.014729
2.96789 5.14996 6.70417 0.044200 0.026194 -0.074352
5.07176 5.98874 4.51167 0.123348 0.037834 -0.105508
3.39166 1.01334 6.79717 0.005651 -0.011332 -0.004233
2.18135 2.10311 4.94142 -0.011957 -0.020672 -0.003350
6.58997 2.32032 3.25026 -0.002605 -0.024582 -0.003818
7.02042 3.06668 5.56160 0.013215 -0.017292 0.012008
1.50462 5.38167 6.56960 0.015939 0.005198 -0.014656
3.51401 5.75027 7.95045 0.001154 -0.008882 0.000342
3.22900 8.81482 4.15091 0.044582 0.136792 -0.199537
4.76685 6.78532 3.29689 -0.020064 -0.028978 0.026285
6.11807 6.63915 5.34819 0.022939 0.012325 0.031542
3.05056 8.52426 4.81267 -0.074231 -0.058339 0.200084
-----------------------------------------------------------------------------------
total drift: -0.027531 -0.034332 -0.002631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3521975276 eV
energy without entropy= -91.3662356733 energy(sigma->0) = -91.35687691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.216
2 1.236 2.974 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.975 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.672 0.958 0.307 1.937
7 0.673 0.955 0.304 1.931
8 0.673 0.959 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.642
User time (sec): 157.830
System time (sec): 0.812
Elapsed time (sec): 158.812
Maximum memory used (kb): 891176.
Average memory used (kb): N/A
Minor page faults: 141741
Major page faults: 0
Voluntary context switches: 2232