iterations/neb0_image07_iter240_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 07:42:18
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 0.476 0.224 0.498- 6 1.64 5 1.64
2 0.593 0.457 0.428- 8 1.64 6 1.64
3 0.311 0.350 0.672- 7 1.64 5 1.65
4 0.350 0.554 0.501- 7 1.64 8 1.66
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.297 0.454- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.343 0.100 0.677- 5 1.48
10 0.224 0.197 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.548 0.647- 7 1.48
14 0.366 0.580 0.756- 7 1.49
15 0.340 0.929 0.505- 18 0.75
16 0.470 0.634 0.292- 8 1.48
17 0.562 0.694 0.515- 8 1.49
18 0.312 0.875 0.548- 15 0.75
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)
0.475990310 0.223921260 0.498379900
0.593321820 0.457414500 0.427606880
0.310875840 0.350318710 0.672264110
0.349981740 0.553696700 0.500541150
0.335677960 0.214148890 0.583051380
0.615686910 0.297098930 0.454322990
0.291041030 0.511505740 0.647217920
0.496861310 0.589779020 0.431041920
0.342908430 0.100371080 0.677456410
0.224356040 0.197307910 0.485521340
0.659926530 0.232984700 0.328099610
0.717158050 0.284257180 0.562408150
0.147263580 0.547891700 0.646562830
0.366075810 0.579937240 0.755961990
0.340108600 0.928684310 0.505170560
0.469533400 0.634239990 0.292498190
0.561814570 0.694421630 0.514648800
0.311503910 0.874538330 0.548303590
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)
0.47599031 0.22392126 0.49837990
0.59332182 0.45741450 0.42760688
0.31087584 0.35031871 0.67226411
0.34998174 0.55369670 0.50054115
0.33567796 0.21414889 0.58305138
0.61568691 0.29709893 0.45432299
0.29104103 0.51150574 0.64721792
0.49686131 0.58977902 0.43104192
0.34290843 0.10037108 0.67745641
0.22435604 0.19730791 0.48552134
0.65992653 0.23298470 0.32809961
0.71715805 0.28425718 0.56240815
0.14726358 0.54789170 0.64656283
0.36607581 0.57993724 0.75596199
0.34010860 0.92868431 0.50517056
0.46953340 0.63423999 0.29249819
0.56181457 0.69442163 0.51464880
0.31150391 0.87453833 0.54830359
position of ions in cartesian coordinates (Angst):
4.75990310 2.23921260 4.98379900
5.93321820 4.57414500 4.27606880
3.10875840 3.50318710 6.72264110
3.49981740 5.53696700 5.00541150
3.35677960 2.14148890 5.83051380
6.15686910 2.97098930 4.54322990
2.91041030 5.11505740 6.47217920
4.96861310 5.89779020 4.31041920
3.42908430 1.00371080 6.77456410
2.24356040 1.97307910 4.85521340
6.59926530 2.32984700 3.28099610
7.17158050 2.84257180 5.62408150
1.47263580 5.47891700 6.46562830
3.66075810 5.79937240 7.55961990
3.40108600 9.28684310 5.05170560
4.69533400 6.34239990 2.92498190
5.61814570 6.94421630 5.14648800
3.11503910 8.74538330 5.48303590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4058 (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) : 0.3718739E+03 (-0.1432709E+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 = 1099.67913798
-Hartree energ DENC = -2890.25001257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18719323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00478753
eigenvalues EBANDS = -270.46243626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.87391283 eV
energy without entropy = 371.87870036 energy(sigma->0) = 371.87550867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3680122E+03 (-0.3561347E+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 = 1099.67913798
-Hartree energ DENC = -2890.25001257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18719323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00814370
eigenvalues EBANDS = -638.48757813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86170220 eV
energy without entropy = 3.85355850 energy(sigma->0) = 3.85898763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003642E+03 (-0.1000271E+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 = 1099.67913798
-Hartree energ DENC = -2890.25001257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18719323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516231
eigenvalues EBANDS = -738.85881494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50251600 eV
energy without entropy = -96.51767831 energy(sigma->0) = -96.50757011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4654180E+01 (-0.4641371E+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 = 1099.67913798
-Hartree energ DENC = -2890.25001257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18719323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01885124
eigenvalues EBANDS = -743.51668409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15669623 eV
