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 18:46:15
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 0.357 0.470 0.479- 2 1.60 3 1.67 7 1.90 5 1.92
2 0.420 0.515 0.527- 1 1.60
3 0.336 0.367 0.511- 6 1.42 1 1.67
4 0.566 0.489 0.518- 20 1.10 8 1.11 9 1.13 10 1.29
5 0.279 0.542 0.505- 12 1.10 13 1.10 11 1.10 1 1.92
6 0.367 0.320 0.582- 15 1.10 14 1.10 16 1.10 3 1.42
7 0.365 0.463 0.353- 18 1.10 17 1.10 19 1.10 1 1.90
8 0.533 0.435 0.541- 4 1.11
9 0.559 0.487 0.443- 4 1.13
10 0.626 0.485 0.549- 4 1.29
11 0.237 0.509 0.473- 5 1.10
12 0.271 0.545 0.577- 5 1.10
13 0.287 0.609 0.478- 5 1.10
14 0.374 0.250 0.561- 6 1.10
15 0.415 0.350 0.601- 6 1.10
16 0.334 0.320 0.641- 6 1.10
17 0.372 0.530 0.326- 7 1.10
18 0.409 0.422 0.337- 7 1.10
19 0.321 0.431 0.325- 7 1.10
20 0.541 0.551 0.536- 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)
0.356666080 0.470397760 0.479455090
0.420017870 0.514770930 0.527244390
0.335807310 0.367102580 0.510598670
0.566296550 0.488817650 0.517815650
0.279424070 0.541874630 0.505184630
0.366662310 0.319652820 0.581660860
0.365448780 0.462532650 0.353280910
0.533199870 0.434527820 0.541206380
0.558563290 0.486884620 0.443478050
0.626225530 0.484526060 0.549484380
0.236684270 0.509245430 0.472898660
0.271499840 0.545362740 0.577432890
0.286982010 0.609054820 0.478102330
0.374285620 0.249960690 0.560868350
0.414784210 0.349827930 0.600551270
0.333521580 0.319515530 0.640563700
0.372067460 0.529940890 0.326293990
0.409431510 0.421933280 0.337377860
0.320631660 0.431408690 0.324619150
0.540599910 0.550912670 0.536367130
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)
0.35666608 0.47039776 0.47945509
0.42001787 0.51477093 0.52724439
0.33580731 0.36710258 0.51059867
0.56629655 0.48881765 0.51781565
0.27942407 0.54187463 0.50518463
0.36666231 0.31965282 0.58166086
0.36544878 0.46253265 0.35328091
0.53319987 0.43452782 0.54120638
0.55856329 0.48688462 0.44347805
0.62622553 0.48452606 0.54948438
0.23668427 0.50924543 0.47289866
0.27149984 0.54536274 0.57743289
0.28698201 0.60905482 0.47810233
0.37428562 0.24996069 0.56086835
0.41478421 0.34982793 0.60055127
0.33352158 0.31951553 0.64056370
0.37206746 0.52994089 0.32629399
0.40943151 0.42193328 0.33737786
0.32063166 0.43140869 0.32461915
0.54059991 0.55091267 0.53636713
position of ions in cartesian coordinates (Angst):
7.13332160 7.05596640 7.19182635
8.40035740 7.72156395 7.90866585
6.71614620 5.50653870 7.65898005
11.32593100 7.33226475 7.76723475
5.58848140 8.12811945 7.57776945
7.33324620 4.79479230 8.72491290
7.30897560 6.93798975 5.29921365
10.66399740 6.51791730 8.11809570
11.17126580 7.30326930 6.65217075
12.52451060 7.26789090 8.24226570
4.73368540 7.63868145 7.09347990
5.42999680 8.18044110 8.66149335
5.73964020 9.13582230 7.17153495
7.48571240 3.74941035 8.41302525
8.29568420 5.24741895 9.00826905
6.67043160 4.79273295 9.60845550
7.44134920 7.94911335 4.89440985
8.18863020 6.32899920 5.06066790
6.41263320 6.47113035 4.86928725
10.81199820 8.26369005 8.04550695
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 2256 (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) : 0.3700210E+03 (-0.9224128E+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 = 2388.16082840
-Hartree energ DENC = -3624.87429347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.20536394
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.00928350
eigenvalues EBANDS = -252.07332299
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.02096515 eV
energy without entropy = 370.03024866 energy(sigma->0) = 370.02405965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2868331E+03 (-0.2749380E+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 = 2388.16082840
-Hartree energ DENC = -3624.87429347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.20536394
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03565902
eigenvalues EBANDS = -538.88000913
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.18790350 eV
energy without entropy = 83.22356252 energy(sigma->0) = 83.19978984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1730394E+03 (-0.1718520E+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 = 2388.16082840
-Hartree energ DENC = -3624.87429347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.20536394
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05631305
