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 2024.08.20 00:47:11
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 0.375 0.473 0.484- 2 1.59 3 1.68 7 1.90 5 1.93
2 0.434 0.519 0.538- 1 1.59
3 0.352 0.368 0.511- 6 1.42 1 1.68
4 0.596 0.457 0.506- 8 1.09 9 1.10 10 1.10 20 1.10
5 0.296 0.543 0.511- 13 1.10 12 1.10 11 1.10 1 1.93
6 0.377 0.320 0.586- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.386 0.468 0.359- 17 1.10 18 1.10 19 1.10 1 1.90
8 0.577 0.391 0.519- 4 1.09
9 0.607 0.461 0.434- 4 1.10
10 0.642 0.467 0.546- 4 1.10
11 0.254 0.510 0.479- 5 1.10
12 0.290 0.544 0.584- 5 1.10
13 0.304 0.610 0.486- 5 1.10
14 0.382 0.250 0.567- 6 1.10
15 0.425 0.346 0.608- 6 1.10
16 0.341 0.324 0.642- 6 1.10
17 0.391 0.536 0.333- 7 1.10
18 0.431 0.429 0.344- 7 1.10
19 0.342 0.434 0.329- 7 1.10
20 0.560 0.509 0.523- 4 1.10
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)
0.374541400 0.472637000 0.484328100
0.434122200 0.519021300 0.537573430
0.351781370 0.368327420 0.511169320
0.596227870 0.457152460 0.505670220
0.296268920 0.542775980 0.511338800
0.376668550 0.320171760 0.585899030
0.385730360 0.467502320 0.358571170
0.576855560 0.390739910 0.519253600
0.606837250 0.460855680 0.434140560
0.641531390 0.467416150 0.545587940
0.253537690 0.510291680 0.478989610
0.289836800 0.544375280 0.583875530
0.304447080 0.610221280 0.485541590
0.382033860 0.249938530 0.566551620
0.425195650 0.346259050 0.608200460
0.340919540 0.324051110 0.641601250
0.390811290 0.535744450 0.333136900
0.431226090 0.429422610 0.343724470
0.342125800 0.434342810 0.328932600
0.559855600 0.509440100 0.523365780
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)
0.37454140 0.47263700 0.48432810
0.43412220 0.51902130 0.53757343
0.35178137 0.36832742 0.51116932
0.59622787 0.45715246 0.50567022
0.29626892 0.54277598 0.51133880
0.37666855 0.32017176 0.58589903
0.38573036 0.46750232 0.35857117
0.57685556 0.39073991 0.51925360
0.60683725 0.46085568 0.43414056
0.64153139 0.46741615 0.54558794
0.25353769 0.51029168 0.47898961
0.28983680 0.54437528 0.58387553
0.30444708 0.61022128 0.48554159
0.38203386 0.24993853 0.56655162
0.42519565 0.34625905 0.60820046
0.34091954 0.32405111 0.64160125
0.39081129 0.53574445 0.33313690
0.43122609 0.42942261 0.34372447
0.34212580 0.43434281 0.32893260
0.55985560 0.50944010 0.52336578
position of ions in cartesian coordinates (Angst):
7.49082800 7.08955500 7.26492150
8.68244400 7.78531950 8.06360145
7.03562740 5.52491130 7.66753980
11.92455740 6.85728690 7.58505330
5.92537840 8.14163970 7.67008200
7.53337100 4.80257640 8.78848545
7.71460720 7.01253480 5.37856755
11.53711120 5.86109865 7.78880400
12.13674500 6.91283520 6.51210840
12.83062780 7.01124225 8.18381910
5.07075380 7.65437520 7.18484415
5.79673600 8.16562920 8.75813295
6.08894160 9.15331920 7.28312385
7.64067720 3.74907795 8.49827430
8.50391300 5.19388575 9.12300690
6.81839080 4.86076665 9.62401875
7.81622580 8.03616675 4.99705350
8.62452180 6.44133915 5.15586705
6.84251600 6.51514215 4.93398900
11.19711200 7.64160150 7.85048670
--------------------------------------------------------------------------------------------------------
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 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. 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 1496
Maximum index for augmentation-charges 2267 (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) : 0.3702120E+03 (-0.9272813E+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 = 2344.47806040
-Hartree energ DENC = -3575.87472167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42704123
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01269333
eigenvalues EBANDS = -257.41731678
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.21204262 eV
energy without entropy = 370.22473595 energy(sigma->0) = 370.21627373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2959688E+03 (-0.2829310E+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 = 2344.47806040
-Hartree energ DENC = -3575.87472167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42704123
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04380610
eigenvalues EBANDS = -553.35499403
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.24325260 eV
energy without entropy = 74.28705870 energy(sigma->0) = 74.25785463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1663793E+03 (-0.1652266E+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 = 2344.47806040
-Hartree energ DENC = -3575.87472167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42704123
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04530405
eigenvalues EBANDS = -719.73282116
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.13607248 eV
energy without entropy = -92.09076843 energy(sigma->0) = -92.12097113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2306313E+02 (-0.2299222E+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 = 2344.47806040
-Hartree energ DENC = -3575.87472167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42704123
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05399777
eigenvalues EBANDS = -742.78725789
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.19920293 eV
