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 20:16:30
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 0.381 0.452 0.449- 3 1.73 2 1.81 7 1.94 5 2.05
2 0.455 0.482 0.511- 1 1.81
3 0.350 0.347 0.473- 6 1.55 1 1.73
4 0.614 0.514 0.601- 9 1.02 20 1.07 10 1.08
5 0.310 0.537 0.499- 12 1.07 13 1.07 11 1.11 1 2.05
6 0.357 0.310 0.569- 14 1.11 16 1.12 15 1.16 3 1.55
7 0.362 0.451 0.322- 18 1.07 17 1.09 19 1.11 1 1.94
8 0.456 0.535 0.581-
9 0.569 0.500 0.631- 4 1.02
10 0.611 0.484 0.536- 4 1.08
11 0.262 0.509 0.476- 5 1.11
12 0.319 0.529 0.569- 5 1.07
13 0.322 0.601 0.472- 5 1.07
14 0.363 0.238 0.557- 6 1.11
15 0.404 0.339 0.605- 6 1.16
16 0.310 0.328 0.606- 6 1.12
17 0.362 0.519 0.296- 7 1.09
18 0.394 0.410 0.282- 7 1.07
19 0.310 0.426 0.315- 7 1.11
20 0.644 0.562 0.637- 4 1.07
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)
0.380944430 0.451727860 0.448825350
0.454828590 0.481959630 0.511189640
0.350431020 0.346839020 0.473084900
0.613934740 0.513978990 0.601351530
0.310138090 0.536954770 0.499324300
0.356868510 0.309861930 0.569073410
0.362130610 0.451231270 0.322226130
0.455729270 0.534866020 0.581071160
0.569234030 0.500055710 0.630584390
0.611471160 0.483989550 0.536293890
0.262032690 0.508997990 0.475684800
0.318809620 0.529081730 0.569075200
0.322041650 0.600869780 0.471958120
0.362838080 0.237559090 0.557225930
0.403625630 0.339317320 0.604813900
0.310483210 0.328084040 0.606247850
0.361746810 0.519209420 0.296307290
0.393970920 0.410134390 0.282164020
0.310187710 0.426060370 0.314998480
0.643970610 0.561616500 0.636564120
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)
0.38094443 0.45172786 0.44882535
0.45482859 0.48195963 0.51118964
0.35043102 0.34683902 0.47308490
0.61393474 0.51397899 0.60135153
0.31013809 0.53695477 0.49932430
0.35686851 0.30986193 0.56907341
0.36213061 0.45123127 0.32222613
0.45572927 0.53486602 0.58107116
0.56923403 0.50005571 0.63058439
0.61147116 0.48398955 0.53629389
0.26203269 0.50899799 0.47568480
0.31880962 0.52908173 0.56907520
0.32204165 0.60086978 0.47195812
0.36283808 0.23755909 0.55722593
0.40362563 0.33931732 0.60481390
0.31048321 0.32808404 0.60624785
0.36174681 0.51920942 0.29630729
0.39397092 0.41013439 0.28216402
0.31018771 0.42606037 0.31499848
0.64397061 0.56161650 0.63656412
position of ions in cartesian coordinates (Angst):
7.61888860 6.77591790 6.73238025
9.09657180 7.22939445 7.66784460
7.00862040 5.20258530 7.09627350
12.27869480 7.70968485 9.02027295
6.20276180 8.05432155 7.48986450
7.13737020 4.64792895 8.53610115
7.24261220 6.76846905 4.83339195
9.11458540 8.02299030 8.71606740
11.38468060 7.50083565 9.45876585
12.22942320 7.25984325 8.04440835
5.24065380 7.63496985 7.13527200
6.37619240 7.93622595 8.53612800
6.44083300 9.01304670 7.07937180
7.25676160 3.56338635 8.35838895
8.07251260 5.08975980 9.07220850
6.20966420 4.92126060 9.09371775
7.23493620 7.78814130 4.44460935
7.87941840 6.15201585 4.23246030
6.20375420 6.39090555 4.72497720
12.87941220 8.42424750 9.54846180
--------------------------------------------------------------------------------------------------------
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 349493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1811. 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 1494
Maximum index for augmentation-charges 2264 (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) : 0.3558149E+03 (-0.9215321E+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 = 2178.79157084
-Hartree energ DENC = -3429.62574471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.11817631
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.04350767
eigenvalues EBANDS = -251.12430643
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.81487646 eV
energy without entropy = 355.77136879 energy(sigma->0) = 355.80037390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.2816554E+03 (-0.2678138E+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 = 2178.79157084
-Hartree energ DENC = -3429.62574471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.11817631
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.00853546
eigenvalues EBANDS = -532.72765286
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.15948690 eV
energy without entropy = 74.16802236 energy(sigma->0) = 74.16233205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1628034E+03 (-0.1621877E+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 = 2178.79157084
-Hartree energ DENC = -3429.62574471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.11817631
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -695.48314639
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64389013 eV
energy without entropy = -88.58747117 energy(sigma->0) = -88.62508381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2353237E+02 (-0.2344286E+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 = 2178.79157084
-Hartree energ DENC = -3429.62574471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.11817631
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -719.01551427
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.17625801 eV
energy without entropy = -112.11983905 energy(sigma->0) = -112.15745169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5811037E+00 (-0.5804819E+00)
number of electron 45.0000006 magnetization
augmentation part 2.0611438 magnetization
Broyden mixing:
rms(total) = 0.18812E+01 rms(broyden)= 0.18797E+01
rms(prec ) = 0.20753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3429.62574471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.11817631
