iterations/neb0_image04_iter164_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 04:08:24
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 0.465 0.248 0.487- 6 1.64 5 1.64
2 0.538 0.497 0.412- 6 1.63 8 1.65
3 0.301 0.354 0.677- 5 1.64 7 1.65
4 0.298 0.592 0.570- 18 0.97 7 1.64
5 0.326 0.231 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.345 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.257 0.510 0.707- 14 1.48 13 1.49 4 1.64 3 1.65
8 0.555 0.660 0.399- 17 1.49 15 1.49 16 1.49 2 1.65
9 0.338 0.106 0.652- 5 1.49
10 0.216 0.220 0.472- 5 1.49
11 0.649 0.290 0.318- 6 1.49
12 0.692 0.345 0.552- 6 1.50
13 0.112 0.519 0.736- 7 1.49
14 0.342 0.554 0.820- 7 1.48
15 0.426 0.733 0.417- 8 1.49
16 0.607 0.691 0.262- 8 1.49
17 0.649 0.711 0.503- 8 1.49
18 0.251 0.667 0.532- 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)
0.465252410 0.248184760 0.487065670
0.537906980 0.497165660 0.412118660
0.300716330 0.353564740 0.676968750
0.298209520 0.591896930 0.570306870
0.325792330 0.230647870 0.571849010
0.589388200 0.345101240 0.442722520
0.257343890 0.509638640 0.706656390
0.555006770 0.660339080 0.398889030
0.337874050 0.106162380 0.652038490
0.215516520 0.219815800 0.472312060
0.648617630 0.289529910 0.317941200
0.691947390 0.344958940 0.552078780
0.111586390 0.518814220 0.735719620
0.342198400 0.554300430 0.820003020
0.426132490 0.733261700 0.416503980
0.606628120 0.691384330 0.262419430
0.649198780 0.710570380 0.502988970
0.250769840 0.667180870 0.532475620
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)
0.46525241 0.24818476 0.48706567
0.53790698 0.49716566 0.41211866
0.30071633 0.35356474 0.67696875
0.29820952 0.59189693 0.57030687
0.32579233 0.23064787 0.57184901
0.58938820 0.34510124 0.44272252
0.25734389 0.50963864 0.70665639
0.55500677 0.66033908 0.39888903
0.33787405 0.10616238 0.65203849
0.21551652 0.21981580 0.47231206
0.64861763 0.28952991 0.31794120
0.69194739 0.34495894 0.55207878
0.11158639 0.51881422 0.73571962
0.34219840 0.55430043 0.82000302
0.42613249 0.73326170 0.41650398
0.60662812 0.69138433 0.26241943
0.64919878 0.71057038 0.50298897
0.25076984 0.66718087 0.53247562
position of ions in cartesian coordinates (Angst):
4.65252410 2.48184760 4.87065670
5.37906980 4.97165660 4.12118660
3.00716330 3.53564740 6.76968750
2.98209520 5.91896930 5.70306870
3.25792330 2.30647870 5.71849010
5.89388200 3.45101240 4.42722520
2.57343890 5.09638640 7.06656390
5.55006770 6.60339080 3.98889030
3.37874050 1.06162380 6.52038490
2.15516520 2.19815800 4.72312060
6.48617630 2.89529910 3.17941200
6.91947390 3.44958940 5.52078780
1.11586390 5.18814220 7.35719620
3.42198400 5.54300430 8.20003020
4.26132490 7.33261700 4.16503980
6.06628120 6.91384330 2.62419430
6.49198780 7.10570380 5.02988970
2.50769840 6.67180870 5.32475620
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3639554E+03 (-0.1435640E+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 = 959.87452336
-Hartree energ DENC = -2753.02730372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95954350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00109147
eigenvalues EBANDS = -275.57513898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.95535069 eV
energy without entropy = 363.95644216 energy(sigma->0) = 363.95571452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3631585E+03 (-0.3503326E+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 = 959.87452336
-Hartree energ DENC = -2753.02730372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95954350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00592890
eigenvalues EBANDS = -638.74067830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.79683174 eV
energy without entropy = 0.79090284 energy(sigma->0) = 0.79485544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9677954E+02 (-0.9646991E+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 = 959.87452336
-Hartree energ DENC = -2753.02730372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95954350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01937303
eigenvalues EBANDS = -735.53366554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98271137 eV
energy without entropy = -96.00208440 energy(sigma->0) = -95.98916904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4226953E+01 (-0.4217186E+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 = 959.87452336
-Hartree energ DENC = -2753.02730372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95954350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02437029
eigenvalues EBANDS = -739.76561531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20966389 eV