energy without entropy = -115.14520516 energy(sigma->0) = -115.18120367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6003633E+00 (-0.6001320E+00)
number of electron 44.9999970 magnetization
augmentation part 2.0640695 magnetization
Broyden mixing:
rms(total) = 0.19262E+01 rms(broyden)= 0.19253E+01
rms(prec ) = 0.21111E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3575.87472167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42704123
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05493970
eigenvalues EBANDS = -743.38667926
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.79956622 eV
energy without entropy = -115.74462653 energy(sigma->0) = -115.78125299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1166032E+02 (-0.3557161E+01)
number of electron 44.9238376 magnetization
augmentation part 1.7011126 magnetization
Broyden mixing:
rms(total) = 0.11456E+01 rms(broyden)= 0.11445E+01
rms(prec ) = 0.12105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3673.09010325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.18059849
PAW double counting = 2084.19436969 -2073.62871144
entropy T*S EENTRO = -0.03308093
eigenvalues EBANDS = -662.56978957
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.45988989 eV
energy without entropy = -127.42680896 energy(sigma->0) = -127.44886292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.8334323E+02 (-0.4018329E+02)
number of electron 50.3542642 magnetization
augmentation part 1.0483192 magnetization
Broyden mixing:
rms(total) = 0.42448E+01 rms(broyden)= 0.42422E+01
rms(prec ) = 0.48929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
1.0220 0.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3693.41515074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.68474561
PAW double counting = 2773.47036617 -2763.00257412
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -726.97091245
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.80311737 eV
energy without entropy = -210.74669842 energy(sigma->0) = -210.78431106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) : 0.1022018E+03 ( 0.9852187E+02)
number of electron 46.4699124 magnetization
augmentation part 1.8186932 magnetization
Broyden mixing:
rms(total) = 0.85549E+00 rms(broyden)= 0.84955E+00
rms(prec ) = 0.97254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
1.4928 0.5348 0.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3707.94341276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.56490917
PAW double counting = 2856.81792750 -2846.23180177
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -614.23938220
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.60135191 eV
energy without entropy = -108.54493295 energy(sigma->0) = -108.58254559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.4761955E+01 ( 0.9970007E+01)
number of electron 46.6270377 magnetization
augmentation part 1.7539241 magnetization
Broyden mixing:
rms(total) = 0.50376E+00 rms(broyden)= 0.50174E+00
rms(prec ) = 0.61165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
1.8121 1.0152 0.4475 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3748.61089596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.98649005
PAW double counting = 3329.08716384 -3318.72267897
entropy T*S EENTRO = -0.03406246
eigenvalues EBANDS = -577.55615034
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.36330672 eV
energy without entropy = -113.32924426 energy(sigma->0) = -113.35195257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9334461E+01 ( 0.1056907E+02)
number of electron 48.6988903 magnetization
augmentation part 1.8627507 magnetization
Broyden mixing:
rms(total) = 0.68306E+00 rms(broyden)= 0.68193E+00
rms(prec ) = 0.92758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.8863 0.9995 0.4513 0.0515 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3789.23616624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.77172783
PAW double counting = 3672.21585308 -3662.00665276
entropy T*S EENTRO = -0.04715356
eigenvalues EBANDS = -547.88220292
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.69776747 eV
energy without entropy = -122.65061391 energy(sigma->0) = -122.68204961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3819332E+01 ( 0.2554924E+02)
number of electron 48.3928334 magnetization
augmentation part 1.8435440 magnetization
Broyden mixing:
rms(total) = 0.66843E+00 rms(broyden)= 0.66824E+00
rms(prec ) = 0.91919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6320
1.8744 1.0239 0.4566 0.2643 0.0515 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3784.24447838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.80345608
PAW double counting = 3649.11918713 -3638.88852507
entropy T*S EENTRO = -0.04249167
eigenvalues EBANDS = -557.75107507
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.51709987 eV
energy without entropy = -126.47460820 energy(sigma->0) = -126.50293598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 124
total energy-change (2. order) : 0.2890542E+01 ( 0.2592455E+02)
number of electron 48.5386160 magnetization
augmentation part 1.8684468 magnetization
Broyden mixing:
rms(total) = 0.69903E+00 rms(broyden)= 0.69861E+00