energy without entropy = -101.17554746 energy(sigma->0) = -101.16297997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9320081E-01 (-0.9314055E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6968259 magnetization
Broyden mixing:
rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27752E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -2890.25001257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18719323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854221
eigenvalues EBANDS = -743.60957588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24989704 eV
energy without entropy = -101.26843925 energy(sigma->0) = -101.25607778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8652749E+01 (-0.3073121E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1293719 magnetization
Broyden mixing:
rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -2992.02431785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00983199
PAW double counting = 3162.44803498 -3100.83790221
entropy T*S EENTRO = 0.02075599
eigenvalues EBANDS = -638.52783984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59714777 eV
energy without entropy = -92.61790376 energy(sigma->0) = -92.60406643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8606355E+00 (-0.1746336E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0426659 magnetization
Broyden mixing:
rms(total) = 0.48033E+00 rms(broyden)= 0.48026E+00
rms(prec ) = 0.58390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
1.1160 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3018.70128036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19459737
PAW double counting = 4890.99970002 -4829.51765657
entropy T*S EENTRO = 0.01919576
eigenvalues EBANDS = -613.04535766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73651227 eV
energy without entropy = -91.75570803 energy(sigma->0) = -91.74291086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751242E+00 (-0.5421162E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0625174 magnetization
Broyden mixing:
rms(total) = 0.16196E+00 rms(broyden)= 0.16195E+00
rms(prec ) = 0.22105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1948 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3034.30737006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48850413
PAW double counting = 5668.08951645 -5606.61889897
entropy T*S EENTRO = 0.01709866
eigenvalues EBANDS = -598.34452748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36138810 eV
energy without entropy = -91.37848676 energy(sigma->0) = -91.36708765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8165735E-01 (-0.1305363E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0639947 magnetization
Broyden mixing:
rms(total) = 0.42033E-01 rms(broyden)= 0.42012E-01
rms(prec ) = 0.85018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
2.4302 1.0953 1.0953 1.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3050.06946236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48794841
PAW double counting = 5970.29407720 -5908.87849750
entropy T*S EENTRO = 0.01664949
eigenvalues EBANDS = -583.44473517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27973075 eV
energy without entropy = -91.29638024 energy(sigma->0) = -91.28528058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8993156E-02 (-0.3986345E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0542584 magnetization
Broyden mixing:
rms(total) = 0.28720E-01 rms(broyden)= 0.28710E-01
rms(prec ) = 0.52446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
2.5000 2.5000 0.9614 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3059.64625146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86002358
PAW double counting = 5983.33858690 -5921.93540132
entropy T*S EENTRO = 0.01728544
eigenvalues EBANDS = -574.21926990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27073760 eV
energy without entropy = -91.28802303 energy(sigma->0) = -91.27649941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4519169E-02 (-0.1231922E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0613753 magnetization
Broyden mixing:
rms(total) = 0.15057E-01 rms(broyden)= 0.15048E-01
rms(prec ) = 0.30124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
2.7475 1.9503 1.7659 0.9677 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3061.37819489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78450602
PAW double counting = 5902.45770505 -5841.00824197
entropy T*S EENTRO = 0.01756249
eigenvalues EBANDS = -572.46288262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27525677 eV
energy without entropy = -91.29281925 energy(sigma->0) = -91.28111093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2853173E-02 (-0.2567819E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0599329 magnetization