energy without entropy = -100.23403417 energy(sigma->0) = -100.21778732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7886100E-01 (-0.7883285E-01)
number of electron 50.0000055 magnetization
augmentation part 2.6864920 magnetization
Broyden mixing:
rms(total) = 0.22340E+01 rms(broyden)= 0.22329E+01
rms(prec ) = 0.27473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2753.02730372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95954350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02392430
eigenvalues EBANDS = -739.84403033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28852489 eV
energy without entropy = -100.31244919 energy(sigma->0) = -100.29649966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8694759E+01 (-0.3095928E+01)
number of electron 50.0000048 magnetization
augmentation part 2.1239470 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2857.22596659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69445327
PAW double counting = 3116.04729680 -3054.48567035
entropy T*S EENTRO = 0.02809701
eigenvalues EBANDS = -632.16165068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59376599 eV
energy without entropy = -91.62186299 energy(sigma->0) = -91.60313165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8592395E+00 (-0.1791283E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0377320 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48351E+00
rms(prec ) = 0.59322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1340 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2884.50427101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81080435
PAW double counting = 4746.18671260 -4684.75218814
entropy T*S EENTRO = 0.02649804
eigenvalues EBANDS = -606.01175694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73452653 eV
energy without entropy = -90.76102457 energy(sigma->0) = -90.74335921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4072880E+00 (-0.5625175E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0592390 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.1764 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2900.60886124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09025107
PAW double counting = 5488.27359320 -5426.85060527
entropy T*S EENTRO = 0.02694371
eigenvalues EBANDS = -590.76823457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32723855 eV
energy without entropy = -90.35418226 energy(sigma->0) = -90.33621979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9496640E-01 (-0.1341992E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0630725 magnetization
Broyden mixing:
rms(total) = 0.43719E-01 rms(broyden)= 0.43697E-01
rms(prec ) = 0.92078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.3660 1.1174 1.1174 1.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2916.89511485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09397003
PAW double counting = 5779.81473469 -5718.44533257
entropy T*S EENTRO = 0.02677789
eigenvalues EBANDS = -575.33698189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23227214 eV
energy without entropy = -90.25905004 energy(sigma->0) = -90.24119811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9000254E-02 (-0.4841165E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0519094 magnetization
Broyden mixing:
rms(total) = 0.34138E-01 rms(broyden)= 0.34123E-01
rms(prec ) = 0.60361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.2726 2.2726 0.9301 1.1422 1.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2925.94851072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46882949
PAW double counting = 5819.51845899 -5758.16407610
entropy T*S EENTRO = 0.02690914
eigenvalues EBANDS = -566.63455725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22327189 eV
energy without entropy = -90.25018103 energy(sigma->0) = -90.23224160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4618395E-02 (-0.8970670E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0565845 magnetization
Broyden mixing:
rms(total) = 0.12532E-01 rms(broyden)= 0.12522E-01
rms(prec ) = 0.33868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.4570 2.4570 1.1665 1.1665 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2927.46542510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41151485
PAW double counting = 5754.83627632 -5693.44022460
entropy T*S EENTRO = 0.02648513
eigenvalues EBANDS = -565.10619143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22789028 eV
energy without entropy = -90.25437542 energy(sigma->0) = -90.23671866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2656789E-02 (-0.4730949E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0584316 magnetization
Broyden mixing:
rms(total) = 0.13978E-01 rms(broyden)= 0.13974E-01