rms(prec ) = 0.94827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
1.9501 1.0042 0.4601 0.2728 0.1732 0.0516 0.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3783.44263876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.54422856
PAW double counting = 3644.93875852 -3634.70290380
entropy T*S EENTRO = -0.04279118
eigenvalues EBANDS = -555.40803827
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.62655782 eV
energy without entropy = -123.58376664 energy(sigma->0) = -123.61229409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.7868776E+01 ( 0.2540219E+02)
number of electron 49.2544409 magnetization
augmentation part 1.8842698 magnetization
Broyden mixing:
rms(total) = 0.73522E+00 rms(broyden)= 0.73475E+00
rms(prec ) = 0.10342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
1.9748 0.9970 0.4649 0.2506 0.1908 0.0515 0.1214 0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3781.58981858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.55761778
PAW double counting = 3621.40366594 -3611.16585345
entropy T*S EENTRO = -0.04448771
eigenvalues EBANDS = -565.14328534
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.49533424 eV
energy without entropy = -131.45084653 energy(sigma->0) = -131.48050500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 134
total energy-change (2. order) :-0.6139511E+02 ( 0.1772675E+02)
number of electron 49.7308531 magnetization
augmentation part 1.5822523 magnetization
Broyden mixing:
rms(total) = 0.23520E+01 rms(broyden)= 0.23467E+01
rms(prec ) = 0.28225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4566
1.9716 0.9811 0.4801 0.1906 0.2329 0.0515 0.1222 0.0623 0.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3780.52772471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.00964900
PAW double counting = 3620.50915370 -3610.26810446
entropy T*S EENTRO = -0.05419281
eigenvalues EBANDS = -628.04605664
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.89044882 eV
energy without entropy = -192.83625600 energy(sigma->0) = -192.87238454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.5785810E+00 ( 0.4099710E+02)
number of electron 53.6401832 magnetization
augmentation part 1.9463575 magnetization
Broyden mixing:
rms(total) = 0.31397E+01 rms(broyden)= 0.31380E+01
rms(prec ) = 0.40391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4145
1.9673 0.9760 0.4803 0.2077 0.1722 0.1722 0.0515 0.0419 0.0419 0.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3780.21276622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.51924120
PAW double counting = 3613.17598189 -3602.92558339
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -628.29914945
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.31186782 eV
energy without entropy = -192.25544886 energy(sigma->0) = -192.29306150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 134
total energy-change (2. order) :-0.2586868E+02 ( 0.7852988E+02)
number of electron 55.2102914 magnetization
augmentation part 2.0695235 magnetization
Broyden mixing:
rms(total) = 0.26510E+01 rms(broyden)= 0.26471E+01
rms(prec ) = 0.35587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
1.9700 0.9742 0.4814 0.2090 0.1715 0.1715 0.0515 0.0451 0.0451 0.0318
0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3775.23649604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.30548947
PAW double counting = 3608.71537364 -3598.31703042
entropy T*S EENTRO = -0.04800923
eigenvalues EBANDS = -662.08670399
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.18054947 eV
energy without entropy = -218.13254023 energy(sigma->0) = -218.16454639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8852889E+02 ( 0.6157550E+02)
number of electron 57.6121200 magnetization
augmentation part 1.4578399 magnetization
Broyden mixing:
rms(total) = 0.42066E+01 rms(broyden)= 0.42032E+01
rms(prec ) = 0.55385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3550
1.8450 1.0229 0.4765 0.2212 0.1783 0.1783 0.0622 0.0622 0.0515 0.0605
0.0605 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3770.87623818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.45563754
PAW double counting = 3607.88575955 -3597.48722387
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -756.11778144
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.70943823 eV
energy without entropy = -306.65301927 energy(sigma->0) = -306.69063191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.8772663E+02 ( 0.1655988E+03)
number of electron 56.9786163 magnetization
augmentation part 1.8465014 magnetization
Broyden mixing:
rms(total) = 0.27506E+01 rms(broyden)= 0.27470E+01
rms(prec ) = 0.36530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3296
1.7237 1.0694 0.4778 0.1971 0.1971 0.1731 0.0515 0.0816 0.0816 0.0640
0.0640 0.0614 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3763.57561825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.11313849
PAW double counting = 3542.24405256 -3531.87050238
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -677.32428582
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.98280724 eV
energy without entropy = -218.92638828 energy(sigma->0) = -218.96400092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.7050500E+02 ( 0.9023312E+02)