eigenvalues EBANDS = -711.89878477
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85152618 eV
energy without entropy = -89.79521312 energy(sigma->0) = -89.83275516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2400984E+02 (-0.2394165E+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 = 2388.16082840
-Hartree energ DENC = -3624.87429347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.20536394
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04987671
eigenvalues EBANDS = -735.91505931
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.86136437 eV
energy without entropy = -113.81148766 energy(sigma->0) = -113.84473880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6501625E+00 (-0.6497479E+00)
number of electron 45.0000027 magnetization
augmentation part 2.0440644 magnetization
Broyden mixing:
rms(total) = 0.18873E+01 rms(broyden)= 0.18864E+01
rms(prec ) = 0.20693E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3624.87429347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.20536394
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05175859
eigenvalues EBANDS = -736.56333996
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.51152689 eV
energy without entropy = -114.45976831 energy(sigma->0) = -114.49427403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.9711684E+01 (-0.3417331E+01)
number of electron 45.0000021 magnetization
augmentation part 1.7063841 magnetization
Broyden mixing:
rms(total) = 0.11072E+01 rms(broyden)= 0.11061E+01
rms(prec ) = 0.11826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3720.21576905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.78504154
PAW double counting = 2068.46794467 -2057.87495211
entropy T*S EENTRO = -0.03097769
eigenvalues EBANDS = -636.10072545
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.79984297 eV
energy without entropy = -104.76886528 energy(sigma->0) = -104.78951708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1102339E+01 (-0.1871524E+01)
number of electron 45.0000023 magnetization
augmentation part 1.7539147 magnetization
Broyden mixing:
rms(total) = 0.77820E+00 rms(broyden)= 0.77653E+00
rms(prec ) = 0.85758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
1.4468 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3754.12674378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.82003943
PAW double counting = 2769.35031923 -2758.82596939
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -603.02832553
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.69750387 eV
energy without entropy = -103.64108491 energy(sigma->0) = -103.67869755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9891769E+00 (-0.7121665E+00)
number of electron 45.0000023 magnetization
augmentation part 1.6922190 magnetization
Broyden mixing:
rms(total) = 0.39821E+00 rms(broyden)= 0.39671E+00
rms(prec ) = 0.42617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
1.9035 1.3099 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3776.70874925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.27246640
PAW double counting = 3241.59156320 -3231.13691072
entropy T*S EENTRO = -0.03224268
eigenvalues EBANDS = -580.86404902
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.70832695 eV
energy without entropy = -102.67608428 energy(sigma->0) = -102.69757940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3240082E+00 (-0.8787857E-01)
number of electron 45.0000022 magnetization
augmentation part 1.6792354 magnetization
Broyden mixing:
rms(total) = 0.17423E+00 rms(broyden)= 0.17383E+00
rms(prec ) = 0.19819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.0765 1.3683 0.6816 0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3796.30680758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.44818946
PAW double counting = 3634.44594574 -3623.96184190
entropy T*S EENTRO = -0.05958895
eigenvalues EBANDS = -562.11981065
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.38431876 eV
energy without entropy = -102.32472981 energy(sigma->0) = -102.36445578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3932508E-01 (-0.4708451E-01)
number of electron 45.0000023 magnetization
augmentation part 1.7034724 magnetization
Broyden mixing:
rms(total) = 0.11471E+00 rms(broyden)= 0.11418E+00
