./iterations/neb0_image04_iter104_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:19:44
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 0.467 0.234 0.490- 5 1.64 6 1.65
2 0.518 0.486 0.403- 6 1.64 8 1.65
3 0.322 0.356 0.682- 7 1.64 5 1.65
4 0.343 0.603 0.578- 18 0.97 7 1.66
5 0.329 0.228 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.278 0.513 0.702- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.528 0.651 0.401- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.330 0.102 0.657- 5 1.49
10 0.211 0.233 0.485- 5 1.50
11 0.645 0.284 0.319- 6 1.48
12 0.683 0.352 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.406 0.734 0.394- 8 1.49
16 0.594 0.682 0.270- 8 1.50
17 0.606 0.701 0.518- 8 1.50
18 0.293 0.679 0.543- 4 0.97
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)
0.467313940 0.234275620 0.489900490
0.518329300 0.486326570 0.403022230
0.321814370 0.356201340 0.681777110
0.343039990 0.603107440 0.578015850
0.329122070 0.228305700 0.577316780
0.583345560 0.340854280 0.441024140
0.278304460 0.512840320 0.701964590
0.528331900 0.650712680 0.400592220
0.329782110 0.102300810 0.656929540
0.211161780 0.232834570 0.485317290
0.644538620 0.284179650 0.319187850
0.683310680 0.351542590 0.551086050
0.130675460 0.532066510 0.692812880
0.341969490 0.560081140 0.826907520
0.405571640 0.734270720 0.394097220
0.594322810 0.682312690 0.270031470
0.605908660 0.701434840 0.518470720
0.293243240 0.678870470 0.542604030
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)
0.46731394 0.23427562 0.48990049
0.51832930 0.48632657 0.40302223
0.32181437 0.35620134 0.68177711
0.34303999 0.60310744 0.57801585
0.32912207 0.22830570 0.57731678
0.58334556 0.34085428 0.44102414
0.27830446 0.51284032 0.70196459
0.52833190 0.65071268 0.40059222
0.32978211 0.10230081 0.65692954
0.21116178 0.23283457 0.48531729
0.64453862 0.28417965 0.31918785
0.68331068 0.35154259 0.55108605
0.13067546 0.53206651 0.69281288
0.34196949 0.56008114 0.82690752
0.40557164 0.73427072 0.39409722
0.59432281 0.68231269 0.27003147
0.60590866 0.70143484 0.51847072
0.29324324 0.67887047 0.54260403
position of ions in cartesian coordinates (Angst):
4.67313940 2.34275620 4.89900490
5.18329300 4.86326570 4.03022230
3.21814370 3.56201340 6.81777110
3.43039990 6.03107440 5.78015850
3.29122070 2.28305700 5.77316780
5.83345560 3.40854280 4.41024140
2.78304460 5.12840320 7.01964590
5.28331900 6.50712680 4.00592220
3.29782110 1.02300810 6.56929540
2.11161780 2.32834570 4.85317290
6.44538620 2.84179650 3.19187850
6.83310680 3.51542590 5.51086050
1.30675460 5.32066510 6.92812880
3.41969490 5.60081140 8.26907520
4.05571640 7.34270720 3.94097220
5.94322810 6.82312690 2.70031470
6.05908660 7.01434840 5.18470720
2.93243240 6.78870470 5.42604030
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3700959E+03 (-0.1431171E+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 = 1044.64284532
-Hartree energ DENC = -2838.08835192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19387961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00152726
eigenvalues EBANDS = -269.37880128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.09591698 eV
energy without entropy = 370.09438972 energy(sigma->0) = 370.09540789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662305E+03 (-0.3542371E+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 = 1044.64284532
-Hartree energ DENC = -2838.08835192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19387961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335793
eigenvalues EBANDS = -635.61109054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86545840 eV
energy without entropy = 3.86210046 energy(sigma->0) = 3.86433908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9912630E+02 (-0.9880661E+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 = 1044.64284532
-Hartree energ DENC = -2838.08835192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19387961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02309149
eigenvalues EBANDS = -734.75712108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26083859 eV
energy without entropy = -95.28393008 energy(sigma->0) = -95.26853575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4552679E+01 (-0.4542046E+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 = 1044.64284532
-Hartree energ DENC = -2838.08835192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19387961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03473616
eigenvalues EBANDS = -739.32144426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81351709 eV