number of electron 56.2154228 magnetization
augmentation part 1.5041611 magnetization
Broyden mixing:
rms(total) = 0.41104E+01 rms(broyden)= 0.41076E+01
rms(prec ) = 0.50726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3133
1.7971 1.0647 0.4699 0.1856 0.1856 0.1321 0.1321 0.0788 0.0788 0.0593
0.0593 0.0515 0.0477 0.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3760.82938878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.35993127
PAW double counting = 3472.53221728 -3462.23557692
entropy T*S EENTRO = -0.05641783
eigenvalues EBANDS = -749.74539678
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.48780465 eV
energy without entropy = -289.43138682 energy(sigma->0) = -289.46899871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.9857503E+02 ( 0.1312849E+03)
number of electron 54.2599434 magnetization
augmentation part 1.8841064 magnetization
Broyden mixing:
rms(total) = 0.15351E+01 rms(broyden)= 0.15243E+01
rms(prec ) = 0.21581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2977
1.7019 1.0913 0.4769 0.1938 0.1938 0.1924 0.1018 0.1018 0.0792 0.0792
0.0580 0.0580 0.0515 0.0466 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3761.55155059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.79569464
PAW double counting = 3504.74636014 -3494.46793908
entropy T*S EENTRO = -0.05638198
eigenvalues EBANDS = -649.86578000
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.91276975 eV
energy without entropy = -190.85638777 energy(sigma->0) = -190.89397576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9863449E+02 ( 0.5131118E+02)
number of electron 55.9425209 magnetization
augmentation part 1.3201295 magnetization
Broyden mixing:
rms(total) = 0.33039E+01 rms(broyden)= 0.33004E+01
rms(prec ) = 0.41691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2842
1.7349 1.0747 0.4749 0.2162 0.1890 0.1890 0.1057 0.1057 0.0860 0.0860
0.0579 0.0579 0.0515 0.0456 0.0370 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3758.29321743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.91194984
PAW double counting = 3477.57653200 -3467.23198676
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -749.94094096
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.54725517 eV
energy without entropy = -289.49083621 energy(sigma->0) = -289.52844885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 134
total energy-change (2. order) :-0.1051786E+03 ( 0.9967746E+02)
number of electron 60.4259920 magnetization
augmentation part 1.0480323 magnetization
Broyden mixing:
rms(total) = 0.36082E+01 rms(broyden)= 0.36062E+01
rms(prec ) = 0.47990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
1.6422 1.1366 0.4773 0.1949 0.1949 0.1813 0.1034 0.1034 0.0754 0.0754
0.0578 0.0578 0.0595 0.0515 0.0438 0.0410 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3758.40375007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.49408872
PAW double counting = 3498.10758730 -3487.72530503
entropy T*S EENTRO = -0.05415091
eigenvalues EBANDS = -856.63119057
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.72589344 eV
energy without entropy = -394.67174253 energy(sigma->0) = -394.70784314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1394889E+03 ( 0.1975228E+03)
number of electron 61.4103896 magnetization
augmentation part 1.8126590 magnetization
Broyden mixing:
rms(total) = 0.34302E+01 rms(broyden)= 0.34275E+01
rms(prec ) = 0.46462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
1.5781 1.1684 0.4790 0.2064 0.1974 0.1974 0.1008 0.1008 0.0747 0.0747
0.0575 0.0575 0.0524 0.0524 0.0515 0.0456 0.0456 0.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3758.49989201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.29516767
PAW double counting = 3472.80338391 -3462.50616152
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -720.75984980
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.23694359 eV
energy without entropy = -255.18052464 energy(sigma->0) = -255.21813728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6990896E+02 ( 0.1300390E+03)
number of electron 57.8456908 magnetization
augmentation part 1.1345774 magnetization
Broyden mixing:
rms(total) = 0.37879E+01 rms(broyden)= 0.37844E+01
rms(prec ) = 0.47363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2423
1.6079 1.1539 0.4793 0.2090 0.1972 0.1972 0.1017 0.1017 0.0695 0.0695
0.0574 0.0574 0.0557 0.0557 0.0515 0.0438 0.0438 0.0415 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3756.37369820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.16077639
PAW double counting = 3456.34340046 -3446.00722202
entropy T*S EENTRO = -0.04535818
eigenvalues EBANDS = -793.71062892
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.14590337 eV
energy without entropy = -325.10054519 energy(sigma->0) = -325.13078398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.7297454E+02 ( 0.1546400E+03)
number of electron 58.0680660 magnetization
augmentation part 1.4625968 magnetization
Broyden mixing:
rms(total) = 0.34989E+01 rms(broyden)= 0.34973E+01
rms(prec ) = 0.45406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2314
1.5775 1.1712 0.4777 0.2142 0.1943 0.1943 0.1027 0.1027 0.0683 0.0683