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -719.59661794
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.75736168 eV
energy without entropy = -112.70094272 energy(sigma->0) = -112.73855536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1108973E+02 (-0.2990105E+01)
number of electron 45.0000010 magnetization
augmentation part 1.6713020 magnetization
Broyden mixing:
rms(total) = 0.93092E+00 rms(broyden)= 0.93048E+00
rms(prec ) = 0.99048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
1.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3527.06537260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.85520470
PAW double counting = 1938.03403694 -1927.41192726
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -615.82348856
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66762818 eV
energy without entropy = -101.61120922 energy(sigma->0) = -101.64882186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1415741E+01 (-0.3910281E+00)
number of electron 45.0000010 magnetization
augmentation part 1.6650527 magnetization
Broyden mixing:
rms(total) = 0.49022E+00 rms(broyden)= 0.49011E+00
rms(prec ) = 0.52127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
1.0670 1.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3561.29773386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.96306979
PAW double counting = 2564.58290258 -2553.93814308
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -582.30590078
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25188675 eV
energy without entropy = -100.19546779 energy(sigma->0) = -100.23308043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4778302E+00 (-0.5938496E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6583070 magnetization
Broyden mixing:
rms(total) = 0.18139E+00 rms(broyden)= 0.18133E+00
rms(prec ) = 0.20086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2274 0.9453 1.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3586.44208039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.52756040
PAW double counting = 2968.41932990 -2957.76261774
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -558.26016734
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77405657 eV
energy without entropy = -99.71763761 energy(sigma->0) = -99.75525025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1207110E+00 (-0.1390379E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6493276 magnetization
Broyden mixing:
rms(total) = 0.50083E-01 rms(broyden)= 0.50045E-01
rms(prec ) = 0.67900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.1542 0.9996 0.9996 1.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3602.48086072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.41203754
PAW double counting = 3157.03600995 -3146.35710464
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -543.00734632
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65334560 eV
energy without entropy = -99.59692664 energy(sigma->0) = -99.63453928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1487466E-01 (-0.1901200E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6534012 magnetization
Broyden mixing:
rms(total) = 0.27579E-01 rms(broyden)= 0.27565E-01
rms(prec ) = 0.44804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
1.9964 1.9964 0.9560 0.9560 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3606.85016134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.51755357
PAW double counting = 3145.02864594 -3134.32523516
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.75319253
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63847094 eV
energy without entropy = -99.58205198 energy(sigma->0) = -99.61966462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.8143129E-02 (-0.6223783E-03)
number of electron 45.0000011 magnetization
augmentation part 1.6505144 magnetization
Broyden mixing:
rms(total) = 0.16367E-01 rms(broyden)= 0.16365E-01
rms(prec ) = 0.30987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
2.6152 2.6152 0.9221 0.9221 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3611.62872374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.64231044
PAW double counting = 3137.15776982 -3126.45021250
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.09539043
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63032781 eV
energy without entropy = -99.57390885 energy(sigma->0) = -99.61152149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.6027508E-02 (-0.6829589E-03)
number of electron 45.0000011 magnetization
augmentation part 1.6500886 magnetization
Broyden mixing:
rms(total) = 0.10026E-01 rms(broyden)= 0.10022E-01
rms(prec ) = 0.18294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
2.8005 2.5219 0.9499 0.9499 1.2908 1.2008 1.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3617.96668200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.77041678
PAW double counting = 3121.66628060 -3110.94683675
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -527.89139752
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62430030 eV
energy without entropy = -99.56788134 energy(sigma->0) = -99.60549398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4107278E-02 (-0.3154557E-03)
number of electron 45.0000011 magnetization
augmentation part 1.6486774 magnetization
Broyden mixing:
rms(total) = 0.71611E-02 rms(broyden)= 0.71549E-02
rms(prec ) = 0.12566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