rms(prec ) = 0.25846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.7779 2.5579 1.1451 1.1451 0.9391 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2930.03947221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48427471
PAW double counting = 5754.60047845 -5693.19534802
entropy T*S EENTRO = 0.02672203
eigenvalues EBANDS = -562.61687659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23054707 eV
energy without entropy = -90.25726910 energy(sigma->0) = -90.23945442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2824191E-02 (-0.2091898E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0557592 magnetization
Broyden mixing:
rms(total) = 0.71595E-02 rms(broyden)= 0.71547E-02
rms(prec ) = 0.15616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
3.5339 2.3567 2.3567 1.1150 1.1150 0.9472 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2931.62352615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51814379
PAW double counting = 5754.06659325 -5692.66128085
entropy T*S EENTRO = 0.02685070
eigenvalues EBANDS = -561.06982656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23337126 eV
energy without entropy = -90.26022197 energy(sigma->0) = -90.24232150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4353033E-02 (-0.1269665E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0548924 magnetization
Broyden mixing:
rms(total) = 0.59725E-02 rms(broyden)= 0.59709E-02
rms(prec ) = 0.94765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
4.6780 2.4714 2.4714 1.1877 1.1877 1.0829 0.9085 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.18330978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54960873
PAW double counting = 5760.61026703 -5699.20155553
entropy T*S EENTRO = 0.02682110
eigenvalues EBANDS = -559.54923040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23772430 eV
energy without entropy = -90.26454540 energy(sigma->0) = -90.24666466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2385153E-02 (-0.3286073E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0551018 magnetization
Broyden mixing:
rms(total) = 0.28971E-02 rms(broyden)= 0.28965E-02
rms(prec ) = 0.50895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
5.5609 2.6603 2.3240 1.6403 0.9940 0.9940 1.1101 1.1101 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.45077696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54249457
PAW double counting = 5753.63340207 -5692.22515965
entropy T*S EENTRO = 0.02682892
eigenvalues EBANDS = -559.27657297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24010945 eV
energy without entropy = -90.26693837 energy(sigma->0) = -90.24905242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1579747E-02 (-0.3889864E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0560767 magnetization
Broyden mixing:
rms(total) = 0.30213E-02 rms(broyden)= 0.30188E-02
rms(prec ) = 0.43409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
5.9716 2.8565 2.1132 1.9709 1.0185 1.0185 1.1742 1.1742 0.9634 0.9270
0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.35651142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52888484
PAW double counting = 5749.97460374 -5688.56471189
entropy T*S EENTRO = 0.02677986
eigenvalues EBANDS = -559.36040890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24168920 eV
energy without entropy = -90.26846906 energy(sigma->0) = -90.25061582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8185783E-03 (-0.1554096E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0561762 magnetization
Broyden mixing:
rms(total) = 0.16766E-02 rms(broyden)= 0.16757E-02
rms(prec ) = 0.24045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
6.2759 2.9639 2.2522 2.2522 1.0219 1.0219 1.1902 1.1902 1.0828 0.8882
0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.32392181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52474559
PAW double counting = 5751.35770570 -5689.94774836
entropy T*S EENTRO = 0.02678138
eigenvalues EBANDS = -559.38974485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24250777 eV
energy without entropy = -90.26928916 energy(sigma->0) = -90.25143490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2951459E-03 (-0.4379879E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0560035 magnetization
Broyden mixing:
rms(total) = 0.11263E-02 rms(broyden)= 0.11259E-02
rms(prec ) = 0.15922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
6.8844 3.6071 2.4911 2.3083 1.4854 1.0930 1.0930 0.9414 0.9414 0.9732
0.9732 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.36323781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52638224
PAW double counting = 5753.27389778 -5691.86444664
entropy T*S EENTRO = 0.02679880