0.0567 0.0567 0.0608 0.0608 0.0515 0.0483 0.0414 0.0414 0.0376 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3756.29912120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.97631223
PAW double counting = 3455.44223528 -3445.10624015
entropy T*S EENTRO = -0.05571887
eigenvalues EBANDS = -717.61565707
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.17136266 eV
energy without entropy = -252.11564379 energy(sigma->0) = -252.15278970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9479443E+02 ( 0.1228331E+03)
number of electron 56.7970978 magnetization
augmentation part 0.7223464 magnetization
Broyden mixing:
rms(total) = 0.38739E+01 rms(broyden)= 0.38724E+01
rms(prec ) = 0.47299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.6182 1.1537 0.4706 0.2241 0.1893 0.1893 0.1074 0.1074 0.0727 0.0727
0.0671 0.0671 0.0525 0.0525 0.0515 0.0433 0.0433 0.0430 0.0346 0.0346
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3755.01095341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.13247692
PAW double counting = 3445.33564570 -3434.98007960
entropy T*S EENTRO = -0.05641816
eigenvalues EBANDS = -813.87328887
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.96579029 eV
energy without entropy = -346.90937213 energy(sigma->0) = -346.94698424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1101850E+03 ( 0.1525924E+03)
number of electron 56.9595376 magnetization
augmentation part 1.6149361 magnetization
Broyden mixing:
rms(total) = 0.31520E+01 rms(broyden)= 0.31490E+01
rms(prec ) = 0.40455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2187
1.5377 1.2788 0.4766 0.1984 0.1984 0.1695 0.0988 0.0988 0.0960 0.0960
0.0742 0.0742 0.0544 0.0544 0.0432 0.0515 0.0431 0.0431 0.0410 0.0409
0.0409 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3753.95802658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.01291217
PAW double counting = 3460.70246329 -3450.34497584
entropy T*S EENTRO = -0.05624168
eigenvalues EBANDS = -703.62371834
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.78075986 eV
energy without entropy = -236.72451818 energy(sigma->0) = -236.76201263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.6151749E+02 ( 0.1313238E+03)
number of electron 56.9284996 magnetization
augmentation part 2.1312783 magnetization
Broyden mixing:
rms(total) = 0.20527E+01 rms(broyden)= 0.20483E+01
rms(prec ) = 0.28736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
1.4506 1.3447 0.4725 0.2004 0.2004 0.1745 0.0987 0.0987 0.0947 0.0947
0.0756 0.0756 0.0545 0.0545 0.0515 0.0408 0.0420 0.0420 0.0422 0.0422
0.0401 0.0194 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3756.87834212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.23464683
PAW double counting = 3481.81620346 -3471.45869411
entropy T*S EENTRO = -0.03265518
eigenvalues EBANDS = -639.43125576
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.26326977 eV
energy without entropy = -175.23061459 energy(sigma->0) = -175.25238471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1723247E+03 ( 0.7116593E+02)
number of electron 57.6143918 magnetization
augmentation part 1.4601582 magnetization
Broyden mixing:
rms(total) = 0.36717E+01 rms(broyden)= 0.36694E+01
rms(prec ) = 0.46414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
1.6876 1.1547 0.4771 0.1946 0.1999 0.1999 0.0876 0.0876 0.0838 0.0838
0.0868 0.0868 0.0634 0.0634 0.0548 0.0548 0.0515 0.0404 0.0424 0.0424
0.0436 0.0436 0.0403 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3754.28471752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.00377009
PAW double counting = 3457.51273427 -3447.15502808
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -814.09513195
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.58796503 eV
energy without entropy = -347.53154607 energy(sigma->0) = -347.56915871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6679962E+02 ( 0.1436264E+03)
number of electron 59.2600382 magnetization
augmentation part 1.3078306 magnetization
Broyden mixing:
rms(total) = 0.39229E+01 rms(broyden)= 0.39212E+01
rms(prec ) = 0.49166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1997
1.7075 1.1320 0.4788 0.2020 0.1965 0.1965 0.0892 0.0892 0.0884 0.0884
0.0841 0.0841 0.0636 0.0636 0.0552 0.0552 0.0515 0.0403 0.0427 0.0427
0.0440 0.0440 0.0407 0.0106 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.17977069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.89157768
PAW double counting = 3481.88943324 -3471.47145454
entropy T*S EENTRO = -0.05528876
eigenvalues EBANDS = -745.34966869
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -280.78834465 eV
energy without entropy = -280.73305589 energy(sigma->0) = -280.76991506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.7762425E+02 ( 0.1301533E+03)
number of electron 58.1029704 magnetization
augmentation part 0.8913081 magnetization
Broyden mixing:
rms(total) = 0.35615E+01 rms(broyden)= 0.35598E+01
rms(prec ) = 0.45484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1918
1.7196 1.1231 0.4793 0.1998 0.1967 0.1967 0.0898 0.0898 0.0852 0.0852
0.0834 0.0834 0.0617 0.0617 0.0554 0.0554 0.0515 0.0403 0.0429 0.0429
