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 2024.08.21 22:20:45
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.373 0.463 0.462- 2 1.65 3 1.67 5 1.86 7 1.86
2 0.445 0.484 0.511- 8 0.98 1 1.65
3 0.352 0.359 0.489- 6 1.42 1 1.67
4 0.577 0.492 0.562- 10 1.06 20 1.08 9 1.09
5 0.313 0.548 0.506- 12 1.10 11 1.10 13 1.10 1 1.86
6 0.360 0.323 0.576- 14 1.10 16 1.10 15 1.11 3 1.42
7 0.374 0.470 0.338- 18 1.10 17 1.10 19 1.10 1 1.86
8 0.463 0.435 0.548- 2 0.98
9 0.540 0.469 0.514- 4 1.09
10 0.627 0.480 0.545- 4 1.06
11 0.262 0.531 0.485- 5 1.10
12 0.315 0.550 0.579- 5 1.10
13 0.325 0.615 0.481- 5 1.10
14 0.365 0.250 0.570- 6 1.10
15 0.407 0.347 0.609- 6 1.11
16 0.318 0.339 0.621- 6 1.10
17 0.370 0.540 0.317- 7 1.10
18 0.419 0.441 0.306- 7 1.10
19 0.330 0.435 0.313- 7 1.10
20 0.564 0.538 0.615- 4 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.372661850 0.463475290 0.462377600
0.445190170 0.483758890 0.511017980
0.351616280 0.359401670 0.489382610
0.576887390 0.492442190 0.562472510
0.312878170 0.547854020 0.506123520
0.360355860 0.322808450 0.576025730
0.374433610 0.470022020 0.338256000
0.463165790 0.435218870 0.547624270
0.540135470 0.469424930 0.514476020
0.627359230 0.480249330 0.544938500
0.261819360 0.531374940 0.484543520
0.314650530 0.550342100 0.579323870
0.325261980 0.614859850 0.481098200
0.364529910 0.249883790 0.570402190
0.406551960 0.346981180 0.608752830
0.318294100 0.339478570 0.620666420
0.370386070 0.539952390 0.316651460
0.418552220 0.440873380 0.305867170
0.330044510 0.435043150 0.312521030
0.563960670 0.538205730 0.614890580
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.37266185 0.46347529 0.46237760
0.44519017 0.48375889 0.51101798
0.35161628 0.35940167 0.48938261
0.57688739 0.49244219 0.56247251
0.31287817 0.54785402 0.50612352
0.36035586 0.32280845 0.57602573
0.37443361 0.47002202 0.33825600
0.46316579 0.43521887 0.54762427
0.54013547 0.46942493 0.51447602
0.62735923 0.48024933 0.54493850
0.26181936 0.53137494 0.48454352
0.31465053 0.55034210 0.57932387
0.32526198 0.61485985 0.48109820
0.36452991 0.24988379 0.57040219
0.40655196 0.34698118 0.60875283
0.31829410 0.33947857 0.62066642
0.37038607 0.53995239 0.31665146
0.41855222 0.44087338 0.30586717
0.33004451 0.43504315 0.31252103
0.56396067 0.53820573 0.61489058
position of ions in cartesian coordinates (Angst):
7.45323700 6.95212935 6.93566400
8.90380340 7.25638335 7.66526970
7.03232560 5.39102505 7.34073915
11.53774780 7.38663285 8.43708765
6.25756340 8.21781030 7.59185280
7.20711720 4.84212675 8.64038595
7.48867220 7.05033030 5.07384000
9.26331580 6.52828305 8.21436405
10.80270940 7.04137395 7.71714030
12.54718460 7.20373995 8.17407750
5.23638720 7.97062410 7.26815280
6.29301060 8.25513150 8.68985805
6.50523960 9.22289775 7.21647300
7.29059820 3.74825685 8.55603285
8.13103920 5.20471770 9.13129245
6.36588200 5.09217855 9.30999630
7.40772140 8.09928585 4.74977190
8.37104440 6.61310070 4.58800755
6.60089020 6.52564725 4.68781545
11.27921340 8.07308595 9.22335870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1493
Maximum index for augmentation-charges 2265 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3772000E+03 (-0.9310316E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3726.03899200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.16115669
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.00039196
eigenvalues EBANDS = -259.03748086
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.19998384 eV
energy without entropy = 377.19959188 energy(sigma->0) = 377.19985319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2966670E+03 (-0.2783829E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3726.03899200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.16115669
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04433906
eigenvalues EBANDS = -555.65978984
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.53294383 eV
energy without entropy = 80.57728290 energy(sigma->0) = 80.54772352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1736382E+03 (-0.1729144E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3726.03899200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.16115669
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -729.28592658
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10527280 eV
energy without entropy = -93.04885384 energy(sigma->0) = -93.08646648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2216003E+02 (-0.2211109E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3726.03899200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.16115669
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -751.44595572
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.26530194 eV