eigenvalues EBANDS = -559.35187185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24280292 eV
energy without entropy = -90.26960172 energy(sigma->0) = -90.25173585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.1812198E-03 (-0.3008977E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0557174 magnetization
Broyden mixing:
rms(total) = 0.38542E-03 rms(broyden)= 0.38436E-03
rms(prec ) = 0.62319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9265
7.2266 4.0730 2.5698 2.2992 1.6045 1.2026 1.1572 1.1572 0.9222 0.9222
0.9762 0.9762 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.40416246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52852474
PAW double counting = 5754.61525254 -5693.20634016
entropy T*S EENTRO = 0.02680375
eigenvalues EBANDS = -559.31273711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24298414 eV
energy without entropy = -90.26978789 energy(sigma->0) = -90.25191872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1060080E-03 (-0.9818335E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0556804 magnetization
Broyden mixing:
rms(total) = 0.26624E-03 rms(broyden)= 0.26610E-03
rms(prec ) = 0.39086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.6380 4.5215 2.7647 2.3385 2.1606 1.4489 0.9488 0.9488 0.9877 0.9877
1.0978 1.0978 0.9718 0.9718 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.39962841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52847162
PAW double counting = 5754.51422736 -5693.10522796
entropy T*S EENTRO = 0.02680197
eigenvalues EBANDS = -559.31740928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24309015 eV
energy without entropy = -90.26989212 energy(sigma->0) = -90.25202414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.4994365E-04 (-0.8051778E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0556795 magnetization
Broyden mixing:
rms(total) = 0.26919E-03 rms(broyden)= 0.26912E-03
rms(prec ) = 0.34779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
7.6934 4.6663 2.7559 2.3843 2.2256 1.4379 0.9718 0.9718 0.9923 0.9923
1.0985 1.0985 0.9999 0.9999 0.8960 0.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.39185802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52832782
PAW double counting = 5754.28282542 -5692.87375471
entropy T*S EENTRO = 0.02680221
eigenvalues EBANDS = -559.32515737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24314009 eV
energy without entropy = -90.26994230 energy(sigma->0) = -90.25207416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6599082E-05 (-0.1461273E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0556795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.87452336
-Hartree energ DENC = -2933.38781708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52813121
PAW double counting = 5754.16018422 -5692.75108005
entropy T*S EENTRO = 0.02680265
eigenvalues EBANDS = -559.32904221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24314669 eV
energy without entropy = -90.26994934 energy(sigma->0) = -90.25208091
--------------------------------------------------------------------------------------------------------
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 -79.6848 2 -79.6179 3 -79.5260 4 -79.5307 5 -93.0498
6 -93.0878 7 -92.9019 8 -92.6501 9 -39.5930 10 -39.6069
11 -39.5976 12 -39.6089 13 -39.5385 14 -39.3728 15 -39.5910
16 -39.5468 17 -39.5958 18 -43.9836
E-fermi : -5.6941 XC(G=0): -2.6481 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9308 2.00000
3 -23.5727 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.039 -0.019 0.006 0.049 0.024 -0.008
-16.761 20.567 0.050 0.024 -0.008 -0.062 -0.031 0.010
-0.039 0.050 -10.254 0.019 -0.050 12.667 -0.026 0.066
-0.019 0.024 0.019 -10.249 0.060 -0.026 12.660 -0.080
0.006 -0.008 -0.050 0.060 -10.338 0.066 -0.080 12.779
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-0.008 0.010 0.066 -0.080 12.779 -0.089 0.107 -15.717
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.136 0.066 -0.022 0.054 0.027 -0.009
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0.136 0.126 2.286 -0.041 0.101 0.291 -0.027 0.068
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-0.009 -0.004 0.068 -0.082 0.405 0.019 -0.023 0.075
------------------------ 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 107.06719 1089.36706 -236.56184 -33.18892 -146.72288 -639.07650
Hartree 863.08296 1489.66410 580.63808 -16.66891 -83.91139 -466.72725
E(xc) -204.41520 -203.47948 -204.53618 -0.08717 -0.23420 -0.35508
Local -1558.25616 -3124.31662 -935.77267 41.71519 219.45367 1096.13763
n-local 15.60702 15.45202 16.68734 -0.56762 -0.08212 0.47796
augment 7.94563 6.29466 7.92402 0.63546 0.60349 0.21203