rms(prec ) = 0.14239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.1795 1.3137 0.8877 0.5324 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3802.66816946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.73239989
PAW double counting = 3712.52152286 -3702.01541074
entropy T*S EENTRO = -0.03290319
eigenvalues EBANDS = -556.05202815
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.34499368 eV
energy without entropy = -102.31209049 energy(sigma->0) = -102.33402595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3238242E-01 (-0.2525042E-01)
number of electron 45.0000022 magnetization
augmentation part 1.6849797 magnetization
Broyden mixing:
rms(total) = 0.66367E-01 rms(broyden)= 0.66015E-01
rms(prec ) = 0.82078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.0987 1.5538 0.9913 0.9913 0.4979 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3807.35003762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89467122
PAW double counting = 3728.56846484 -3718.06017479
entropy T*S EENTRO = -0.04252507
eigenvalues EBANDS = -551.49260494
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.31261125 eV
energy without entropy = -102.27008618 energy(sigma->0) = -102.29843623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1063097E-01 (-0.9793632E-02)
number of electron 45.0000023 magnetization
augmentation part 1.6980727 magnetization
Broyden mixing:
rms(total) = 0.55421E-01 rms(broyden)= 0.55269E-01
rms(prec ) = 0.73221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.2417 2.2417 1.0563 1.0563 0.8239 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3811.57106431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.97207743
PAW double counting = 3713.38933750 -3702.85942978
entropy T*S EENTRO = -0.03255897
eigenvalues EBANDS = -547.36993726
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.30198029 eV
energy without entropy = -102.26942132 energy(sigma->0) = -102.29112730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1337799E-01 (-0.1494375E-02)
number of electron 45.0000023 magnetization
augmentation part 1.6937270 magnetization
Broyden mixing:
rms(total) = 0.46314E-01 rms(broyden)= 0.46253E-01
rms(prec ) = 0.57315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.4009 2.4009 1.0715 1.0715 1.0958 0.7808 0.4712 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3817.50308791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.10218067
PAW double counting = 3700.12486960 -3689.58409494
entropy T*S EENTRO = -0.03988132
eigenvalues EBANDS = -541.55818352
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.28860229 eV
energy without entropy = -102.24872098 energy(sigma->0) = -102.27530852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1372702E-02 (-0.8237361E-02)
number of electron 45.0000022 magnetization
augmentation part 1.6793073 magnetization
Broyden mixing:
rms(total) = 0.70730E-01 rms(broyden)= 0.70415E-01
rms(prec ) = 0.80757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.5490 2.5490 1.1463 1.1463 1.1813 0.8558 0.5767 0.4713 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3821.59803614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18761425
PAW double counting = 3697.47119412 -3686.92837375
entropy T*S EENTRO = -0.05533227
eigenvalues EBANDS = -537.53663632
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.28997500 eV
energy without entropy = -102.23464272 energy(sigma->0) = -102.27153090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2155747E-02 (-0.6920524E-03)
number of electron 45.0000022 magnetization
augmentation part 1.6842044 magnetization
Broyden mixing:
rms(total) = 0.60382E-01 rms(broyden)= 0.60112E-01
rms(prec ) = 0.67587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
3.4112 2.4558 1.5017 1.1869 1.1869 0.6933 0.6933 0.4766 0.4766 0.6839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3823.88801416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.21173056
PAW double counting = 3690.94877809 -3680.39865150
entropy T*S EENTRO = -0.04273522
eigenvalues EBANDS = -535.29283363
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.29213074 eV
energy without entropy = -102.24939553 energy(sigma->0) = -102.27788567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.4012497E-03 (-0.1872538E-02)
number of electron 45.0000023 magnetization
augmentation part 1.6896749 magnetization
Broyden mixing:
rms(total) = 0.37910E-01 rms(broyden)= 0.37789E-01
rms(prec ) = 0.40155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
4.0002 2.3817 2.0097 1.2275 0.7672 0.7672 0.9042 0.9042 0.4767 0.4767
0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3825.52776962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22767663
PAW double counting = 3687.58030736 -3677.02951943
entropy T*S EENTRO = -0.03656196
eigenvalues EBANDS = -533.67626008
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.29253199 eV
energy without entropy = -102.25597003 energy(sigma->0) = -102.28034467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4520902E-02 (-0.6311013E-03)
number of electron 45.0000023 magnetization
augmentation part 1.6888377 magnetization
Broyden mixing:
rms(total) = 0.21405E-01 rms(broyden)= 0.21328E-01
rms(prec ) = 0.23800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
4.1432 2.4411 1.5431 1.5431 1.2111 1.2111 0.8279 0.8279 0.8262 0.4765
0.4765 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3826.64256226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.23639369
PAW double counting = 3689.60493288 -3679.05681580
entropy T*S EENTRO = -0.03878735
eigenvalues EBANDS = -532.56980916
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.29705289 eV
energy without entropy = -102.25826554 energy(sigma->0) = -102.28412378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6034972E-02 (-0.2232600E-03)
number of electron 45.0000022 magnetization
augmentation part 1.6866755 magnetization
Broyden mixing:
rms(total) = 0.18196E-01 rms(broyden)= 0.17895E-01
rms(prec ) = 0.19661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
5.1665 2.5918 2.1907 1.3971 1.3971 0.9906 0.9906 0.8252 0.8252 0.4762
0.4762 0.7270 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.22526098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22708225
PAW double counting = 3689.74803046 -3679.19837564
entropy T*S EENTRO = -0.04681873
eigenvalues EBANDS = -531.97734033
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.30308787 eV
energy without entropy = -102.25626913 energy(sigma->0) = -102.28748162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.4013806E-02 (-0.1458218E-03)
number of electron 45.0000022 magnetization
augmentation part 1.6874879 magnetization
Broyden mixing:
rms(total) = 0.11504E-01 rms(broyden)= 0.11494E-01
rms(prec ) = 0.12266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
5.9387 3.0318 2.0530 2.0530 1.1624 1.1624 1.0120 1.0120 0.8688 0.8688
0.4762 0.4762 0.7031 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.97148589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.23188313
PAW double counting = 3690.36836175 -3679.82144548
entropy T*S EENTRO = -0.04450472
eigenvalues EBANDS = -531.23950557
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.30710167 eV
energy without entropy = -102.26259696 energy(sigma->0) = -102.29226677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2287469E-02 ( 0.2698292E-03)
number of electron 45.0000022 magnetization
augmentation part 1.6872475 magnetization
Broyden mixing:
rms(total) = 0.84914E-02 rms(broyden)= 0.84890E-02
rms(prec ) = 0.89929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
6.6501 3.2503 2.1545 2.1545 1.1509 1.1509 1.0747 1.0097 1.0097 0.8252
0.8252 0.4762 0.4762 0.7104 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3828.18464150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22394023
PAW double counting = 3689.45241465 -3678.90539227
entropy T*S EENTRO = -0.04424251
eigenvalues EBANDS = -531.02106285
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.30938914 eV
energy without entropy = -102.26514663 energy(sigma->0) = -102.29464164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1225875E-01 (-0.1217780E-01)
number of electron 45.0000022 magnetization
augmentation part 1.6865880 magnetization
Broyden mixing:
rms(total) = 0.13996E-01 rms(broyden)= 0.13967E-01
rms(prec ) = 0.14089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
6.6639 3.2501 2.1564 2.1564 1.1500 1.1500 1.1042 1.0096 1.0096 0.8269
0.8269 0.4762 0.4762 0.7101 0.6556 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3828.27139883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22264571
PAW double counting = 3689.27309875 -3678.72570880
entropy T*S EENTRO = -0.04324334
