./iterations/neb0_image09_iter88_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:34:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.213 0.495- 5 1.64 6 1.64
2 0.560 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.355 0.676- 7 1.65 5 1.65
4 0.368 0.584 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.49
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.307 0.852 0.482- 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)
0.472284130 0.213435520 0.494923360
0.560380730 0.452011600 0.401106980
0.328267610 0.354500010 0.676068940
0.368353460 0.584463660 0.538742130
0.335810250 0.216322020 0.586284100
0.603127620 0.299483610 0.444950110
0.296805280 0.515898760 0.669444270
0.507017520 0.599333950 0.450853230
0.339679090 0.101852070 0.680828230
0.218239840 0.209466970 0.494885130
0.659128420 0.232570400 0.324998550
0.701839580 0.305631740 0.556623850
0.150301730 0.538067730 0.656122460
0.351365640 0.575771990 0.794197470
0.323380970 0.879100440 0.413974450
0.475880100 0.678940130 0.329737990
0.611684670 0.663620760 0.535405960
0.306539530 0.852046590 0.481910770
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)
0.47228413 0.21343552 0.49492336
0.56038073 0.45201160 0.40110698
0.32826761 0.35450001 0.67606894
0.36835346 0.58446366 0.53874213
0.33581025 0.21632202 0.58628410
0.60312762 0.29948361 0.44495011
0.29680528 0.51589876 0.66944427
0.50701752 0.59933395 0.45085323
0.33967909 0.10185207 0.68082823
0.21823984 0.20946697 0.49488513
0.65912842 0.23257040 0.32499855
0.70183958 0.30563174 0.55662385
0.15030173 0.53806773 0.65612246
0.35136564 0.57577199 0.79419747
0.32338097 0.87910044 0.41397445
0.47588010 0.67894013 0.32973799
0.61168467 0.66362076 0.53540596
0.30653953 0.85204659 0.48191077
position of ions in cartesian coordinates (Angst):
4.72284130 2.13435520 4.94923360
5.60380730 4.52011600 4.01106980
3.28267610 3.54500010 6.76068940
3.68353460 5.84463660 5.38742130
3.35810250 2.16322020 5.86284100
6.03127620 2.99483610 4.44950110
2.96805280 5.15898760 6.69444270
5.07017520 5.99333950 4.50853230
3.39679090 1.01852070 6.80828230
2.18239840 2.09466970 4.94885130
6.59128420 2.32570400 3.24998550
7.01839580 3.05631740 5.56623850
1.50301730 5.38067730 6.56122460
3.51365640 5.75771990 7.94197470
3.23380970 8.79100440 4.13974450
4.75880100 6.78940130 3.29737990
6.11684670 6.63620760 5.35405960
3.06539530 8.52046590 4.81910770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (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) : 0.3745217E+03 (-0.1428026E+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 = 1076.52418657
-Hartree energ DENC = -2868.11946094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07744861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776674
eigenvalues EBANDS = -266.70304812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.52171085 eV
energy without entropy = 374.50394411 energy(sigma->0) = 374.51578861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720154E+03 (-0.3596642E+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 = 1076.52418657
-Hartree energ DENC = -2868.11946094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07744861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00517388
eigenvalues EBANDS = -638.70582509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50634103 eV
energy without entropy = 2.50116715 energy(sigma->0) = 2.50461640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9918810E+02 (-0.9884874E+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 = 1076.52418657
-Hartree energ DENC = -2868.11946094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07744861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449721
eigenvalues EBANDS = -737.90325123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68176179 eV
energy without entropy = -96.69625900 energy(sigma->0) = -96.68659419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4541387E+01 (-0.4532047E+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 = 1076.52418657
-Hartree energ DENC = -2868.11946094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07744861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01877354
eigenvalues EBANDS = -742.44891413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22314835 eV
energy without entropy = -101.24192189 energy(sigma->0) = -101.22940620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9003608E-01 (-0.8999717E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6977751 magnetization
Broyden mixing:
rms(total) = 0.22667E+01 rms(broyden)= 0.22658E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -2868.11946094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07744861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844535
eigenvalues EBANDS = -742.53862202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31318443 eV
energy without entropy = -101.33162978 energy(sigma->0) = -101.31933288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8646583E+01 (-0.3083995E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1292883 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -2969.97387560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90355829
PAW double counting = 3152.89094014 -3091.27814186
entropy T*S EENTRO = 0.01722165
eigenvalues EBANDS = -637.38564177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66660139 eV
energy without entropy = -92.68382304 energy(sigma->0) = -92.67234194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8658042E+00 (-0.1713367E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0434573 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1132 1.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -2996.32026758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07774167
PAW double counting = 4864.11530831 -4802.62586588
entropy T*S EENTRO = 0.01539761
eigenvalues EBANDS = -612.22244912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80079723 eV
energy without entropy = -91.81619484 energy(sigma->0) = -91.80592977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768881E+00 (-0.5457764E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0625023 magnetization
Broyden mixing:
rms(total) = 0.16267E+00 rms(broyden)= 0.16266E+00
rms(prec ) = 0.22203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1940 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3011.98530508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38054318
PAW double counting = 5632.80122032 -5571.32236206
entropy T*S EENTRO = 0.01426426
eigenvalues EBANDS = -597.47160748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42390909 eV
energy without entropy = -91.43817335 energy(sigma->0) = -91.42866384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8218065E-01 (-0.1305728E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0646039 magnetization
Broyden mixing:
rms(total) = 0.42397E-01 rms(broyden)= 0.42376E-01
rms(prec ) = 0.85856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.4469 1.0963 1.0963 1.7003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3027.77770681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38274217
PAW double counting = 5932.88927174 -5871.46311422
entropy T*S EENTRO = 0.01424837
eigenvalues EBANDS = -582.54650743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34172843 eV
energy without entropy = -91.35597680 energy(sigma->0) = -91.34647789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8877025E-02 (-0.4581589E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0539715 magnetization
Broyden mixing:
rms(total) = 0.30320E-01 rms(broyden)= 0.30308E-01
rms(prec ) = 0.53344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
2.4869 2.4869 0.9527 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3037.81118843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77489605
PAW double counting = 5945.62895346 -5884.21769531
entropy T*S EENTRO = 0.01457966
eigenvalues EBANDS = -572.88173459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33285141 eV
energy without entropy = -91.34743106 energy(sigma->0) = -91.33771129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4516194E-02 (-0.1301510E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0613582 magnetization
Broyden mixing:
rms(total) = 0.14423E-01 rms(broyden)= 0.14415E-01
rms(prec ) = 0.29992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
2.8172 1.9631 1.9631 0.9510 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3038.96516624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67581800
PAW double counting = 5863.12625612 -5801.66719443
entropy T*S EENTRO = 0.01450757
eigenvalues EBANDS = -571.68092637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33736760 eV
energy without entropy = -91.35187516 energy(sigma->0) = -91.34220345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2975475E-02 (-0.3025391E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0617562 magnetization
Broyden mixing:
rms(total) = 0.11499E-01 rms(broyden)= 0.11498E-01
rms(prec ) = 0.19586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