Broyden mixing:
rms(total) = 0.85240E-02 rms(broyden)= 0.85231E-02
rms(prec ) = 0.18179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8119
3.7429 2.5579 2.0781 1.1506 1.1506 0.9563 1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3064.27164185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89112518
PAW double counting = 5927.56798470 -5866.12131016
entropy T*S EENTRO = 0.01739360
eigenvalues EBANDS = -569.67595058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27810994 eV
energy without entropy = -91.29550354 energy(sigma->0) = -91.28390781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3920724E-02 (-0.1696331E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0590062 magnetization
Broyden mixing:
rms(total) = 0.55396E-02 rms(broyden)= 0.55374E-02
rms(prec ) = 0.97735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
3.7368 2.4169 2.1946 0.9390 1.1122 1.1122 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.01312458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89923489
PAW double counting = 5920.45739999 -5859.00544747
entropy T*S EENTRO = 0.01737317
eigenvalues EBANDS = -567.95175583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28203066 eV
energy without entropy = -91.29940383 energy(sigma->0) = -91.28782172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2510282E-02 (-0.6634260E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0599544 magnetization
Broyden mixing:
rms(total) = 0.39953E-02 rms(broyden)= 0.39934E-02
rms(prec ) = 0.69489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
5.1392 2.4945 2.4264 1.1262 1.1262 0.9151 1.2149 1.2149 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.24230921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89543864
PAW double counting = 5921.90324140 -5860.45167808
entropy T*S EENTRO = 0.01766383
eigenvalues EBANDS = -567.72118670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28454094 eV
energy without entropy = -91.30220477 energy(sigma->0) = -91.29042889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2229669E-02 (-0.4674589E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0588987 magnetization
Broyden mixing:
rms(total) = 0.37109E-02 rms(broyden)= 0.37093E-02
rms(prec ) = 0.53420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
5.8536 2.7301 2.2120 1.9500 1.1284 1.1284 0.9395 0.9395 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.71247796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90447285
PAW double counting = 5927.88464787 -5866.43718891
entropy T*S EENTRO = 0.01768805
eigenvalues EBANDS = -567.25820169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28677061 eV
energy without entropy = -91.30445867 energy(sigma->0) = -91.29266663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8424024E-03 (-0.1469429E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0588090 magnetization
Broyden mixing:
rms(total) = 0.15118E-02 rms(broyden)= 0.15107E-02
rms(prec ) = 0.25992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
6.7807 3.1089 2.4978 1.9459 1.1720 1.1720 1.1888 0.9466 1.0300 1.0184
1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.69303885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89847868
PAW double counting = 5926.13005347 -5864.68175406
entropy T*S EENTRO = 0.01757584
eigenvalues EBANDS = -567.27321728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28761302 eV
energy without entropy = -91.30518886 energy(sigma->0) = -91.29347163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8951657E-03 (-0.1893429E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0591973 magnetization
Broyden mixing:
rms(total) = 0.18590E-02 rms(broyden)= 0.18576E-02
rms(prec ) = 0.24247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.0837 3.5297 2.5621 2.1806 1.5317 1.1388 1.1388 0.9307 0.9810 0.9810
0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.62810362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89446625
PAW double counting = 5925.32757581 -5863.87783104
entropy T*S EENTRO = 0.01747519
eigenvalues EBANDS = -567.33637995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28850818 eV
energy without entropy = -91.30598337 energy(sigma->0) = -91.29433324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2060337E-03 (-0.2875545E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0590411 magnetization
Broyden mixing:
rms(total) = 0.95150E-03 rms(broyden)= 0.95135E-03
rms(prec ) = 0.11977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
7.1972 3.7059 2.4790 2.4790 1.6502 1.0696 1.0696 1.1227 1.1227 1.1031
