./iterations/neb0_image02_iter29_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 2024.09.29 21:49:03
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 0.469 0.239 0.475- 5 1.64 6 1.64
2 0.544 0.476 0.374- 6 1.65 8 1.65
3 0.333 0.378 0.660- 7 1.64 5 1.65
4 0.282 0.638 0.604- 18 0.95 7 1.65
5 0.330 0.246 0.562- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.597 0.331 0.432- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.270 0.519 0.718- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.529 0.641 0.378- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.321 0.123 0.645- 5 1.49
10 0.215 0.254 0.468- 5 1.49
11 0.669 0.252 0.329- 6 1.48
12 0.685 0.347 0.551- 6 1.49
13 0.125 0.498 0.737- 7 1.48
14 0.341 0.543 0.847- 7 1.49
15 0.388 0.683 0.357- 8 1.49
16 0.609 0.703 0.268- 8 1.49
17 0.566 0.686 0.515- 8 1.49
18 0.335 0.717 0.611- 4 0.95
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)
0.468622680 0.238563260 0.474622380
0.544167250 0.476012700 0.374030920
0.333380440 0.378097820 0.660022370
0.281719470 0.637834990 0.604378340
0.330151140 0.245931040 0.561655800
0.597115320 0.331325340 0.431939640
0.270451510 0.518614700 0.717508310
0.529275260 0.640695670 0.378394560
0.321266670 0.122530810 0.645147440
0.214516240 0.253749610 0.467936430
0.669491230 0.252376780 0.329447520
0.685300330 0.346731960 0.550870190
0.125184150 0.498089970 0.736554330
0.341282690 0.543094860 0.846855520
0.388196330 0.682909990 0.357226850
0.609312870 0.702631300 0.268410840
0.565801300 0.686407290 0.515407320
0.334851280 0.716919870 0.610649220
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)
0.46862268 0.23856326 0.47462238
0.54416725 0.47601270 0.37403092
0.33338044 0.37809782 0.66002237
0.28171947 0.63783499 0.60437834
0.33015114 0.24593104 0.56165580
0.59711532 0.33132534 0.43193964
0.27045151 0.51861470 0.71750831
0.52927526 0.64069567 0.37839456
0.32126667 0.12253081 0.64514744
0.21451624 0.25374961 0.46793643
0.66949123 0.25237678 0.32944752
0.68530033 0.34673196 0.55087019
0.12518415 0.49808997 0.73655433
0.34128269 0.54309486 0.84685552
0.38819633 0.68290999 0.35722685
0.60931287 0.70263130 0.26841084
0.56580130 0.68640729 0.51540732
0.33485128 0.71691987 0.61064922
position of ions in cartesian coordinates (Angst):
4.68622680 2.38563260 4.74622380
5.44167250 4.76012700 3.74030920
3.33380440 3.78097820 6.60022370
2.81719470 6.37834990 6.04378340
3.30151140 2.45931040 5.61655800
5.97115320 3.31325340 4.31939640
2.70451510 5.18614700 7.17508310
5.29275260 6.40695670 3.78394560
3.21266670 1.22530810 6.45147440
2.14516240 2.53749610 4.67936430
6.69491230 2.52376780 3.29447520
6.85300330 3.46731960 5.50870190
1.25184150 4.98089970 7.36554330
3.41282690 5.43094860 8.46855520
3.88196330 6.82909990 3.57226850
6.09312870 7.02631300 2.68410840
5.65801300 6.86407290 5.15407320
3.34851280 7.16919870 6.10649220
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3679878E+03 (-0.1429782E+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 = 908.57102568
-Hartree energ DENC = -2702.48279144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91550401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00488636
eigenvalues EBANDS = -270.73586924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.98780063 eV
energy without entropy = 367.99268700 energy(sigma->0) = 367.98942942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3637024E+03 (-0.3490021E+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 = 908.57102568
-Hartree energ DENC = -2702.48279144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91550401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00444271
eigenvalues EBANDS = -634.44760364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.28539531 eV
energy without entropy = 4.28095260 energy(sigma->0) = 4.28391441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9990822E+02 (-0.9956954E+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 = 908.57102568
-Hartree energ DENC = -2702.48279144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91550401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01842148
eigenvalues EBANDS = -734.36980328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62282556 eV
energy without entropy = -95.64124704 energy(sigma->0) = -95.62896605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4513887E+01 (-0.4503081E+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 = 908.57102568
-Hartree energ DENC = -2702.48279144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91550401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02893430
eigenvalues EBANDS = -738.89420277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13671224 eV