0.0437 0.0437 0.0410 0.0075 0.0075 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.21641866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.31372870
PAW double counting = 3482.22266864 -3471.80451648
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -824.35846710
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.41259674 eV
energy without entropy = -358.35617779 energy(sigma->0) = -358.39379042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) : 0.2969774E+02 ( 0.1339589E+03)
number of electron 57.3728445 magnetization
augmentation part 1.1832110 magnetization
Broyden mixing:
rms(total) = 0.38963E+01 rms(broyden)= 0.38952E+01
rms(prec ) = 0.47427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1854
1.7139 1.1350 0.4792 0.2010 0.1981 0.1981 0.0867 0.0867 0.0919 0.0919
0.0797 0.0797 0.0561 0.0561 0.0577 0.0577 0.0515 0.0436 0.0436 0.0403
0.0421 0.0421 0.0402 0.0150 0.0150 0.0010 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.42250515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.30860479
PAW double counting = 3481.90878230 -3471.49120065
entropy T*S EENTRO = -0.03337764
eigenvalues EBANDS = -793.47199238
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.71486161 eV
energy without entropy = -328.68148398 energy(sigma->0) = -328.70373573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.7455357E+01 ( 0.1460045E+03)
number of electron 60.0564851 magnetization
augmentation part 1.2608058 magnetization
Broyden mixing:
rms(total) = 0.98803E+01 rms(broyden)= 0.98789E+01
rms(prec ) = 0.10252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1794
1.7190 1.1150 0.4783 0.2089 0.1972 0.1972 0.0945 0.0945 0.0927 0.0927
0.0765 0.0765 0.0568 0.0568 0.0535 0.0535 0.0398 0.0515 0.0413 0.0413
0.0437 0.0437 0.0394 0.0394 0.0058 0.0074 0.0041 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.54798965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.69481278
PAW double counting = 3493.92377376 -3483.51023072
entropy T*S EENTRO = -0.05641757
eigenvalues EBANDS = -785.25028018
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.25950447 eV
energy without entropy = -321.20308690 energy(sigma->0) = -321.24069861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5175015E+02 ( 0.1479099E+03)
number of electron 58.6391969 magnetization
augmentation part 1.5797416 magnetization
Broyden mixing:
rms(total) = 0.31070E+01 rms(broyden)= 0.31048E+01
rms(prec ) = 0.40617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1759
1.7568 1.1090 0.4722 0.2125 0.1956 0.1956 0.0953 0.0953 0.0912 0.0912
0.0754 0.0754 0.0574 0.0574 0.0540 0.0540 0.0515 0.0503 0.0503 0.0404
0.0420 0.0420 0.0415 0.0415 0.0386 0.0049 0.0049 0.0044 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3756.66371776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.96767808
PAW double counting = 3478.99453328 -3468.57353773
entropy T*S EENTRO = -0.05636795
eigenvalues EBANDS = -736.66476510
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -269.50935006 eV
energy without entropy = -269.45298211 energy(sigma->0) = -269.49056075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.9370618E+01 ( 0.1170977E+03)
number of electron 58.6556203 magnetization
augmentation part 1.4381752 magnetization
Broyden mixing:
rms(total) = 0.33905E+01 rms(broyden)= 0.33892E+01
rms(prec ) = 0.43820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1726
1.7122 1.1409 0.4745 0.2037 0.2029 0.2029 0.1001 0.1001 0.0851 0.0851
0.0857 0.0857 0.0607 0.0607 0.0555 0.0555 0.0465 0.0515 0.0534 0.0534
0.0435 0.0435 0.0417 0.0417 0.0404 0.0359 0.0050 0.0050 0.0043 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3756.76118048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.63350059
PAW double counting = 3492.38896647 -3481.95817086
entropy T*S EENTRO = -0.03176504
eigenvalues EBANDS = -744.63814620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -278.87996840 eV
energy without entropy = -278.84820337 energy(sigma->0) = -278.86938006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6636691E+02 ( 0.1263611E+03)
number of electron 59.4291700 magnetization
augmentation part 1.1969635 magnetization
Broyden mixing:
rms(total) = 0.52706E+01 rms(broyden)= 0.52700E+01
rms(prec ) = 0.60102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1670
1.7124 1.1382 0.4748 0.2052 0.2030 0.2030 0.0996 0.0996 0.0853 0.0853
0.0852 0.0852 0.0606 0.0606 0.0555 0.0555 0.0462 0.0515 0.0539 0.0539
0.0434 0.0434 0.0417 0.0417 0.0404 0.0358 0.0050 0.0050 0.0043 0.0010
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.17243710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.74146186
PAW double counting = 3489.02335146 -3478.60226185
entropy T*S EENTRO = -0.05156738
eigenvalues EBANDS = -810.67225569
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.24688160 eV
energy without entropy = -345.19531422 energy(sigma->0) = -345.22969247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.1564724E+02 ( 0.2545674E+02)
number of electron 59.7457870 magnetization
augmentation part 1.8270285 magnetization
Broyden mixing:
rms(total) = 0.27393E+02 rms(broyden)= 0.27393E+02
rms(prec ) = 0.27527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1612
1.7008 1.1320 0.4767 0.2043 0.2013 0.2013 0.0994 0.0994 0.0856 0.0856