3.6234 2.5582 2.0048 0.9873 1.0070 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3042.03978480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77728710
PAW double counting = 5881.01616618 -5819.55426522
entropy T*S EENTRO = 0.01446413
eigenvalues EBANDS = -568.71354823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34034307 eV
energy without entropy = -91.35480720 energy(sigma->0) = -91.34516445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3789467E-02 (-0.1565969E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0590771 magnetization
Broyden mixing:
rms(total) = 0.43196E-02 rms(broyden)= 0.43159E-02
rms(prec ) = 0.87640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
4.5474 2.5652 2.1746 1.5060 0.9580 1.0198 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3043.64931773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79359808
PAW double counting = 5882.70477449 -5821.24443775
entropy T*S EENTRO = 0.01451173
eigenvalues EBANDS = -567.12259912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34413254 eV
energy without entropy = -91.35864427 energy(sigma->0) = -91.34896978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3389780E-02 (-0.5844645E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0587037 magnetization
Broyden mixing:
rms(total) = 0.35368E-02 rms(broyden)= 0.35349E-02
rms(prec ) = 0.55805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
5.5045 2.6672 2.3525 1.5398 0.9209 1.0942 1.0942 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.28082860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80092298
PAW double counting = 5889.22966526 -5827.77029871
entropy T*S EENTRO = 0.01454072
eigenvalues EBANDS = -566.50086173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34752232 eV
energy without entropy = -91.36206304 energy(sigma->0) = -91.35236923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1518144E-02 (-0.1518892E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0581934 magnetization
Broyden mixing:
rms(total) = 0.35713E-02 rms(broyden)= 0.35709E-02
rms(prec ) = 0.49007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
6.3057 2.8255 2.4087 1.9536 1.2133 1.2133 0.9468 0.9468 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.48352106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80569475
PAW double counting = 5890.09449801 -5828.63682977
entropy T*S EENTRO = 0.01451983
eigenvalues EBANDS = -566.30273999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34904046 eV
energy without entropy = -91.36356030 energy(sigma->0) = -91.35388041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1262368E-02 (-0.3492159E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0595125 magnetization
Broyden mixing:
rms(total) = 0.20073E-02 rms(broyden)= 0.20050E-02
rms(prec ) = 0.27278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
6.9041 3.2376 2.5279 1.9975 1.1507 1.1507 0.9557 0.9557 1.1891 1.0484
1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.29304166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78963512
PAW double counting = 5882.18486269 -5820.72402550
entropy T*S EENTRO = 0.01449247
eigenvalues EBANDS = -566.48156371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35030283 eV
energy without entropy = -91.36479530 energy(sigma->0) = -91.35513366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2765275E-03 (-0.5653823E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0594946 magnetization
Broyden mixing:
rms(total) = 0.12678E-02 rms(broyden)= 0.12675E-02
rms(prec ) = 0.16525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.0686 3.4882 2.6260 2.2614 1.6095 1.1186 1.1186 1.0928 1.0928 0.9179
0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.31092962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79042560
PAW double counting = 5883.73552366 -5822.27532292
entropy T*S EENTRO = 0.01451257
eigenvalues EBANDS = -566.46412642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35057936 eV
energy without entropy = -91.36509193 energy(sigma->0) = -91.35541688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2689921E-03 (-0.4676626E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0594016 magnetization
Broyden mixing:
rms(total) = 0.10732E-02 rms(broyden)= 0.10729E-02
rms(prec ) = 0.13257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0369
7.3397 4.1514 2.6233 2.4167 1.8446 1.1540 1.1540 1.0713 1.0713 0.9134
0.9134 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.27295516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78880115
PAW double counting = 5883.63025275 -5822.16989411