energy without entropy = -100.16564653 energy(sigma->0) = -100.14635700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8565990E-01 (-0.8561818E-01)
number of electron 49.9999936 magnetization
augmentation part 2.6816640 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2702.48279144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91550401
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02833450
eigenvalues EBANDS = -738.97926287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22237214 eV
energy without entropy = -100.25070663 energy(sigma->0) = -100.23181697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8655938E+01 (-0.3091323E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1199514 magnetization
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2805.74549631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66909386
PAW double counting = 3103.17443393 -3041.59976061
entropy T*S EENTRO = 0.02058243
eigenvalues EBANDS = -632.29146406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56643389 eV
energy without entropy = -91.58701633 energy(sigma->0) = -91.57329470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8285158E+00 (-0.1837622E+00)
number of electron 49.9999946 magnetization
augmentation part 2.0306912 magnetization
Broyden mixing:
rms(total) = 0.48231E+00 rms(broyden)= 0.48224E+00
rms(prec ) = 0.59085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
1.1438 1.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2832.14220308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76131956
PAW double counting = 4732.75847033 -4671.30650076
entropy T*S EENTRO = 0.02042694
eigenvalues EBANDS = -607.03560795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73791809 eV
energy without entropy = -90.75834503 energy(sigma->0) = -90.74472707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3889550E+00 (-0.5602751E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0538812 magnetization
Broyden mixing:
rms(total) = 0.17066E+00 rms(broyden)= 0.17064E+00
rms(prec ) = 0.23389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2021 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2847.18633720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98729836
PAW double counting = 5427.92076611 -5366.47329189
entropy T*S EENTRO = 0.01954329
eigenvalues EBANDS = -592.82311863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34896308 eV
energy without entropy = -90.36850636 energy(sigma->0) = -90.35547751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9290108E-01 (-0.1453925E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0570450 magnetization
Broyden mixing:
rms(total) = 0.44012E-01 rms(broyden)= 0.43988E-01
rms(prec ) = 0.88296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
2.3462 1.1037 1.1037 1.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2863.68052993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03857365
PAW double counting = 5738.04395034 -5676.65486542
entropy T*S EENTRO = 0.01953623
eigenvalues EBANDS = -577.22890375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25606200 eV
energy without entropy = -90.27559823 energy(sigma->0) = -90.26257408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6917828E-02 (-0.4255391E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0469867 magnetization
Broyden mixing:
rms(total) = 0.31116E-01 rms(broyden)= 0.31103E-01
rms(prec ) = 0.55328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.2609 2.2609 0.9063 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2872.25496163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39109826
PAW double counting = 5768.11076171 -5706.73438947
entropy T*S EENTRO = 0.01974154
eigenvalues EBANDS = -568.98757144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24914417 eV
energy without entropy = -90.26888571 energy(sigma->0) = -90.25572469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3562924E-02 (-0.6416661E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0484586 magnetization
Broyden mixing:
rms(total) = 0.15080E-01 rms(broyden)= 0.15078E-01
rms(prec ) = 0.34410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.6570 2.0338 1.0678 1.0678 1.2080 1.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2873.87875040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37016479
PAW double counting = 5720.84899534 -5659.44228838
entropy T*S EENTRO = 0.01963159
eigenvalues EBANDS = -567.37663692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25270710 eV
energy without entropy = -90.27233869 energy(sigma->0) = -90.25925096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3391118E-02 (-0.6837621E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0526580 magnetization