0.0817 0.0817 0.0620 0.0620 0.0553 0.0553 0.0472 0.0562 0.0562 0.0515
0.0438 0.0438 0.0417 0.0417 0.0404 0.0359 0.0050 0.0050 0.0043 0.0002
0.0004 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.17688897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.45043168
PAW double counting = 3489.10322802 -3478.68223862
entropy T*S EENTRO = -0.05641349
eigenvalues EBANDS = -827.01906541
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.89411968 eV
energy without entropy = -360.83770619 energy(sigma->0) = -360.87531519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4966613E+00 ( 0.3569607E+02)
number of electron 59.4342802 magnetization
augmentation part 0.8378258 magnetization
Broyden mixing:
rms(total) = 0.41601E+01 rms(broyden)= 0.41586E+01
rms(prec ) = 0.50832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1573
1.7162 1.1428 0.4770 0.1964 0.2016 0.2016 0.0975 0.0975 0.0820 0.0820
0.0835 0.0835 0.0635 0.0635 0.0551 0.0551 0.0489 0.0535 0.0535 0.0515
0.0461 0.0461 0.0405 0.0416 0.0416 0.0361 0.0158 0.0050 0.0050 0.0043
0.0010 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3757.02659197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.70948752
PAW double counting = 3485.84754199 -3475.42756789
entropy T*S EENTRO = -0.04450324
eigenvalues EBANDS = -827.93597455
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.39078102 eV
energy without entropy = -361.34627778 energy(sigma->0) = -361.37594661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.3454105E+04 (-0.3333702E+04)
number of electron 59.5453806 magnetization
augmentation part 0.9648908 magnetization
Broyden mixing:
rms(total) = 0.77306E+02 rms(broyden)= 0.77306E+02
rms(prec ) = 0.77345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1538
1.7562 1.1094 0.4782 0.2193 0.1966 0.1966 0.0955 0.0955 0.0918 0.0918
0.0757 0.0757 0.0596 0.0596 0.0556 0.0556 0.0614 0.0614 0.0515 0.0458
0.0442 0.0442 0.0417 0.0417 0.0405 0.0359 0.0275 0.0050 0.0050 0.0047
0.0043 0.0010 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3760.61173899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.55844458
PAW double counting = 3540.46681754 -3530.01687880
entropy T*S EENTRO = -0.05616055
eigenvalues EBANDS = -4278.32309542
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3815.49578453 eV
energy without entropy = -3815.43962398 energy(sigma->0) = -3815.47706435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.3531265E+04 (-0.1143149E+03)
number of electron 54.9292373 magnetization
augmentation part 1.1190879 magnetization
Broyden mixing:
rms(total) = 0.67631E+01 rms(broyden)= 0.67611E+01
rms(prec ) = 0.71655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1518
1.7519 1.1402 0.4766 0.2090 0.1899 0.1899 0.1031 0.1031 0.0899 0.0899
0.0673 0.0673 0.0625 0.0625 0.0550 0.0550 0.0509 0.0605 0.0605 0.0515
0.0582 0.0582 0.0404 0.0417 0.0417 0.0411 0.0411 0.0364 0.0050 0.0050
0.0043 0.0018 0.0010 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3760.19282263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.64478511
PAW double counting = 3545.28177204 -3534.82788373
entropy T*S EENTRO = -0.05640889
eigenvalues EBANDS = -747.56681047
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.23054146 eV
energy without entropy = -284.17413257 energy(sigma->0) = -284.21173850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6561738E+04 (-0.5924026E+04)
number of electron 57.8607599 magnetization
augmentation part 1.0470782 magnetization
Broyden mixing:
rms(total) = 0.79425E+02 rms(broyden)= 0.79425E+02
rms(prec ) = 0.79451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
1.7703 1.1420 0.4751 0.2306 0.1816 0.1816 0.1086 0.1086 0.0786 0.0786
0.0807 0.0807 0.0748 0.0748 0.0578 0.0578 0.0547 0.0547 0.0535 0.0624
0.0624 0.0515 0.0427 0.0427 0.0456 0.0421 0.0421 0.0399 0.0364 0.0050
0.0050 0.0043 0.0017 0.0010 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3762.55614947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.91622356
PAW double counting = 3751.96233257 -3741.15809366
entropy T*S EENTRO = -0.05516682
eigenvalues EBANDS = -7303.56458752
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6845.96861421 eV
energy without entropy = -6845.91344739 energy(sigma->0) = -6845.95022527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) : 0.6681229E+04 (-0.1297460E+03)
number of electron 52.6144429 magnetization
augmentation part 1.8733241 magnetization
Broyden mixing:
rms(total) = 0.21559E+01 rms(broyden)= 0.21507E+01
rms(prec ) = 0.24586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
1.7321 1.2389 0.4643 0.2133 0.2042 0.2042 0.1535 0.1535 0.1050 0.1050
0.0941 0.0941 0.0826 0.0826 0.0600 0.0546 0.0546 0.0562 0.0562 0.0595
0.0595 0.0365 0.0515 0.0546 0.0428 0.0428 0.0410 0.0410 0.0425 0.0393
0.0050 0.0050 0.0043 0.0017 0.0005 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3760.71413134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.35405539
PAW double counting = 3745.95645994 -3735.08350859
entropy T*S EENTRO = -0.03414440
eigenvalues EBANDS = -626.70483032
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.73927220 eV