energy without entropy = -115.20888298 energy(sigma->0) = -115.24649562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5014777E+00 (-0.5026586E+00)
number of electron 45.0000061 magnetization
augmentation part 2.1446996 magnetization
Broyden mixing:
rms(total) = 0.19748E+01 rms(broyden)= 0.19735E+01
rms(prec ) = 0.21578E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3726.03899200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.16115669
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -751.94743342
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76677964 eV
energy without entropy = -115.71036069 energy(sigma->0) = -115.74797332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1124641E+02 (-0.2886168E+01)
number of electron 45.0000052 magnetization
augmentation part 1.8132952 magnetization
Broyden mixing:
rms(total) = 0.95259E+00 rms(broyden)= 0.95229E+00
rms(prec ) = 0.10110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3826.88061728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.02352179
PAW double counting = 2101.16453034 -2090.70779753
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -644.57558948
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.52036913 eV
energy without entropy = -104.46395017 energy(sigma->0) = -104.50156281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1504594E+01 (-0.4328203E+00)
number of electron 45.0000050 magnetization
augmentation part 1.7535639 magnetization
Broyden mixing:
rms(total) = 0.47386E+00 rms(broyden)= 0.47374E+00
rms(prec ) = 0.50080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
1.3206 1.7045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3874.53989332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.88561459
PAW double counting = 3034.75846902 -3024.46090920
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -598.11463958
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.01577547 eV
energy without entropy = -102.95935651 energy(sigma->0) = -102.99696915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4388006E+00 (-0.5241815E-01)
number of electron 45.0000050 magnetization
augmentation part 1.7716897 magnetization
Broyden mixing:
rms(total) = 0.12473E+00 rms(broyden)= 0.12470E+00
rms(prec ) = 0.14502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3328 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3898.16223105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.35119786
PAW double counting = 3580.98409233 -3570.63748839
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -575.56812862
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.57697485 eV
energy without entropy = -102.52055589 energy(sigma->0) = -102.55816853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8693745E-01 (-0.1072509E-01)
number of electron 45.0000050 magnetization
augmentation part 1.7588617 magnetization
Broyden mixing:
rms(total) = 0.40598E-01 rms(broyden)= 0.40577E-01
rms(prec ) = 0.59412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.1708 1.0868 1.0868 1.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3913.55621200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15745034
PAW double counting = 3790.99448024 -3780.67190169
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -560.86943731
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49003740 eV
energy without entropy = -102.43361844 energy(sigma->0) = -102.47123108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1286133E-01 (-0.2768037E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7568005 magnetization
Broyden mixing:
rms(total) = 0.23405E-01 rms(broyden)= 0.23399E-01
rms(prec ) = 0.39979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
2.3006 2.3006 1.0846 1.2031 1.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3918.73223412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.25625959
PAW double counting = 3774.52989971 -3764.18476527
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -555.80191900
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47717607 eV
energy without entropy = -102.42075711 energy(sigma->0) = -102.45836975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.9651327E-02 (-0.2297231E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7577651 magnetization
Broyden mixing:
rms(total) = 0.11195E-01 rms(broyden)= 0.11191E-01
rms(prec ) = 0.23018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
2.9306 2.5280 1.3072 0.9857 1.1232 1.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3925.82349899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.40672671
PAW double counting = 3765.76328425 -3755.40271841
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -548.86690133
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46752474 eV