entropy T*S EENTRO = 0.01451657
eigenvalues EBANDS = -566.50090731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35084835 eV
energy without entropy = -91.36536492 energy(sigma->0) = -91.35568721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5394148E-04 (-0.7287567E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0592339 magnetization
Broyden mixing:
rms(total) = 0.48436E-03 rms(broyden)= 0.48420E-03
rms(prec ) = 0.63291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0366
7.6261 4.2948 2.7087 2.4187 1.8797 1.0659 1.0659 1.1702 1.1702 1.1088
1.1088 0.9473 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.28532137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78991242
PAW double counting = 5884.51606862 -5823.05612370
entropy T*S EENTRO = 0.01451293
eigenvalues EBANDS = -566.48928895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35090229 eV
energy without entropy = -91.36541522 energy(sigma->0) = -91.35573994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3723343E-04 (-0.1258747E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0591550 magnetization
Broyden mixing:
rms(total) = 0.32391E-03 rms(broyden)= 0.32331E-03
rms(prec ) = 0.42725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0018
7.7579 4.5308 2.6250 2.6250 1.8158 1.6144 1.0118 1.0118 1.1315 1.1315
1.0306 1.0306 0.9169 0.9169 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.29050381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79031871
PAW double counting = 5884.61162397 -5823.15178476
entropy T*S EENTRO = 0.01450651
eigenvalues EBANDS = -566.48443791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35093953 eV
energy without entropy = -91.36544604 energy(sigma->0) = -91.35577503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1290046E-04 (-0.2613112E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0591553 magnetization
Broyden mixing:
rms(total) = 0.31880E-03 rms(broyden)= 0.31877E-03
rms(prec ) = 0.40440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
7.9173 4.7799 2.7794 2.7167 1.9475 1.9475 1.0477 1.0477 1.1793 1.1793
1.0826 1.0826 0.9294 0.9294 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.28872219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79022810
PAW double counting = 5884.81543134 -5823.35563207
entropy T*S EENTRO = 0.01450764
eigenvalues EBANDS = -566.48610301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095243 eV
energy without entropy = -91.36546007 energy(sigma->0) = -91.35578831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.6905259E-05 (-0.1426828E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0591553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.52418657
-Hartree energ DENC = -3044.28857652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79023156
PAW double counting = 5884.92646082 -5823.46668978
entropy T*S EENTRO = 0.01451001
eigenvalues EBANDS = -566.48623318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095933 eV
energy without entropy = -91.36546934 energy(sigma->0) = -91.35579600
--------------------------------------------------------------------------------------------------------
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 -79.6854 2 -79.7186 3 -79.7181 4 -79.7385 5 -93.1462
6 -93.1354 7 -93.1469 8 -93.1614 9 -39.6877 10 -39.6595
11 -39.6895 12 -39.6384 13 -39.6874 14 -39.6814 15 -40.3957
16 -39.7078 17 -39.6809 18 -40.4050
E-fermi : -5.7284 XC(G=0): -2.5957 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3187 2.00000
2 -23.7973 2.00000
3 -23.7874 2.00000
4 -23.2440 2.00000
5 -14.2718 2.00000
6 -13.0559 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
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-16.761 20.567 0.054 0.026 -0.004 -0.068 -0.032 0.005
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-0.020 0.026 0.013 -10.254 0.066 -0.017 12.667 -0.088
0.003 -0.004 -0.037 0.066 -10.341 0.049 -0.088 12.784
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0.025 -0.032 -0.017 12.667 -0.088 0.023 -15.567 0.118
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total augmentation occupancy for first ion, spin component: 1
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0.147 0.137 2.264 -0.029 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 78.80446 1251.30815 -253.59054 -76.51873 -64.57818 -727.25469
Hartree 788.23983 1700.82357 555.21937 -56.97647 -41.98747 -470.85048
E(xc) -204.59706 -204.00730 -204.67622 -0.04752 -0.09500 -0.63671
Local -1447.83099 -3512.34271 -886.54928 132.69422 102.71686 1173.38160