1.1031 0.9334 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.62841407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89373274
PAW double counting = 5924.45261892 -5863.00293127
entropy T*S EENTRO = 0.01752941
eigenvalues EBANDS = -567.33553911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28871422 eV
energy without entropy = -91.30624362 energy(sigma->0) = -91.29455735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1223591E-03 (-0.2528568E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0590275 magnetization
Broyden mixing:
rms(total) = 0.27948E-03 rms(broyden)= 0.27823E-03
rms(prec ) = 0.40570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0407
7.5953 4.3776 2.6249 2.4765 2.0068 1.0712 1.0712 1.1374 1.1374 1.0830
1.0830 1.0809 0.9352 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.60229697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89257596
PAW double counting = 5923.99894509 -5862.54888438
entropy T*S EENTRO = 0.01755022
eigenvalues EBANDS = -567.36101567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28883657 eV
energy without entropy = -91.30638679 energy(sigma->0) = -91.29468665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4273466E-04 (-0.3948177E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0589875 magnetization
Broyden mixing:
rms(total) = 0.26311E-03 rms(broyden)= 0.26303E-03
rms(prec ) = 0.33786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0192
7.7570 4.5746 2.7029 2.5675 1.9677 1.0766 1.0766 1.2799 1.1481 1.1481
1.0776 1.0776 0.9741 0.9741 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.60808829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89341918
PAW double counting = 5924.49009815 -5863.04026017
entropy T*S EENTRO = 0.01755059
eigenvalues EBANDS = -567.35588795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28887931 eV
energy without entropy = -91.30642990 energy(sigma->0) = -91.29472951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1552747E-04 (-0.1638754E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0589575 magnetization
Broyden mixing:
rms(total) = 0.22490E-03 rms(broyden)= 0.22487E-03
rms(prec ) = 0.28533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.8886 4.8399 2.8217 2.5583 1.9538 1.7542 1.0857 1.0857 1.2267 1.2267
1.1378 1.1378 1.0167 1.0167 0.8491 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.61211108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89366247
PAW double counting = 5924.41583477 -5862.96611802
entropy T*S EENTRO = 0.01754741
eigenvalues EBANDS = -567.35199957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28889484 eV
energy without entropy = -91.30644225 energy(sigma->0) = -91.29474397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.7237141E-05 (-0.9587156E-07)
number of electron 50.0000035 magnetization
augmentation part 2.0589575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.67913798
-Hartree energ DENC = -3066.61049352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89359539
PAW double counting = 5924.33219560 -5862.88248397
entropy T*S EENTRO = 0.01753789
eigenvalues EBANDS = -567.35354264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28890207 eV
energy without entropy = -91.30643996 energy(sigma->0) = -91.29474804
--------------------------------------------------------------------------------------------------------
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 -79.7540 2 -79.7660 3 -79.6604 4 -79.7023 5 -93.1163
6 -93.1678 7 -93.0664 8 -93.2032 9 -39.6750 10 -39.6438
11 -39.6791 12 -39.6767 13 -39.6732 14 -39.6445 15 -40.5785
16 -39.8027 17 -39.7201 18 -40.5608
E-fermi : -5.7351 XC(G=0): -2.5771 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3487 2.00000
2 -23.8225 2.00000
3 -23.7932 2.00000
4 -23.2550 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.692 -16.778 -0.031 -0.020 -0.001 0.039 0.025 0.001
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-0.020 0.025 0.013 -10.261 0.062 -0.018 12.676 -0.082
-0.001 0.001 -0.040 0.062 -10.366 0.053 -0.082 12.817
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0.001 -0.001 0.053 -0.082 12.817 -0.071 0.111 -15.769
total augmentation occupancy for first ion, spin component: 1
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0.001 0.001 0.079 -0.123 2.490 0.054 -0.084 0.426
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0.000 0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 319.86962 1178.68286 -398.87542 -84.79829 -150.67643 -678.03051
Hartree 978.03885 1642.80614 445.76242 -60.66600 -95.15841 -441.81152
E(xc) -204.55251 -204.11266 -204.96116 0.02161 -0.17989 -0.60581
Local -1873.46756 -3381.40026 -637.61026 145.71732 237.97805 1096.80410