energy without entropy = -99.84825326 energy(sigma->0) = -99.82509582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8930847E-01 (-0.8926720E-01)
number of electron 49.9999966 magnetization
augmentation part 2.6662924 magnetization
Broyden mixing:
rms(total) = 0.22133E+01 rms(broyden)= 0.22123E+01
rms(prec ) = 0.27216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -2838.08835192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19387961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03396367
eigenvalues EBANDS = -739.40998023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90282556 eV
energy without entropy = -99.93678923 energy(sigma->0) = -99.91414679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8489157E+01 (-0.2991787E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1118937 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -2940.22932434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82588875
PAW double counting = 3095.47140644 -3033.86717106
entropy T*S EENTRO = 0.02359110
eigenvalues EBANDS = -633.91605555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41366816 eV
energy without entropy = -91.43725926 energy(sigma->0) = -91.42153186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8527065E+00 (-0.1721297E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0257463 magnetization
Broyden mixing:
rms(total) = 0.47898E+00 rms(broyden)= 0.47891E+00
rms(prec ) = 0.58801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.1253 1.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -2967.04665957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92467752
PAW double counting = 4708.61974152 -4647.13355220
entropy T*S EENTRO = 0.01983358
eigenvalues EBANDS = -608.22299906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56096170 eV
energy without entropy = -90.58079528 energy(sigma->0) = -90.56757289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3981243E+00 (-0.5581346E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0467521 magnetization
Broyden mixing:
rms(total) = 0.16332E+00 rms(broyden)= 0.16331E+00
rms(prec ) = 0.22870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.1871 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -2982.84039553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18269147
PAW double counting = 5426.93314184 -5365.45381151
entropy T*S EENTRO = 0.01645057
eigenvalues EBANDS = -593.27891075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16283738 eV
energy without entropy = -90.17928795 energy(sigma->0) = -90.16832091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9429762E-01 (-0.1315964E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0503458 magnetization
Broyden mixing:
rms(total) = 0.43796E-01 rms(broyden)= 0.43774E-01
rms(prec ) = 0.91774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
2.4112 1.1071 1.1071 1.5377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -2999.02735823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18275057
PAW double counting = 5708.86775421 -5647.43973312
entropy T*S EENTRO = 0.01380920
eigenvalues EBANDS = -577.94375890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06853976 eV
energy without entropy = -90.08234896 energy(sigma->0) = -90.07314283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9434633E-02 (-0.6002773E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0384290 magnetization
Broyden mixing:
rms(total) = 0.35562E-01 rms(broyden)= 0.35546E-01
rms(prec ) = 0.59991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
2.3131 2.3131 0.9377 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3008.93059654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58479437
PAW double counting = 5742.09835413 -5680.68535774
entropy T*S EENTRO = 0.01255705
eigenvalues EBANDS = -568.41685291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05910513 eV
energy without entropy = -90.07166218 energy(sigma->0) = -90.06329081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4072407E-02 (-0.1451906E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0447832 magnetization
Broyden mixing:
rms(total) = 0.14177E-01 rms(broyden)= 0.14172E-01
rms(prec ) = 0.33727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
2.6224 2.1330 0.9733 1.2151 1.1828 1.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3009.45315897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47750649
PAW double counting = 5669.75497198 -5608.29551257
entropy T*S EENTRO = 0.01266762
eigenvalues EBANDS = -567.83764860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06317753 eV
energy without entropy = -90.07584515 energy(sigma->0) = -90.06740007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2020628E-02 (-0.5353162E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0461550 magnetization