Broyden mixing:
rms(total) = 0.12747E-01 rms(broyden)= 0.12737E-01
rms(prec ) = 0.23553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.7220 2.5375 0.9500 1.1288 1.1288 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2876.33473678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43459358
PAW double counting = 5715.45237144 -5654.03110384
entropy T*S EENTRO = 0.01951814
eigenvalues EBANDS = -565.00291764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25609822 eV
energy without entropy = -90.27561636 energy(sigma->0) = -90.26260426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 917
total energy-change (2. order) :-0.2802767E-02 (-0.1282763E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0515230 magnetization
Broyden mixing:
rms(total) = 0.71829E-02 rms(broyden)= 0.71819E-02
rms(prec ) = 0.14849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
3.4946 2.4985 2.1395 0.9439 1.0899 1.0899 1.0819 1.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2877.29109963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42478311
PAW double counting = 5698.61973541 -5637.19512286
entropy T*S EENTRO = 0.01959391
eigenvalues EBANDS = -564.04296778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25890098 eV
energy without entropy = -90.27849489 energy(sigma->0) = -90.26543228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3312632E-02 (-0.1352931E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0503583 magnetization
Broyden mixing:
rms(total) = 0.53270E-02 rms(broyden)= 0.53241E-02
rms(prec ) = 0.89044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
4.4397 2.4873 2.3445 1.1318 1.1318 1.0200 0.8983 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2878.82576024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46041693
PAW double counting = 5708.88029930 -5647.45537041
entropy T*S EENTRO = 0.01957298
eigenvalues EBANDS = -562.54754904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26221361 eV
energy without entropy = -90.28178659 energy(sigma->0) = -90.26873794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2243569E-02 (-0.3123182E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0496959 magnetization
Broyden mixing:
rms(total) = 0.35682E-02 rms(broyden)= 0.35671E-02
rms(prec ) = 0.57582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.1905 2.6916 2.2530 1.4993 1.0730 1.0730 1.0912 1.0912 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.22703397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46696492
PAW double counting = 5711.40554634 -5649.98288726
entropy T*S EENTRO = 0.01953028
eigenvalues EBANDS = -562.15275435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26445718 eV
energy without entropy = -90.28398746 energy(sigma->0) = -90.27096727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1614901E-02 (-0.6405991E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0513515 magnetization
Broyden mixing:
rms(total) = 0.36271E-02 rms(broyden)= 0.36239E-02
rms(prec ) = 0.50110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
5.8575 2.8660 2.5161 1.8416 1.0195 1.0195 1.1313 1.1313 1.0540 0.9281
0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.16540383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45207858
PAW double counting = 5706.25099101 -5644.82481584
entropy T*S EENTRO = 0.01948145
eigenvalues EBANDS = -562.20458031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26607208 eV
energy without entropy = -90.28555353 energy(sigma->0) = -90.27256590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6718296E-03 (-0.1079741E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0511412 magnetization
Broyden mixing:
rms(total) = 0.21857E-02 rms(broyden)= 0.21854E-02
rms(prec ) = 0.28731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
6.2739 2.8847 2.3271 2.1773 1.0166 1.0166 1.1155 1.1155 1.0638 1.0638
0.8762 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.27622764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45488624
PAW double counting = 5708.91790154 -5647.49244470
entropy T*S EENTRO = 0.01949232
eigenvalues EBANDS = -562.09652855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26674391 eV
energy without entropy = -90.28623623 energy(sigma->0) = -90.27324135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2489346E-03 (-0.6259784E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0509465 magnetization
Broyden mixing:
rms(total) = 0.78693E-03 rms(broyden)= 0.78594E-03
rms(prec ) = 0.12267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
7.0360 3.6278 2.5634 2.2199 1.5136 1.0295 1.0295 1.1006 1.1006 1.0350