3.5764 2.4368 1.5926 1.3813 0.9799 0.9799 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3620.87025535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.81525324
PAW double counting = 3120.82869761 -3110.11008900
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -525.03593268
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62840758 eV
energy without entropy = -99.57198862 energy(sigma->0) = -99.60960126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3293361E-02 (-0.1009346E-03)
number of electron 45.0000011 magnetization
augmentation part 1.6491383 magnetization
Broyden mixing:
rms(total) = 0.42076E-02 rms(broyden)= 0.42062E-02
rms(prec ) = 0.77950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
4.7431 2.4084 2.4084 1.2184 1.2184 0.9253 0.9253 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3622.82946756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82893704
PAW double counting = 3116.98201930 -3106.25967135
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -523.09743698
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63170094 eV
energy without entropy = -99.57528198 energy(sigma->0) = -99.61289462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6785902E-02 (-0.1023383E-03)
number of electron 45.0000011 magnetization
augmentation part 1.6490496 magnetization
Broyden mixing:
rms(total) = 0.27649E-02 rms(broyden)= 0.27635E-02
rms(prec ) = 0.45693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.7602 2.8337 2.2449 1.4480 1.0125 1.0125 1.1614 1.1614 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.38790184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.83733314
PAW double counting = 3118.34382586 -3107.62058175
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.55508085
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63848684 eV
energy without entropy = -99.58206788 energy(sigma->0) = -99.61968052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1399128E-01 (-0.9230120E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6484794 magnetization
Broyden mixing:
rms(total) = 0.14525E-01 rms(broyden)= 0.14517E-01
rms(prec ) = 0.14776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
5.7579 2.8323 2.2443 1.4470 1.0126 1.0126 1.1610 1.1610 0.9131 0.9131
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.64813863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82653767
PAW double counting = 3118.08820902 -3107.36493641
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.29806837
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65247812 eV
energy without entropy = -99.59605916 energy(sigma->0) = -99.63367180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.7696114E-04 (-0.2411190E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6488356 magnetization
Broyden mixing:
rms(total) = 0.37119E-02 rms(broyden)= 0.36924E-02
rms(prec ) = 0.43445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
5.7198 2.8563 2.2150 1.5825 1.0267 1.0267 1.2272 0.9600 0.9600 0.9263
0.5060 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.64795031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82654261
PAW double counting = 3118.09825406 -3107.37498339
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.29818273
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65240116 eV
energy without entropy = -99.59598220 energy(sigma->0) = -99.63359484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2237266E-02 ( 0.8527305E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6485613 magnetization
Broyden mixing:
rms(total) = 0.66709E-02 rms(broyden)= 0.66698E-02
rms(prec ) = 0.69233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
5.7295 2.8847 2.2279 1.5963 1.0207 1.0207 1.1802 1.0002 0.9411 0.9411
0.5559 0.1059 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.74850246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82597973
PAW double counting = 3117.78392304 -3107.06089967
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.19905767
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65463842 eV
energy without entropy = -99.59821947 energy(sigma->0) = -99.63583211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1130339E-03 ( 0.9119026E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6486800 magnetization
Broyden mixing:
rms(total) = 0.36273E-02 rms(broyden)= 0.36260E-02
rms(prec ) = 0.40709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
5.8263 2.9144 2.1859 1.7424 1.0259 1.0259 1.1937 0.9501 0.9462 0.9462
0.6274 0.6274 0.0824 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.74363210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82575930
PAW double counting = 3118.01559459 -3107.29254471
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.20384713
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65475146 eV
energy without entropy = -99.59833250 energy(sigma->0) = -99.63594514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3230525E-02 ( 0.7664159E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6487849 magnetization
Broyden mixing:
rms(total) = 0.13046E-01 rms(broyden)= 0.13045E-01
rms(prec ) = 0.13157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
5.8267 2.9180 2.1876 1.7414 1.0258 1.0258 1.1918 0.9524 0.9468 0.9468
0.6416 0.6416 0.0832 0.0209 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.79283123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82381034
PAW double counting = 3117.63506958 -3106.91186949
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.15607977
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65798198 eV