energy without entropy = -102.41110578 energy(sigma->0) = -102.44871842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1163344E-02 (-0.3684591E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7551760 magnetization
Broyden mixing:
rms(total) = 0.11232E-01 rms(broyden)= 0.11229E-01
rms(prec ) = 0.17122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
3.1945 2.4885 1.3029 1.1814 1.1814 0.8031 0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3930.66675844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.50050022
PAW double counting = 3756.85175238 -3746.49164599
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -544.11579259
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46636140 eV
energy without entropy = -102.40994244 energy(sigma->0) = -102.44755508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2888153E-02 (-0.1570932E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7548630 magnetization
Broyden mixing:
rms(total) = 0.80685E-02 rms(broyden)= 0.80658E-02
rms(prec ) = 0.12322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
3.8008 2.3984 2.0328 1.4309 1.0872 1.0872 0.9485 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3932.82948376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.52444756
PAW double counting = 3748.93474892 -3738.57465594
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -541.97988935
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46924955 eV
energy without entropy = -102.41283059 energy(sigma->0) = -102.45044323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7011661E-02 (-0.2845539E-03)
number of electron 45.0000050 magnetization
augmentation part 1.7552988 magnetization
Broyden mixing:
rms(total) = 0.87021E-02 rms(broyden)= 0.87011E-02
rms(prec ) = 0.10327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
4.3536 2.5590 2.0786 1.3959 1.1617 1.1617 0.9813 0.7560 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3934.84917050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.53279820
PAW double counting = 3748.15113297 -3737.78826858
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -539.97833633
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47626121 eV
energy without entropy = -102.41984225 energy(sigma->0) = -102.45745489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4464183E-02 ( 0.1717521E-03)
number of electron 45.0000050 magnetization
augmentation part 1.7551880 magnetization
Broyden mixing:
rms(total) = 0.57111E-02 rms(broyden)= 0.57101E-02
rms(prec ) = 0.68494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7655
5.4346 2.6416 2.2497 1.3775 1.3775 1.0138 1.0138 0.9907 0.9907 0.5651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3935.69306480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.53180465
PAW double counting = 3748.57597484 -3738.21200942
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -539.13901369
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.48072540 eV
energy without entropy = -102.42430644 energy(sigma->0) = -102.46191908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5052206E-02 (-0.5542061E-03)
number of electron 45.0000050 magnetization
augmentation part 1.7550900 magnetization
Broyden mixing:
rms(total) = 0.93504E-02 rms(broyden)= 0.93487E-02
rms(prec ) = 0.97222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
5.4089 2.6660 2.2881 1.3499 1.3499 1.0578 1.0578 0.9223 0.9223 0.4466
0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.21635942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.53236992
PAW double counting = 3751.56818681 -3741.20387671
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.62168124
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.48577760 eV
energy without entropy = -102.42935864 energy(sigma->0) = -102.46697128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9574205E-04 ( 0.7055726E-03)
number of electron 45.0000050 magnetization
augmentation part 1.7549735 magnetization
Broyden mixing:
rms(total) = 0.31352E-02 rms(broyden)= 0.31328E-02
rms(prec ) = 0.40713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
6.1926 2.9351 2.3387 1.3477 1.3477 1.1349 1.1349 1.0700 0.8470 0.6888
0.6888 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.21755772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.53209662
PAW double counting = 3751.91342736 -3741.54912078
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.62030186
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.48587334 eV
energy without entropy = -102.42945439 energy(sigma->0) = -102.46706703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4298451E-02 ( 0.9427847E-03)
number of electron 45.0000050 magnetization
augmentation part 1.7549473 magnetization
Broyden mixing:
rms(total) = 0.86301E-02 rms(broyden)= 0.86296E-02