1.0350 0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.24046943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45260604
PAW double counting = 5709.13009277 -5647.70441445
entropy T*S EENTRO = 0.01949232
eigenvalues EBANDS = -562.13047696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26699285 eV
energy without entropy = -90.28648516 energy(sigma->0) = -90.27349029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.2270392E-03 (-0.3574075E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0506577 magnetization
Broyden mixing:
rms(total) = 0.63804E-03 rms(broyden)= 0.63735E-03
rms(prec ) = 0.85547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
7.3196 3.9453 2.6369 2.1868 1.7165 1.0006 1.0006 1.0399 1.0399 1.1095
1.1095 0.9892 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.26500463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45401691
PAW double counting = 5710.96544591 -5649.54020382
entropy T*S EENTRO = 0.01949136
eigenvalues EBANDS = -562.10714249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26721989 eV
energy without entropy = -90.28671125 energy(sigma->0) = -90.27371701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5148648E-04 (-0.4077496E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0506176 magnetization
Broyden mixing:
rms(total) = 0.61679E-03 rms(broyden)= 0.61673E-03
rms(prec ) = 0.78526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.5437 4.2390 2.6075 2.6075 2.1319 1.0439 1.0439 1.4118 1.1191 1.1191
1.0870 1.0870 0.9283 0.9283 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.25911095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45396163
PAW double counting = 5710.65791143 -5649.23274250
entropy T*S EENTRO = 0.01949037
eigenvalues EBANDS = -562.11295823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26727137 eV
energy without entropy = -90.28676175 energy(sigma->0) = -90.27376816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) :-0.6032877E-04 (-0.1388367E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0506351 magnetization
Broyden mixing:
rms(total) = 0.31476E-03 rms(broyden)= 0.31447E-03
rms(prec ) = 0.40339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.6212 4.4621 2.7033 2.7033 2.0442 1.7221 1.0154 1.0154 1.0477 1.0477
1.1013 1.1013 0.8971 0.8971 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.23745539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45314541
PAW double counting = 5709.51152744 -5648.08629657
entropy T*S EENTRO = 0.01948610
eigenvalues EBANDS = -562.13391556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26733170 eV
energy without entropy = -90.28681780 energy(sigma->0) = -90.27382707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5238259E-05 (-0.5021391E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0506351 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.57102568
-Hartree energ DENC = -2879.23037990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45266704
PAW double counting = 5709.36080350 -5647.93547102
entropy T*S EENTRO = 0.01948221
eigenvalues EBANDS = -562.14061565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26733694 eV
energy without entropy = -90.28681915 energy(sigma->0) = -90.27383101
--------------------------------------------------------------------------------------------------------
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 -79.6099 2 -79.6709 3 -79.6002 4 -79.7279 5 -93.0971
6 -93.0609 7 -92.9972 8 -92.7692 9 -39.6624 10 -39.6168
11 -39.5791 12 -39.5580 13 -39.4566 14 -39.6775 15 -39.5510
16 -39.7452 17 -39.8144 18 -44.2644
E-fermi : -5.7164 XC(G=0): -2.6451 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2604 2.00000
2 -24.0211 2.00000
3 -23.6048 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.743 20.543 0.060 0.028 -0.008 -0.076 -0.035 0.010
-0.047 0.060 -10.236 0.012 -0.037 12.641 -0.016 0.050
-0.022 0.028 0.012 -10.235 0.061 -0.016 12.640 -0.081
0.006 -0.008 -0.037 0.061 -10.327 0.050 -0.081 12.764
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total augmentation occupancy for first ion, spin component: 1
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0.165 0.153 2.277 -0.021 0.073 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.083 0.411 0.014 -0.023 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 -42.96816 1075.12020 -123.58310 -60.12388 -43.82681 -591.24410
Hartree 723.91626 1463.56913 691.76906 -62.27472 -25.92791 -434.66073
E(xc) -204.37960 -203.34614 -204.48818 0.10263 -0.00202 -0.28141
Local -1267.65709 -3080.99885 -1164.24674 131.72784 69.47652 1016.53109
n-local 16.55969 15.58293 15.94259 -0.45901 -1.01373 -0.09597