n-local 15.22464 14.41733 14.95169 -0.04614 0.07426 0.72793
augment 7.61851 6.96461 7.87316 0.04369 0.08667 0.78689
Kinetic 751.94020 732.59634 756.12734 0.76617 3.69101 23.67041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0673609 -2.7069487 -3.1114303 -0.0847856 -0.0918429 -0.1750442
in kB -4.9144560 -4.3370119 -4.9850632 -0.1358416 -0.1471486 -0.2804519
external PRESSURE = -4.7455104 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.188E+03 0.581E+02 0.370E+02 -.206E+03 -.663E+02 -.116E+01 0.173E+02 0.819E+01 -.600E-04 0.644E-04 0.149E-03
-.118E+03 -.409E+02 0.168E+03 0.120E+03 0.418E+02 -.186E+03 -.199E+01 -.961E+00 0.187E+02 0.151E-03 0.156E-03 -.614E-03
0.718E+02 0.543E+02 -.190E+03 -.671E+02 -.591E+02 0.209E+03 -.471E+01 0.477E+01 -.189E+02 -.520E-04 -.518E-05 0.452E-03
0.953E+02 -.156E+03 0.212E+02 -.108E+03 0.167E+03 -.301E+02 0.131E+02 -.105E+02 0.883E+01 -.310E-04 0.115E-03 0.690E-04
0.113E+03 0.140E+03 -.253E+02 -.116E+03 -.142E+03 0.252E+02 0.246E+01 0.235E+01 0.580E-01 -.255E-03 0.267E-03 0.444E-03
-.168E+03 0.768E+02 0.407E+02 0.171E+03 -.779E+02 -.406E+02 -.337E+01 0.107E+01 -.990E-01 0.701E-04 0.719E-03 -.290E-03
0.111E+03 -.885E+02 -.130E+03 -.113E+03 0.902E+02 0.132E+03 0.166E+01 -.170E+01 -.207E+01 0.118E-03 -.276E-03 0.517E-04
-.802E+02 -.152E+03 0.580E+02 0.820E+02 0.155E+03 -.586E+02 -.190E+01 -.297E+01 0.657E+00 0.976E-04 -.501E-03 -.172E-03
0.830E+01 0.402E+02 -.325E+02 -.821E+01 -.427E+02 0.345E+02 -.880E-01 0.247E+01 -.204E+01 -.414E-04 -.360E-04 0.528E-04
0.458E+02 0.167E+02 0.250E+02 -.483E+02 -.169E+02 -.270E+02 0.248E+01 0.157E+00 0.194E+01 -.499E-04 0.481E-05 0.253E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.358E-04 0.107E-04 -.753E-04
-.458E+02 0.736E+01 -.282E+02 0.479E+02 -.723E+01 0.306E+02 -.208E+01 -.116E+00 -.235E+01 0.509E-04 0.457E-04 0.368E-04
0.515E+02 -.144E+02 -.866E+01 -.546E+02 0.149E+02 0.837E+01 0.314E+01 -.475E+00 0.288E+00 -.303E-04 -.192E-04 0.493E-04
-.511E+01 -.248E+02 -.485E+02 0.628E+01 0.260E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.900E-05 0.118E-04 0.499E-04
0.516E+01 -.128E+02 0.286E+02 -.404E+01 0.146E+02 -.332E+02 -.113E+01 -.181E+01 0.459E+01 0.357E-04 -.541E-06 0.246E-04
0.857E+00 -.321E+02 0.428E+02 -.153E+01 0.339E+02 -.455E+02 0.687E+00 -.174E+01 0.265E+01 0.253E-04 0.153E-04 -.500E-04
-.399E+02 -.318E+02 -.193E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.178E+01 0.347E-05 -.161E-05 0.558E-05
0.162E+02 -.375E+01 -.127E+02 -.174E+02 0.192E+01 0.173E+02 0.115E+01 0.185E+01 -.457E+01 0.404E-04 0.135E-04 0.145E-04
-----------------------------------------------------------------------------------------------
-.364E+01 -.847E+01 -.141E+02 0.195E-12 -.391E-13 0.675E-13 0.363E+01 0.844E+01 0.141E+02 0.118E-03 0.584E-03 0.223E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72284 2.13436 4.94923 0.016245 0.019090 -0.019396
5.60381 4.52012 4.01107 0.004773 0.016868 0.017815
3.28268 3.54500 6.76069 0.001076 -0.060710 -0.051183
3.68353 5.84464 5.38742 0.134790 0.030374 -0.115848
3.35810 2.16322 5.86284 -0.023811 0.024590 0.035014
6.03128 2.99484 4.44950 -0.001517 -0.041043 0.007038
2.96805 5.15899 6.69444 -0.063155 -0.047217 0.103018
5.07018 5.99334 4.50853 -0.054787 -0.031949 0.032529
3.39679 1.01852 6.80828 0.001982 0.007419 -0.003958
2.18240 2.09467 4.94885 0.011657 -0.001257 0.016653
6.59128 2.32570 3.24999 -0.009784 -0.019518 -0.000691
7.01840 3.05632 5.56624 0.002052 0.023696 -0.015416
1.50302 5.38068 6.56122 0.010048 0.004530 -0.001368
3.51366 5.75772 7.94197 -0.004085 0.004619 -0.000381
3.23381 8.79100 4.13974 -0.007445 0.061488 -0.014520
4.75880 6.78940 3.29738 0.013415 -0.016074 -0.001141
6.11685 6.63621 5.35406 -0.005399 -0.000626 -0.002944
3.06540 8.52047 4.81911 -0.026054 0.025721 0.014781
-----------------------------------------------------------------------------------
total drift: -0.014185 -0.031524 -0.006009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3509593330 eV
energy without entropy= -91.3654693417 energy(sigma->0) = -91.35579600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.215
2 1.236 2.974 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.236 2.974 0.005 4.215
5 0.672 0.954 0.304 1.930
6 0.672 0.956 0.306 1.934
7 0.673 0.958 0.307 1.938
8 0.673 0.954 0.303 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.303
User time (sec): 157.491
System time (sec): 0.812
Elapsed time (sec): 158.481
Maximum memory used (kb): 884968.
Average memory used (kb): N/A
Minor page faults: 174352
Major page faults: 0
Voluntary context switches: 2695