rms(prec ) = 0.87897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
6.2466 2.9988 2.3459 1.3424 1.3424 1.1112 1.1112 1.1698 0.9106 0.6973
0.6973 0.1745 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.39502947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.52609599
PAW double counting = 3754.26100800 -3743.89650168
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.44132767
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49017180 eV
energy without entropy = -102.43375284 energy(sigma->0) = -102.47136548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8397272E-03 ( 0.1944093E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7549206 magnetization
Broyden mixing:
rms(total) = 0.12275E-02 rms(broyden)= 0.12253E-02
rms(prec ) = 0.18513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
6.7114 3.4376 2.2208 2.2208 1.3323 1.3323 1.0503 1.0503 0.9206 0.8369
0.8369 0.6525 0.2084 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.41025708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.52435497
PAW double counting = 3756.07251915 -3745.70777754
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.42543406
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49101152 eV
energy without entropy = -102.43459256 energy(sigma->0) = -102.47220520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3180108E-02 ( 0.1398998E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7549886 magnetization
Broyden mixing:
rms(total) = 0.13923E-01 rms(broyden)= 0.13922E-01
rms(prec ) = 0.13949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
6.6907 3.4476 2.2257 2.2257 1.3313 1.3313 1.0422 1.0422 0.9031 0.9031
0.8188 0.6318 0.2060 0.2060 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.41813121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.51919557
PAW double counting = 3757.84634616 -3747.48122959
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.41595559
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49419163 eV
energy without entropy = -102.43777267 energy(sigma->0) = -102.47538531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8854735E-04 ( 0.2943839E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7550257 magnetization
Broyden mixing:
rms(total) = 0.67326E-02 rms(broyden)= 0.67321E-02
rms(prec ) = 0.67781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
6.9445 3.6255 2.3468 2.3468 1.2987 1.2987 1.2059 1.0209 1.0209 1.0115
0.6791 0.6791 0.4076 0.2016 0.2016 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.42199184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.51935189
PAW double counting = 3757.83419405 -3747.46910698
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.41231032
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49428018 eV
energy without entropy = -102.43786122 energy(sigma->0) = -102.47547386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2644470E-02 ( 0.1944972E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7550374 magnetization
Broyden mixing:
rms(total) = 0.17095E-01 rms(broyden)= 0.17094E-01
rms(prec ) = 0.17112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
7.2203 3.9401 2.3923 2.3923 1.3910 1.3910 1.1208 1.1208 0.9827 0.7810
0.7810 0.6717 0.6717 0.1948 0.1948 0.1047 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.44698606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.51905888
PAW double counting = 3757.76333735 -3747.39810568
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.38981217
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49692465 eV
energy without entropy = -102.44050569 energy(sigma->0) = -102.47811833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2114737E-03 ( 0.4337253E-02)
number of electron 45.0000050 magnetization
augmentation part 1.7549781 magnetization
Broyden mixing:
rms(total) = 0.31573E-02 rms(broyden)= 0.31561E-02
rms(prec ) = 0.32028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
7.4467 4.2489 2.4186 2.4186 1.5804 1.2161 1.2161 1.1096 1.1096 0.8009
0.8009 0.7552 0.7552 0.4754 0.1965 0.1965 0.1006 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.45322617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.51865688
PAW double counting = 3758.02649628 -3747.66127277
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.38337337
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.49713612 eV
energy without entropy = -102.44071716 energy(sigma->0) = -102.47832980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4767566E+02 (-0.4536986E+02)
number of electron 45.0000045 magnetization
augmentation part 1.5861876 magnetization
Broyden mixing:
rms(total) = 0.89622E+01 rms(broyden)= 0.89621E+01
rms(prec ) = 0.89689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
7.4639 4.2591 2.4117 2.4117 1.5773 1.2287 1.2287 1.1085 1.1085 0.7927