augment 7.71985 6.00002 8.29971 -0.58715 0.10948 0.26292
Kinetic 757.52499 712.51192 765.74274 -7.08239 1.79707 8.79426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7510071 -4.0277317 -3.0308706 1.3033118 0.6126061 -0.6939337
in kB -2.8054240 -6.4531404 -4.8559921 2.0881367 0.9815035 -1.1118049
external PRESSURE = -4.7048522 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.189E+03 0.631E+02 0.371E+02 -.208E+03 -.720E+02 -.253E+01 0.193E+02 0.897E+01 0.898E-05 -.113E-02 0.126E-03
-.556E+02 -.434E+02 0.135E+03 0.478E+02 0.393E+02 -.147E+03 0.799E+01 0.397E+01 0.122E+02 0.726E-03 0.424E-03 0.292E-03
0.192E+02 0.531E+02 -.135E+03 -.641E+01 -.550E+02 0.143E+03 -.127E+02 0.160E+01 -.842E+01 -.366E-03 -.389E-03 0.246E-04
0.100E+03 -.140E+03 0.328E+02 -.123E+03 0.129E+03 -.585E+02 0.219E+02 0.105E+02 0.258E+02 -.943E-03 0.885E-03 -.571E-03
0.118E+03 0.134E+03 -.662E+01 -.121E+03 -.136E+03 0.590E+01 0.239E+01 0.226E+01 0.915E+00 -.392E-03 -.105E-02 -.237E-03
-.166E+03 0.572E+02 0.256E+02 0.170E+03 -.595E+02 -.245E+02 -.371E+01 0.229E+01 -.107E+01 0.102E-02 -.169E-02 0.672E-03
0.777E+02 -.386E+02 -.152E+03 -.804E+02 0.389E+02 0.155E+03 0.251E+01 -.574E+00 -.310E+01 -.497E-03 0.172E-02 -.469E-03
-.316E+02 -.142E+03 0.491E+02 0.302E+02 0.146E+03 -.487E+02 0.112E+01 -.412E+01 -.447E+00 -.195E-03 0.219E-02 0.157E-03
0.119E+02 0.422E+02 -.257E+02 -.121E+02 -.447E+02 0.275E+02 0.192E+00 0.259E+01 -.175E+01 -.618E-04 -.139E-03 -.543E-05
0.446E+02 0.134E+02 0.279E+02 -.471E+02 -.132E+02 -.299E+02 0.244E+01 -.160E+00 0.199E+01 -.692E-04 -.103E-03 0.365E-04
-.339E+02 0.269E+02 0.329E+02 0.355E+02 -.285E+02 -.353E+02 -.157E+01 0.176E+01 0.218E+01 0.110E-03 -.186E-03 -.153E-04
-.430E+02 0.315E+01 -.306E+02 0.449E+02 -.264E+01 0.332E+02 -.188E+01 -.263E+00 -.252E+01 0.133E-03 -.963E-04 0.887E-04
0.492E+02 0.113E+01 -.202E+02 -.525E+02 -.158E+01 0.207E+02 0.316E+01 0.434E+00 -.393E+00 -.871E-04 0.654E-04 0.142E-05
-.111E+02 -.119E+02 -.471E+02 0.126E+02 0.125E+02 0.497E+02 -.146E+01 -.433E+00 -.273E+01 -.117E-04 0.102E-03 0.923E-04
0.282E+02 -.257E+02 0.235E+02 -.312E+02 0.264E+02 -.241E+02 0.300E+01 -.890E+00 0.414E+00 -.169E-04 0.183E-03 0.674E-04
-.228E+02 -.256E+02 0.312E+02 0.246E+02 0.268E+02 -.333E+02 -.161E+01 -.129E+01 0.232E+01 0.121E-04 0.193E-03 -.302E-04
-.237E+02 -.286E+02 -.253E+02 0.247E+02 0.297E+02 0.281E+02 -.735E+00 -.902E+00 -.284E+01 -.492E-04 0.169E-03 0.317E-04
-.404E+02 -.924E+02 -.103E+02 0.457E+02 0.100E+03 0.108E+02 -.478E+01 -.737E+01 -.351E+00 -.623E-03 -.740E-03 -.877E-04
-----------------------------------------------------------------------------------------------
-.137E+02 -.287E+02 -.311E+02 -.497E-13 0.711E-13 0.888E-14 0.137E+02 0.287E+02 0.311E+02 -.131E-02 0.401E-03 0.174E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68623 2.38563 4.74622 -0.085895 -0.078197 0.008568
5.44167 4.76013 3.74031 0.209507 -0.099468 -0.051994
3.33380 3.78098 6.60022 0.064834 -0.223911 -0.152818
2.81719 6.37835 6.04378 -0.399779 -0.485396 0.053447
3.30151 2.45931 5.61656 -0.129095 0.169379 0.186480
5.97115 3.31325 4.31940 -0.019757 0.014805 0.001448
2.70452 5.18615 7.17508 -0.155827 -0.256543 0.015920
5.29275 6.40696 3.78395 -0.237095 -0.213189 -0.065137
3.21267 1.22531 6.45147 0.039607 0.077011 -0.005965
2.14516 2.53750 4.67936 -0.004215 0.029692 0.012341
6.69491 2.52377 3.29448 -0.011658 0.161374 -0.216830
6.85300 3.46732 5.50870 -0.016141 0.241328 0.045967
1.25184 4.98090 7.36554 -0.136851 -0.013870 0.096660
3.41283 5.43095 8.46856 0.008968 0.233382 -0.163525
3.88196 6.82910 3.57227 -0.043256 -0.117362 -0.111841
6.09313 7.02631 2.68411 0.172356 -0.057907 0.183345
5.65801 6.86407 5.15407 0.261724 0.172463 -0.008747
3.34851 7.16920 6.10649 0.482573 0.446409 0.172680
-----------------------------------------------------------------------------------
total drift: -0.012779 -0.009105 0.002973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2673369401 eV
energy without entropy= -90.2868191530 energy(sigma->0) = -90.27383101
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.975 0.005 4.218
2 1.231 2.973 0.004 4.208
3 1.234 2.977 0.004 4.215
4 1.241 2.965 0.010 4.216
5 0.670 0.955 0.306 1.932
6 0.670 0.957 0.306 1.933
7 0.672 0.960 0.304 1.936
8 0.686 0.974 0.202 1.862
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.152
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.16 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 155.343
User time (sec): 154.235
System time (sec): 1.108
Elapsed time (sec): 155.443
Maximum memory used (kb): 888308.
Average memory used (kb): N/A
Minor page faults: 168500
Major page faults: 0
Voluntary context switches: 2664