Broyden mixing:
rms(total) = 0.14249E-01 rms(broyden)= 0.14245E-01
rms(prec ) = 0.25342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
2.6938 2.6938 0.9502 1.1961 1.1961 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3012.31574632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57372413
PAW double counting = 5680.35025245 -5618.88481833
entropy T*S EENTRO = 0.01256948
eigenvalues EBANDS = -565.07917608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06519816 eV
energy without entropy = -90.07776764 energy(sigma->0) = -90.06938799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3213277E-02 (-0.2108681E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0440336 magnetization
Broyden mixing:
rms(total) = 0.78454E-02 rms(broyden)= 0.78435E-02
rms(prec ) = 0.15447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
3.8899 2.4292 2.2900 0.9319 1.0917 1.0917 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3013.51926732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57872483
PAW double counting = 5672.37842670 -5610.91059897
entropy T*S EENTRO = 0.01236178
eigenvalues EBANDS = -563.88605498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06841144 eV
energy without entropy = -90.08077322 energy(sigma->0) = -90.07253203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3902446E-02 (-0.1495797E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0428111 magnetization
Broyden mixing:
rms(total) = 0.66641E-02 rms(broyden)= 0.66619E-02
rms(prec ) = 0.98445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
4.3791 2.4204 2.4204 1.1757 1.1757 1.0526 0.8820 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.16048818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62261576
PAW double counting = 5686.94378418 -5625.47555297
entropy T*S EENTRO = 0.01229923
eigenvalues EBANDS = -562.29296841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07231388 eV
energy without entropy = -90.08461312 energy(sigma->0) = -90.07641363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.2342060E-02 (-0.3170945E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0423357 magnetization
Broyden mixing:
rms(total) = 0.43859E-02 rms(broyden)= 0.43854E-02
rms(prec ) = 0.66510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
5.7381 2.7117 2.1823 1.6622 1.0917 1.0917 1.1276 1.1276 0.9336 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.46166781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62407184
PAW double counting = 5683.20300050 -5621.73671539
entropy T*S EENTRO = 0.01232556
eigenvalues EBANDS = -561.99366716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07465595 eV
energy without entropy = -90.08698151 energy(sigma->0) = -90.07876447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1693317E-02 (-0.7138021E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0439231 magnetization
Broyden mixing:
rms(total) = 0.33187E-02 rms(broyden)= 0.33149E-02
rms(prec ) = 0.46341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
6.0632 2.8681 2.4288 1.8331 1.1034 1.1034 1.1622 1.1622 0.9921 0.9349
0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.34216588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60646178
PAW double counting = 5676.73981465 -5615.27062173
entropy T*S EENTRO = 0.01237001
eigenvalues EBANDS = -562.10020460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07634926 eV
energy without entropy = -90.08871928 energy(sigma->0) = -90.08047260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.9489592E-03 (-0.2054779E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0436851 magnetization
Broyden mixing:
rms(total) = 0.14307E-02 rms(broyden)= 0.14299E-02
rms(prec ) = 0.18877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9648
6.7409 3.5679 2.5341 2.1223 1.1067 1.1067 1.4332 1.1568 1.1568 0.9359
0.9043 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.40021618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60733024
PAW double counting = 5680.16926845 -5618.70150089
entropy T*S EENTRO = 0.01233345
eigenvalues EBANDS = -562.04250980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07729822 eV
energy without entropy = -90.08963167 energy(sigma->0) = -90.08140937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3621981E-03 (-0.5801748E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0436804 magnetization
Broyden mixing:
rms(total) = 0.86639E-03 rms(broyden)= 0.86590E-03
rms(prec ) = 0.11338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.3142 3.9379 2.5732 2.4940 1.7618 1.0846 1.0846 1.1322 1.1322 0.9789