0.7927 0.7579 0.7579 0.4769 0.1966 0.1966 0.1007 0.1007 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.47211017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.51851475
PAW double counting = 3757.32702518 -3746.96187565
entropy T*S EENTRO = -0.08156495
eigenvalues EBANDS = -586.01478874
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.17279759 eV
energy without entropy = -150.09123264 energy(sigma->0) = -150.14560928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1344280E+04 (-0.1441401E+04)
number of electron 45.0000043 magnetization
augmentation part 1.5016796 magnetization
Broyden mixing:
rms(total) = 0.17303E+02 rms(broyden)= 0.17302E+02
rms(prec ) = 0.17320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
7.4641 4.2615 2.4095 2.4095 1.5749 1.2254 1.2254 1.1103 1.1103 0.7935
0.7935 0.7583 0.7583 0.4765 0.1967 0.1967 0.1007 0.1007 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3936.42300205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.55747334
PAW double counting = 3758.20592024 -3747.84052995
entropy T*S EENTRO = -0.05524926
eigenvalues EBANDS = -1930.40974024
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1494.45312592 eV
energy without entropy = -1494.39787666 energy(sigma->0) = -1494.43470950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.1393166E+04 (-0.1695481E+03)
number of electron 45.0000050 magnetization
augmentation part 1.7100340 magnetization
Broyden mixing:
rms(total) = 0.16593E+00 rms(broyden)= 0.14014E+00
rms(prec ) = 0.15089E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
7.4634 4.2637 2.4067 2.4067 1.5856 1.2297 1.2297 1.1053 1.1053 0.7938
0.7938 0.7588 0.7588 0.4761 0.1967 0.1967 0.1008 0.1008 0.0006 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3935.81617142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.66984570
PAW double counting = 3764.51582127 -3754.15172445
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -537.96025233
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28689820 eV
energy without entropy = -101.23047924 energy(sigma->0) = -101.26809188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.1412109E+01 (-0.1195011E+01)
number of electron 45.0000050 magnetization
augmentation part 1.7636642 magnetization
Broyden mixing:
rms(total) = 0.10026E+00 rms(broyden)= 0.98182E-01
rms(prec ) = 0.10576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
7.4906 4.2623 2.4156 2.4156 1.4944 1.2159 1.2159 1.1391 1.1391 0.8076
0.8076 0.7602 0.7602 0.4934 0.1961 0.1961 0.0949 0.0949 0.0949 0.0203
0.0029 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3929.31718932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.20985190
PAW double counting = 3712.51850014 -3702.07434506
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -545.49140816
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.69900747 eV
energy without entropy = -102.64258851 energy(sigma->0) = -102.68020115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1794771E+05 (-0.1775630E+05)
number of electron 45.0000001 magnetization
augmentation part 0.3196811 magnetization
Broyden mixing:
rms(total) = 0.16534E+03 rms(broyden)= 0.16534E+03
rms(prec ) = 0.16536E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
7.5084 4.2582 2.4042 2.4042 1.4011 1.2909 1.2110 1.2110 1.0373 0.8037
0.8037 0.7777 0.7777 0.4887 0.1962 0.1962 0.0922 0.0922 0.0927 0.0195
0.0029 0.0020 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3933.78565368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.40625460
PAW double counting = 3736.44242927 -3726.04138789
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -18488.89105458
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18050.41382921 eV
energy without entropy = -18050.35741029 energy(sigma->0) = -18050.39502290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1239123E+06 (-0.1386425E+06)
number of electron 44.9999998 magnetization
augmentation part -0.1395459 magnetization
Broyden mixing:
rms(total) = 0.13487E+03 rms(broyden)= 0.13487E+03
rms(prec ) = 0.13491E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
7.5449 4.3794 2.4589 2.4589 1.5185 1.2791 1.2791 1.0968 1.0968 0.8392
0.7946 0.7946 0.6909 0.5139 0.1963 0.1963 0.0966 0.0966 0.0417 0.0150
0.0150 0.0150 0.0029 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2502.50323527
-Hartree energ DENC = -3955.63553210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.44347506
PAW double counting = 4204.82952736 -4194.37031479
entropy T*S EENTRO = -0.05641876
eigenvalues EBANDS = -142380.41220607
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141962.68946733 eV
energy without entropy = -141962.63304857 energy(sigma->0) = -141962.67066107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------