Kinetic 758.99685 716.35802 761.44175 8.62426 10.48365 8.65616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4386529 -3.1271843 -2.6464394 0.4622851 -0.4097761 -0.6750457
in kB -3.9071544 -5.0103038 -4.2400653 0.7406628 -0.6565341 -1.0815429
external PRESSURE = -4.3858412 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
-----------------------------------------------------------------------------------------------
-.481E+02 0.176E+03 0.655E+02 0.506E+02 -.192E+03 -.733E+02 -.254E+01 0.160E+02 0.780E+01 0.487E-03 -.112E-02 -.354E-03
-.528E+02 -.514E+02 0.101E+03 0.390E+02 0.495E+02 -.105E+03 0.139E+02 0.191E+01 0.365E+01 0.535E-03 0.162E-03 0.590E-04
0.649E+02 0.804E+02 -.165E+03 -.609E+02 -.862E+02 0.180E+03 -.408E+01 0.567E+01 -.152E+02 -.917E-04 -.334E-03 0.407E-03
0.521E+02 -.132E+03 0.356E+02 -.233E+02 0.116E+03 -.472E+02 -.288E+02 0.158E+02 0.115E+02 0.442E-03 0.727E-04 0.128E-03
0.975E+02 0.149E+03 0.795E+00 -.998E+02 -.152E+03 -.102E+01 0.224E+01 0.280E+01 0.301E+00 0.108E-03 0.539E-04 0.255E-03
-.163E+03 0.637E+02 0.393E+02 0.166E+03 -.647E+02 -.398E+02 -.362E+01 0.109E+01 0.497E+00 0.182E-03 -.551E-03 -.688E-05
0.922E+02 -.690E+02 -.154E+03 -.932E+02 0.711E+02 0.156E+03 0.116E+01 -.233E+01 -.209E+01 0.136E-03 -.367E-03 -.869E-04
-.533E+02 -.145E+03 0.493E+02 0.543E+02 0.149E+03 -.498E+02 -.106E+01 -.406E+01 0.571E+00 0.515E-04 0.508E-03 -.136E-04
0.482E+01 0.444E+02 -.254E+02 -.455E+01 -.471E+02 0.272E+02 -.269E+00 0.266E+01 -.173E+01 -.766E-05 -.110E-03 0.146E-04
0.418E+02 0.193E+02 0.297E+02 -.442E+02 -.195E+02 -.318E+02 0.231E+01 0.238E+00 0.212E+01 -.550E-04 -.597E-04 -.367E-04
-.300E+02 0.221E+02 0.404E+02 0.312E+02 -.233E+02 -.430E+02 -.126E+01 0.117E+01 0.266E+01 0.559E-04 -.128E-03 0.207E-05
-.443E+02 0.745E+01 -.273E+02 0.463E+02 -.740E+01 0.295E+02 -.212E+01 0.272E-01 -.225E+01 0.719E-04 -.617E-04 -.196E-04
0.468E+02 -.871E+01 -.215E+02 -.499E+02 0.890E+01 0.221E+02 0.308E+01 -.178E+00 -.618E+00 -.836E-04 -.255E-04 0.358E-04
-.146E+02 -.199E+02 -.465E+02 0.164E+02 0.209E+02 0.490E+02 -.186E+01 -.951E+00 -.243E+01 0.289E-04 0.322E-04 0.365E-04
0.178E+02 -.367E+02 0.124E+02 -.203E+02 0.381E+02 -.122E+02 0.264E+01 -.151E+01 -.403E+00 0.504E-04 0.126E-03 0.219E-04
-.180E+02 -.200E+02 0.386E+02 0.191E+02 0.206E+02 -.415E+02 -.105E+01 -.650E+00 0.284E+01 0.136E-04 0.113E-03 0.151E-04
-.318E+02 -.263E+02 -.203E+02 0.338E+02 0.273E+02 0.225E+02 -.193E+01 -.106E+01 -.217E+01 -.650E-04 0.774E-04 -.476E-04
0.569E+02 -.843E+02 0.384E+02 -.609E+02 0.908E+02 -.417E+02 0.394E+01 -.655E+01 0.348E+01 0.617E-04 0.438E-04 0.409E-04
-----------------------------------------------------------------------------------------------
0.194E+02 -.301E+02 -.846E+01 0.568E-13 -.284E-13 0.426E-13 -.194E+02 0.301E+02 0.845E+01 0.192E-02 -.157E-02 0.452E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65252 2.48185 4.87066 0.032273 0.073623 -0.004399
5.37907 4.97166 4.12119 0.033062 -0.029531 0.000147
3.00716 3.53565 6.76969 -0.098870 -0.092045 0.035330
2.98210 5.91897 5.70307 -0.040732 0.129426 -0.092003
3.25792 2.30648 5.71849 -0.032039 -0.000298 0.075399
5.89388 3.45101 4.42723 0.201591 0.060911 -0.044747
2.57344 5.09639 7.06656 0.141171 -0.200030 -0.051447
5.55007 6.60339 3.98889 -0.035853 0.107892 -0.005395
3.37874 1.06162 6.52038 -0.006651 -0.034495 0.014357
2.15517 2.19816 4.72312 -0.061458 0.053437 0.026813
6.48618 2.89530 3.17941 -0.050150 -0.042711 -0.005449
6.91947 3.44959 5.52079 -0.111608 0.079244 -0.038770
1.11586 5.18814 7.35720 -0.013751 0.009652 0.018978
3.42198 5.54300 8.20003 -0.086472 0.026207 0.073118
4.26132 7.33262 4.16504 0.081470 -0.068611 -0.153863
6.06628 6.91384 2.62419 0.086228 -0.006753 -0.007118
6.49199 7.10570 5.02989 0.081069 -0.016937 0.001896
2.50770 6.67181 5.32476 -0.119282 -0.048981 0.157153
-----------------------------------------------------------------------------------
total drift: 0.019667 0.007651 -0.008885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2431466911 eV
energy without entropy= -90.2699493432 energy(sigma->0) = -90.25208091
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.218
2 1.231 2.981 0.004 4.216
3 1.234 2.980 0.005 4.218
4 1.240 2.965 0.010 4.215
5 0.670 0.957 0.311 1.938
6 0.668 0.958 0.313 1.939
7 0.673 0.961 0.303 1.938
8 0.685 0.975 0.205 1.865
9 0.153 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 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
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): 159.138
User time (sec): 158.294
System time (sec): 0.844
Elapsed time (sec): 159.246
Maximum memory used (kb): 889576.
Average memory used (kb): N/A
Minor page faults: 177670
Major page faults: 0
Voluntary context switches: 2401