0.9789 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.37230675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60485822
PAW double counting = 5680.38404272 -5618.91621248
entropy T*S EENTRO = 0.01233817
eigenvalues EBANDS = -562.06837681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07766042 eV
energy without entropy = -90.08999859 energy(sigma->0) = -90.08177314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1656220E-03 (-0.2217919E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0435149 magnetization
Broyden mixing:
rms(total) = 0.39864E-03 rms(broyden)= 0.39850E-03
rms(prec ) = 0.52524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0748
7.6546 4.4185 2.6204 2.6204 2.0105 1.5710 1.1032 1.1032 1.1544 1.1544
0.9555 0.9555 0.8628 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.36356598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60511057
PAW double counting = 5681.61090918 -5620.14318341
entropy T*S EENTRO = 0.01234182
eigenvalues EBANDS = -562.07743473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07782604 eV
energy without entropy = -90.09016786 energy(sigma->0) = -90.08193998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.6045667E-04 (-0.7807918E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0434866 magnetization
Broyden mixing:
rms(total) = 0.29084E-03 rms(broyden)= 0.29075E-03
rms(prec ) = 0.34182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0473
7.7816 4.6268 2.7694 2.3796 2.3796 1.7952 1.0952 1.0952 1.1264 1.1264
0.9661 0.9661 0.8892 0.8892 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.35934846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60515452
PAW double counting = 5681.60383670 -5620.13596853
entropy T*S EENTRO = 0.01234420
eigenvalues EBANDS = -562.08190145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07788650 eV
energy without entropy = -90.09023070 energy(sigma->0) = -90.08200123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1090189E-04 (-0.2748328E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0435308 magnetization
Broyden mixing:
rms(total) = 0.24663E-03 rms(broyden)= 0.24656E-03
rms(prec ) = 0.30685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
7.7770 4.8626 2.9306 2.6077 2.0352 1.7079 1.1079 1.1079 1.1958 1.1958
1.1242 1.1242 0.9139 0.9139 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.35931171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60508475
PAW double counting = 5681.22822603 -5619.76025250
entropy T*S EENTRO = 0.01234567
eigenvalues EBANDS = -562.08198614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07789740 eV
energy without entropy = -90.09024307 energy(sigma->0) = -90.08201262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5100811E-05 (-0.1006389E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0435308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.64284532
-Hartree energ DENC = -3015.35716826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60488507
PAW double counting = 5681.02508495 -5619.55709212
entropy T*S EENTRO = 0.01234353
eigenvalues EBANDS = -562.08395218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07790250 eV
energy without entropy = -90.09024603 energy(sigma->0) = -90.08201701
--------------------------------------------------------------------------------------------------------
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 -79.6194 2 -79.4687 3 -79.7895 4 -79.8367 5 -93.1591
6 -92.9933 7 -93.1775 8 -92.5336 9 -39.6974 10 -39.6269
11 -39.5180 12 -39.5420 13 -39.8570 14 -39.7599 15 -39.5715
16 -39.1220 17 -39.3635 18 -44.1181
E-fermi : -5.5948 XC(G=0): -2.6193 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3953 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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-16.745 20.546 0.059 0.025 -0.017 -0.075 -0.031 0.021
-0.047 0.059 -10.248 0.019 -0.044 12.658 -0.025 0.059
-0.019 0.025 0.019 -10.239 0.062 -0.025 12.646 -0.083
0.013 -0.017 -0.044 0.062 -10.318 0.059 -0.083 12.752
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-0.017 0.021 0.059 -0.083 12.752 -0.079 0.111 -15.681
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.069 -0.046 0.066 0.028 -0.018
0.571 0.140 0.152 0.063 -0.042 0.030 0.013 -0.008
0.162 0.152 2.287 -0.039 0.085 0.297 -0.026 0.060
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-0.018 -0.008 0.060 -0.084 0.394 0.017 -0.023 0.072
------------------------ 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 -57.68979 1213.23933 -110.90885 -43.93801 -130.36896 -679.66902
Hartree 710.22882 1600.08363 705.04601 -21.33372 -69.18626 -492.01749
E(xc) -204.37897 -203.52758 -204.49133 -0.06368 -0.25494 -0.46252