energy without entropy = -99.60156303 energy(sigma->0) = -99.63917566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1230852E-03 ( 0.8556124E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6488179 magnetization
Broyden mixing:
rms(total) = 0.46126E-02 rms(broyden)= 0.46104E-02
rms(prec ) = 0.48572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
5.9677 2.9245 2.0988 1.8232 1.3155 1.3155 1.2265 0.9846 0.9846 0.9275
0.9298 0.9298 0.4869 0.0840 0.0021 0.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.79202094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82348873
PAW double counting = 3117.56591202 -3106.84275003
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.15665344
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65810507 eV
energy without entropy = -99.60168611 energy(sigma->0) = -99.63929875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3252816E-02 ( 0.1023274E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6494993 magnetization
Broyden mixing:
rms(total) = 0.57551E-02 rms(broyden)= 0.57522E-02
rms(prec ) = 0.58944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
6.4998 3.3778 2.2813 2.2813 1.2442 1.2149 1.2149 0.8868 0.8868 0.9032
0.9032 0.8147 0.8147 0.3558 0.0841 0.0021 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.84838575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82078583
PAW double counting = 3116.40891327 -3105.68624978
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.10034005
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66135788 eV
energy without entropy = -99.60493893 energy(sigma->0) = -99.64255157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7690498E-03 ( 0.1196516E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6489247 magnetization
Broyden mixing:
rms(total) = 0.29519E-02 rms(broyden)= 0.29488E-02
rms(prec ) = 0.30629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
7.0735 3.7574 2.3404 2.3404 1.5074 1.2659 1.2659 1.0050 1.0050 0.9197
0.9197 0.6910 0.6910 0.6372 0.2942 0.0841 0.0021 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.90027859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.82006412
PAW double counting = 3116.79343375 -3106.07076212
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.04850269
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66212693 eV
energy without entropy = -99.60570798 energy(sigma->0) = -99.64332062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4087190E-02 ( 0.1015142E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6484507 magnetization
Broyden mixing:
rms(total) = 0.23475E-01 rms(broyden)= 0.23474E-01
rms(prec ) = 0.23511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
7.0763 3.7592 2.3392 2.3392 1.4900 1.2520 1.2520 1.0043 1.0043 0.9193
0.9193 0.6980 0.6980 0.6251 0.2941 0.0841 0.0600 0.0109 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.91409896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.81939455
PAW double counting = 3116.56169232 -3105.83890219
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.03821844
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66621412 eV
energy without entropy = -99.60979517 energy(sigma->0) = -99.64740781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9310503E-04 ( 0.1127524E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6485762 magnetization
Broyden mixing:
rms(total) = 0.46142E-02 rms(broyden)= 0.46112E-02
rms(prec ) = 0.46713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
7.4497 4.0365 2.4329 2.4329 1.7153 1.1874 1.1874 1.0221 1.0221 0.9314
0.9314 0.6772 0.5649 0.5649 0.5457 0.3023 0.0841 0.0600 0.0183 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.91315459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.81930882
PAW double counting = 3116.50729127 -3105.78451916
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.03915217
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66630723 eV
energy without entropy = -99.60988827 energy(sigma->0) = -99.64750091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1909126E+03 (-0.1908849E+03)
number of electron 45.0000012 magnetization
augmentation part 1.6167366 magnetization
Broyden mixing:
rms(total) = 0.10913E+02 rms(broyden)= 0.10913E+02
rms(prec ) = 0.10920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
7.4500 4.0351 2.4347 2.4347 1.7197 1.1881 1.1881 1.0222 1.0222 0.9314
0.9314 0.6761 0.5640 0.5640 0.5493 0.3024 0.0841 0.0600 0.0183 0.0000
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.91713967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.81862420
PAW double counting = 3116.09553645 -3105.37284030
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -711.94699406
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290.57889477 eV
energy without entropy = -290.52247582 energy(sigma->0) = -290.56008845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1917366E+03 (-0.6465876E+02)
number of electron 45.0000012 magnetization
augmentation part 1.6315375 magnetization
Broyden mixing:
rms(total) = 0.10149E+00 rms(broyden)= 0.84241E-01
rms(prec ) = 0.90779E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
7.4751 4.0323 2.4527 2.4527 1.7259 1.1853 1.1853 1.0201 1.0201 0.9313
0.9313 0.6757 0.5687 0.5687 0.5448 0.3027 0.0841 0.0600 0.0181 0.0009
0.0009 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.82271879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.86843899
PAW double counting = 3118.90599348 -3108.18269342
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -520.35524083
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84230197 eV