energy without entropy = -164.70512781 energy(sigma->0) = -164.72789074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5143650E+04 (-0.2383517E+03)
number of electron 55.0289074 magnetization
augmentation part 0.4005884 magnetization
Broyden mixing:
rms(total) = 0.20650E+02 rms(broyden)= 0.20649E+02
rms(prec ) = 0.20673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1534
1.8272 1.1880 0.4656 0.2202 0.1899 0.1899 0.1584 0.1584 0.1048 0.1048
0.0938 0.0938 0.0829 0.0829 0.0605 0.0546 0.0546 0.0561 0.0561 0.0365
0.0588 0.0588 0.0556 0.0556 0.0515 0.0425 0.0425 0.0415 0.0415 0.0431
0.0395 0.0050 0.0050 0.0043 0.0017 0.0005 0.0001 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3745.41761497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.94022589
PAW double counting = 3809.44956444 -3798.72694642
entropy T*S EENTRO = -0.00682277
eigenvalues EBANDS = -5780.11488320
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5308.38964992 eV
energy without entropy = -5308.38282715 energy(sigma->0) = -5308.38737566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5864860E+04 (-0.8575110E+04)
number of electron 47.9107500 magnetization
augmentation part 0.1995210 magnetization
Broyden mixing:
rms(total) = 0.67734E+02 rms(broyden)= 0.67734E+02
rms(prec ) = 0.67761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
1.8080 1.2030 0.4680 0.2046 0.1971 0.1971 0.1670 0.1670 0.1094 0.1094
0.0975 0.0975 0.0825 0.0825 0.0610 0.0546 0.0546 0.0561 0.0561 0.0673
0.0673 0.0584 0.0584 0.0515 0.0426 0.0426 0.0415 0.0415 0.0445 0.0397
0.0365 0.0050 0.0050 0.0043 0.0016 0.0017 0.0010 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3744.77286891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.88738419
PAW double counting = 3778.25462295 -3767.54079902
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -11647.50811606
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11173.24936869 eV
energy without entropy = -11173.19294973 energy(sigma->0) = -11173.23056237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7014502E+04 (-0.1530734E+05)
number of electron 46.8450442 magnetization
augmentation part 0.3973407 magnetization
Broyden mixing:
rms(total) = 0.65543E+02 rms(broyden)= 0.65543E+02
rms(prec ) = 0.65599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1475
1.8087 1.2014 0.4689 0.2038 0.1981 0.1981 0.1683 0.1683 0.1103 0.1103
0.0977 0.0977 0.0825 0.0825 0.0610 0.0546 0.0546 0.0561 0.0561 0.0696
0.0696 0.0588 0.0588 0.0515 0.0426 0.0426 0.0415 0.0415 0.0445 0.0397
0.0365 0.0050 0.0050 0.0055 0.0043 0.0026 0.0017 0.0010 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3748.07975606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.76402553
PAW double counting = 3757.98689248 -3747.26989149
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -18653.58324980
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18187.75157118 eV
energy without entropy = -18187.69515222 energy(sigma->0) = -18187.73276486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.1574318E+05 (-0.3277616E+05)
number of electron 47.4281608 magnetization
augmentation part 0.0255886 magnetization
Broyden mixing:
rms(total) = 0.78908E+02 rms(broyden)= 0.78907E+02
rms(prec ) = 0.78946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1440
1.7918 1.2123 0.4682 0.2023 0.1989 0.1989 0.1659 0.1659 0.1090 0.1090
0.0973 0.0973 0.0826 0.0826 0.0610 0.0546 0.0546 0.0561 0.0561 0.0646
0.0646 0.0596 0.0596 0.0515 0.0426 0.0426 0.0415 0.0415 0.0448 0.0398
0.0365 0.0154 0.0154 0.0050 0.0050 0.0043 0.0029 0.0017 0.0005 0.0001
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3749.84670550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25214859
PAW double counting = 3756.64535818 -3745.92251257
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -34394.48972537
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33930.93102852 eV
energy without entropy = -33930.87460956 energy(sigma->0) = -33930.91222220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.4987192E+05 (-0.7661924E+05)
number of electron 46.7920756 magnetization
augmentation part -0.6578731 magnetization
Broyden mixing:
rms(total) = 0.13217E+03 rms(broyden)= 0.13217E+03
rms(prec ) = 0.13221E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1428
1.7521 1.2368 0.4779 0.2057 0.2091 0.2091 0.1682 0.1682 0.1105 0.1105
0.0971 0.0971 0.0824 0.0824 0.0785 0.0785 0.0562 0.0562 0.0596 0.0546
0.0546 0.0596 0.0596 0.0466 0.0515 0.0427 0.0427 0.0441 0.0414 0.0414
0.0397 0.0365 0.0157 0.0098 0.0043 0.0050 0.0050 0.0030 0.0017 0.0010
0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2344.47806040
-Hartree energ DENC = -3750.74487240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.61334651
PAW double counting = 3779.14127752 -3768.35456088
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -84265.93900297
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83802.85340407 eV
energy without entropy = -83802.79698511 energy(sigma->0) = -83802.83459775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
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| 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 = 14 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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