Local -1238.07054 -3358.10210 -1189.30470 57.09063 189.11000 1161.70250
n-local 15.13687 17.03628 16.07547 -1.43661 -0.08617 1.34169
augment 7.75673 5.97631 8.08030 0.69844 0.60794 0.15591
Kinetic 757.72637 713.78110 766.07832 9.45578 10.23117 7.30029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7574632 -3.9799636 -1.8917235 0.4728358 0.0527826 -1.6486369
in kB -2.8157677 -6.3766074 -3.0308765 0.7575669 0.0845672 -2.6414086
external PRESSURE = -4.0744172 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.194E+03 0.644E+02 0.592E+02 -.213E+03 -.724E+02 -.537E+01 0.192E+02 0.789E+01 0.243E-03 -.692E-03 -.268E-03
-.451E+02 -.340E+02 0.140E+03 0.310E+02 0.305E+02 -.147E+03 0.141E+02 0.325E+01 0.735E+01 0.537E-03 0.300E-03 0.112E-03
0.563E+02 0.754E+02 -.178E+03 -.486E+02 -.822E+02 0.194E+03 -.778E+01 0.673E+01 -.162E+02 -.161E-04 -.230E-03 0.133E-03
0.328E+02 -.137E+03 -.116E+02 -.197E+01 0.124E+03 0.321E+01 -.311E+02 0.134E+02 0.860E+01 0.353E-03 0.387E-03 -.398E-05
0.113E+03 0.145E+03 -.807E+01 -.115E+03 -.148E+03 0.720E+01 0.200E+01 0.241E+01 0.919E+00 0.149E-03 -.282E-04 -.120E-04
-.169E+03 0.584E+02 0.426E+02 0.173E+03 -.592E+02 -.433E+02 -.416E+01 0.886E+00 0.621E+00 0.151E-03 -.758E-03 0.106E-03
0.108E+03 -.665E+02 -.144E+03 -.109E+03 0.690E+02 0.146E+03 0.158E+01 -.237E+01 -.185E+01 0.759E-04 -.509E-05 -.110E-03
-.562E+02 -.147E+03 0.601E+02 0.590E+02 0.152E+03 -.618E+02 -.234E+01 -.470E+01 0.160E+01 0.236E-04 0.728E-03 0.258E-05
0.918E+01 0.432E+02 -.254E+02 -.914E+01 -.458E+02 0.271E+02 -.227E-01 0.268E+01 -.169E+01 -.118E-04 -.678E-04 -.150E-04
0.453E+02 0.157E+02 0.270E+02 -.477E+02 -.156E+02 -.289E+02 0.245E+01 -.854E-01 0.192E+01 -.352E-04 -.318E-04 -.205E-04
-.319E+02 0.221E+02 0.404E+02 0.333E+02 -.234E+02 -.432E+02 -.133E+01 0.124E+01 0.268E+01 0.503E-04 -.961E-04 -.237E-04
-.469E+02 0.442E+01 -.271E+02 0.490E+02 -.409E+01 0.295E+02 -.211E+01 -.185E+00 -.232E+01 0.688E-04 -.437E-04 0.643E-05
0.511E+02 -.111E+02 -.116E+02 -.542E+02 0.114E+02 0.116E+02 0.310E+01 -.412E+00 0.232E+00 -.539E-04 0.657E-05 0.201E-04
-.804E+01 -.198E+02 -.488E+02 0.935E+01 0.207E+02 0.517E+02 -.145E+01 -.106E+01 -.270E+01 0.817E-06 0.404E-04 0.430E-04
0.205E+02 -.379E+02 0.221E+02 -.231E+02 0.396E+02 -.225E+02 0.241E+01 -.182E+01 0.193E+00 0.224E-04 0.782E-04 0.197E-04
-.220E+02 -.212E+02 0.385E+02 0.235E+02 0.218E+02 -.411E+02 -.129E+01 -.641E+00 0.268E+01 0.219E-04 0.849E-04 -.205E-04
-.335E+02 -.289E+02 -.223E+02 0.351E+02 0.298E+02 0.245E+02 -.153E+01 -.105E+01 -.242E+01 -.313E-04 0.725E-04 -.246E-04
0.589E+02 -.858E+02 0.310E+02 -.630E+02 0.921E+02 -.340E+02 0.401E+01 -.646E+01 0.317E+01 0.116E-03 -.802E-04 0.700E-04
-----------------------------------------------------------------------------------------------
0.288E+02 -.310E+02 -.107E+02 -.355E-13 0.995E-13 0.639E-13 -.288E+02 0.310E+02 0.107E+02 0.166E-02 -.335E-03 0.146E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67314 2.34276 4.89900 0.032114 0.114320 -0.074092
5.18329 4.86327 4.03022 -0.011076 -0.230072 -0.009208
3.21814 3.56201 6.81777 -0.090833 -0.056419 -0.020520
3.43040 6.03107 5.78016 -0.238658 0.080544 0.251957
3.29122 2.28306 5.77317 -0.175596 0.027036 0.040285
5.83346 3.40854 4.41024 -0.075693 0.022848 -0.042290
2.78304 5.12840 7.01965 0.098276 0.151100 -0.237787
5.28332 6.50713 4.00592 0.427693 0.292486 -0.058674
3.29782 1.02301 6.56930 0.017988 0.098499 -0.006224
2.11162 2.32835 4.85317 0.085512 0.011022 0.056189
6.44539 2.84180 3.19188 0.078434 -0.100452 -0.138031
6.83311 3.51543 5.51086 -0.007261 0.148946 0.007913
1.30675 5.32067 6.92813 -0.041702 -0.110185 0.224742
3.41969 5.60081 8.26908 -0.140141 -0.088108 0.223887
4.05572 7.34271 3.94097 -0.224775 -0.125084 -0.223003
5.94323 6.82313 2.70031 0.217533 0.025604 0.087812
6.05909 7.01435 5.18471 0.059977 -0.076979 -0.193174
2.93243 6.78870 5.42604 -0.011792 -0.185107 0.110219
-----------------------------------------------------------------------------------
total drift: -0.026313 -0.005128 -0.000712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0779025005 eV
energy without entropy= -90.0902460341 energy(sigma->0) = -90.08201701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.236 2.972 0.005 4.213
4 1.246 2.954 0.010 4.209
5 0.671 0.953 0.304 1.928
6 0.670 0.957 0.308 1.935
7 0.676 0.961 0.298 1.935
8 0.681 0.964 0.210 1.856
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.728
User time (sec): 158.860
System time (sec): 0.868
Elapsed time (sec): 159.891
Maximum memory used (kb): 884544.
Average memory used (kb): N/A
Minor page faults: 172172
Major page faults: 0
Voluntary context switches: 2581