energy without entropy = -98.78588301 energy(sigma->0) = -98.82349565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.8077487E+00 (-0.7268186E+00)
number of electron 45.0000011 magnetization
augmentation part 1.6524478 magnetization
Broyden mixing:
rms(total) = 0.47544E-01 rms(broyden)= 0.45931E-01
rms(prec ) = 0.50316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
7.4763 4.0645 2.5214 2.3588 1.7348 1.2013 1.2013 1.0156 1.0156 0.9313
0.9313 0.7484 0.5317 0.5317 0.5196 0.2824 0.1518 0.0841 0.0600 0.0107
0.0087 0.0087 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3622.69293775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.69886504
PAW double counting = 3075.58852873 -3064.84292650
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -523.14549874
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65005063 eV
energy without entropy = -99.59363167 energy(sigma->0) = -99.63124431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2963850E-01 ( 0.6126600E-02)
number of electron 45.0000011 magnetization
augmentation part 1.6502857 magnetization
Broyden mixing:
rms(total) = 0.28875E-01 rms(broyden)= 0.28693E-01
rms(prec ) = 0.31006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
7.4750 4.0630 2.5111 2.3671 1.7281 1.2009 1.2009 1.0166 1.0166 0.9318
0.9318 0.7488 0.5267 0.5267 0.5172 0.2910 0.1232 0.1232 0.0841 0.0600
0.0110 0.0091 0.0091 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3623.80837971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.76581214
PAW double counting = 3110.13664376 -3099.39932446
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -522.11835946
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.67968913 eV
energy without entropy = -99.62327018 energy(sigma->0) = -99.66088281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8614779E-02 ( 0.1991148E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6485217 magnetization
Broyden mixing:
rms(total) = 0.35679E-01 rms(broyden)= 0.35666E-01
rms(prec ) = 0.36562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
7.4950 4.1014 2.5552 2.3641 1.6737 1.1812 1.1812 1.0197 1.0197 0.9285
0.9285 0.5535 0.6744 0.5291 0.4839 0.4839 0.4686 0.4686 0.3193 0.0841
0.0600 0.0110 0.0091 0.0091 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3623.91917763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.77067478
PAW double counting = 3111.79819050 -3101.06210155
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -522.01980861
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68830391 eV
energy without entropy = -99.63188495 energy(sigma->0) = -99.66949759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1109164E-03 ( 0.2940059E-01)
number of electron 45.0000011 magnetization
augmentation part 1.6504696 magnetization
Broyden mixing:
rms(total) = 0.21536E-01 rms(broyden)= 0.21532E-01
rms(prec ) = 0.23009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
7.4782 4.1540 2.6016 2.3577 1.6355 0.8013 0.8013 1.2111 1.2111 1.0096
1.0096 0.9187 0.9187 0.7280 0.6844 0.6844 0.5240 0.3682 0.3682 0.1712
0.0841 0.0600 0.0091 0.0091 0.0110 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3623.96498720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.77266452
PAW double counting = 3111.29260591 -3100.55693740
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -521.97567926
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68841483 eV
energy without entropy = -99.63199587 energy(sigma->0) = -99.66960851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3565170E+03 (-0.3384993E+03)
number of electron 45.0000015 magnetization
augmentation part 0.6787236 magnetization
Broyden mixing:
rms(total) = 0.25170E+02 rms(broyden)= 0.25170E+02
rms(prec ) = 0.25213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
7.4745 4.2275 2.5758 2.3350 1.6127 0.7785 0.7785 1.1932 1.1932 1.0238
1.0238 0.9185 0.9185 0.6930 0.6930 0.6276 0.6276 0.3552 0.3552 0.1776
0.0841 0.0600 0.0110 0.0091 0.0091 0.0021 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3624.10959069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.77903427
PAW double counting = 3111.21952074 -3100.48558209
entropy T*S EENTRO = -0.05000719
eigenvalues EBANDS = -878.35915831
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.20544570 eV
energy without entropy = -456.15543852 energy(sigma->0) = -456.18877664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1884124E+06 (-0.1854780E+06)
number of electron 45.0000015 magnetization
augmentation part -1.3027210 magnetization
Broyden mixing:
rms(total) = 0.28907E+03 rms(broyden)= 0.28907E+03
rms(prec ) = 0.28909E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
7.4800 4.2837 2.5928 2.3301 1.5923 0.7823 0.7823 1.2132 1.2132 1.0238
1.0238 0.9185 0.9185 0.6772 0.6772 0.6571 0.6000 0.3554 0.3554 0.1913
0.0841 0.0600 0.0091 0.0091 0.0110 0.0021 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2178.79157084
-Hartree energ DENC = -3623.67390040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.02160633
PAW double counting = 3118.99341160 -3108.25862046
entropy T*S EENTRO = -0.04736446
eigenvalues EBANDS = -189291.46415906
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188868.62868890 eV
energy without entropy = -188868.58132444 energy(sigma->0) = -188868.61290074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
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| |
| 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 = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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