n-local 14.63548 14.73991 15.86022 -0.65808 0.53749 1.11310
augment 7.46421 6.97843 7.92225 0.08169 0.17481 0.68504
Kinetic 747.39560 733.01154 761.93224 0.23418 7.29368 21.55215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0832600 -1.7609906 -2.4366568 -0.0675645 -0.0306950 -0.2934523
in kB -4.9399293 -2.8214192 -3.9039563 -0.1082502 -0.0491788 -0.4701627
external PRESSURE = -3.8884350 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.177E+03 0.565E+02 0.385E+02 -.190E+03 -.646E+02 0.171E+00 0.125E+02 0.824E+01 0.655E-04 -.259E-03 0.197E-04
-.182E+03 -.642E+02 0.964E+02 0.197E+03 0.694E+02 -.102E+03 -.146E+02 -.513E+01 0.579E+01 0.185E-03 0.115E-03 -.139E-03
0.957E+02 0.512E+02 -.203E+03 -.963E+02 -.564E+02 0.225E+03 0.476E+00 0.503E+01 -.221E+02 -.124E-03 -.458E-04 0.750E-03
0.128E+03 -.128E+03 0.855E+02 -.143E+03 0.130E+03 -.102E+03 0.163E+02 -.174E+01 0.157E+02 -.565E-04 0.226E-03 0.110E-03
0.103E+03 0.147E+03 -.216E+02 -.106E+03 -.149E+03 0.219E+02 0.254E+01 0.265E+01 -.287E+00 -.162E-03 0.280E-03 0.414E-03
-.166E+03 0.874E+02 0.388E+02 0.169E+03 -.891E+02 -.392E+02 -.300E+01 0.170E+01 0.339E+00 0.482E-04 0.134E-03 -.658E-04
0.103E+03 -.107E+03 -.127E+03 -.104E+03 0.109E+03 0.128E+03 0.713E+00 -.219E+01 -.135E+01 -.603E-04 -.393E-03 0.412E-03
-.529E+02 -.158E+03 0.821E+02 0.536E+02 0.161E+03 -.828E+02 -.111E+01 -.323E+01 0.102E+01 0.173E-03 0.351E-04 -.872E-04
0.651E+01 0.396E+02 -.336E+02 -.631E+01 -.421E+02 0.357E+02 -.148E+00 0.250E+01 -.206E+01 -.281E-04 -.497E-04 0.484E-04
0.436E+02 0.199E+02 0.276E+02 -.459E+02 -.203E+02 -.297E+02 0.236E+01 0.358E+00 0.207E+01 -.319E-04 -.108E-04 0.169E-04
-.271E+02 0.256E+02 0.417E+02 0.281E+02 -.270E+02 -.445E+02 -.947E+00 0.139E+01 0.274E+01 0.172E-04 -.204E-04 -.498E-04
-.440E+02 0.125E+02 -.282E+02 0.462E+02 -.128E+02 0.305E+02 -.217E+01 0.259E+00 -.230E+01 0.325E-04 0.107E-04 0.348E-04
0.497E+02 -.190E+02 -.116E+02 -.528E+02 0.198E+02 0.116E+02 0.311E+01 -.802E+00 0.311E-01 -.885E-05 -.718E-05 0.695E-04
-.108E+02 -.289E+02 -.464E+02 0.124E+02 0.304E+02 0.487E+02 -.160E+01 -.144E+01 -.233E+01 -.176E-04 0.201E-04 0.640E-04
-.516E+00 -.747E+01 0.156E+02 0.248E+01 0.111E+02 -.186E+02 -.194E+01 -.365E+01 0.292E+01 0.203E-04 -.299E-04 0.338E-04
0.280E+01 -.255E+02 0.489E+02 -.340E+01 0.265E+02 -.520E+02 0.610E+00 -.968E+00 0.303E+01 0.105E-04 0.401E-04 -.525E-04
-.281E+02 -.411E+02 -.161E+02 0.295E+02 0.433E+02 0.178E+02 -.137E+01 -.223E+01 -.180E+01 -.231E-04 0.465E-04 0.293E-05
0.165E+02 0.106E+02 -.128E+02 -.185E+02 -.143E+02 0.157E+02 0.194E+01 0.366E+01 -.293E+01 0.368E-04 0.947E-05 0.252E-04
-----------------------------------------------------------------------------------------------
-.134E+01 -.866E+01 -.665E+01 -.103E-12 -.304E-12 -.533E-14 0.131E+01 0.865E+01 0.668E+01 0.756E-04 0.101E-03 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75990 2.23921 4.98380 -0.050819 -0.083893 0.062696
5.93322 4.57414 4.27607 -0.010580 0.056222 -0.033072
3.10876 3.50319 6.72264 -0.039626 -0.100960 -0.037201
3.49982 5.53697 5.00541 0.498712 0.194583 -0.463829
3.35678 2.14149 5.83051 -0.051139 0.081023 0.054249
6.15687 2.97099 4.54323 0.035980 -0.012489 -0.031072
2.91041 5.11506 6.47218 -0.121330 0.034953 0.301015
4.96861 5.89779 4.31042 -0.392051 -0.074453 0.281309
3.42908 1.00371 6.77456 0.045974 0.029274 0.071433
2.24356 1.97308 4.85521 0.023466 -0.022513 -0.026038
6.59927 2.32985 3.28100 0.052381 0.002310 -0.037586
7.17158 2.84257 5.62408 -0.008313 -0.051279 0.018093
1.47264 5.47892 6.46563 -0.067379 -0.050318 0.049665
3.66076 5.79937 7.55962 -0.001577 0.074613 0.009570
3.40109 9.28684 5.05171 0.021635 -0.046824 -0.078191
4.69533 6.34240 2.92498 0.011069 0.036593 -0.062440
5.61815 6.94422 5.14649 0.079723 0.002474 -0.069043
3.11504 8.74538 5.48304 -0.026126 -0.069318 -0.009561
-----------------------------------------------------------------------------------
total drift: -0.032121 -0.009322 0.023135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2889020739 eV
energy without entropy= -91.3064399637 energy(sigma->0) = -91.29474804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.220
2 1.234 2.981 0.005 4.219
3 1.239 2.969 0.006 4.213
4 1.240 2.964 0.006 4.209
5 0.674 0.957 0.306 1.937
6 0.671 0.957 0.311 1.939
7 0.676 0.968 0.310 1.954
8 0.674 0.952 0.300 1.925
9 0.153 0.001 0.000 0.154
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.199
User time (sec): 158.964
System time (sec): 1.236
Elapsed time (sec): 160.465
Maximum memory used (kb): 889948.
Average memory used (kb): N/A
Minor page faults: 147316
Major page faults: 0
Voluntary context switches: 4572