eigenvalues EBANDS = -530.94663651
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.32164789 eV
energy without entropy = -102.27840455 energy(sigma->0) = -102.30723345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4095101E+03 (-0.4094776E+03)
number of electron 44.9999990 magnetization
augmentation part 1.6223133 magnetization
Broyden mixing:
rms(total) = 0.46522E+01 rms(broyden)= 0.46519E+01
rms(prec ) = 0.48057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
6.6618 3.2491 2.1575 2.1575 1.1500 1.1500 1.1116 1.0057 1.0057 0.8261
0.8261 0.4762 0.4762 0.7107 0.6556 0.0116 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3828.27391116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22263595
PAW double counting = 3689.18079776 -3678.63342219
entropy T*S EENTRO = -0.04321279
eigenvalues EBANDS = -940.45421531
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.83173262 eV
energy without entropy = -511.78851983 energy(sigma->0) = -511.81732836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.4104627E+03 (-0.8775521E+02)
number of electron 45.0000069 magnetization
augmentation part 1.6555706 magnetization
Broyden mixing:
rms(total) = 0.20089E+00 rms(broyden)= 0.19676E+00
rms(prec ) = 0.21518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
6.6751 3.2608 2.1557 2.1557 1.1465 1.1465 1.1157 1.0035 1.0035 0.8246
0.8246 0.4762 0.4762 0.7101 0.6554 0.0099 0.0032 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3828.20630563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.27974093
PAW double counting = 3689.87931592 -3679.33175483
entropy T*S EENTRO = -0.04285248
eigenvalues EBANDS = -530.11673253
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36899350 eV
energy without entropy = -101.32614102 energy(sigma->0) = -101.35470934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.9304401E+00 (-0.8702422E+00)
number of electron 45.0000070 magnetization
augmentation part 1.6805317 magnetization
Broyden mixing:
rms(total) = 0.64854E-01 rms(broyden)= 0.62813E-01
rms(prec ) = 0.68350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
6.6804 3.2638 2.1540 2.1540 1.1503 1.1503 1.1449 0.9887 0.9887 0.8245
0.8245 0.7122 0.6554 0.4762 0.4762 0.0579 0.0579 0.0200 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3828.15731952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22502942
PAW double counting = 3674.81119385 -3664.25401500
entropy T*S EENTRO = -0.04127386
eigenvalues EBANDS = -531.05264359
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.29943358 eV
energy without entropy = -102.25815972 energy(sigma->0) = -102.28567563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5236279E-01 (-0.1960018E-01)
number of electron 45.0000026 magnetization
augmentation part 1.6840096 magnetization
Broyden mixing:
rms(total) = 0.28695E-01 rms(broyden)= 0.28303E-01
rms(prec ) = 0.30412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
6.7477 3.2579 2.1828 2.1828 1.1367 1.1367 1.1256 0.9569 0.9569 0.8180
0.8180 0.7160 0.6533 0.4762 0.4762 0.3729 0.3729 0.0860 0.0208 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3828.15544048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22271556
PAW double counting = 3678.40941880 -3667.85811105
entropy T*S EENTRO = -0.04206191
eigenvalues EBANDS = -531.09791241
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.35179637 eV
energy without entropy = -102.30973446 energy(sigma->0) = -102.33777574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2234698E-02 ( 0.2215113E-01)
number of electron 45.0000023 magnetization
augmentation part 1.6872176 magnetization
Broyden mixing:
rms(total) = 0.25752E-01 rms(broyden)= 0.25604E-01
rms(prec ) = 0.27629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
6.7586 3.3172 2.1694 2.1694 1.1455 1.1455 1.0237 1.0133 1.0133 0.8147
0.8147 0.7059 0.6535 0.4762 0.4762 0.5179 0.4615 0.4615 0.0910 0.0001
0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.90066378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20104125
PAW double counting = 3673.03072997 -3662.47576737
entropy T*S EENTRO = -0.04493033
eigenvalues EBANDS = -531.33403593
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.35403107 eV
energy without entropy = -102.30910074 energy(sigma->0) = -102.33905429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5280912E-01 (-0.1462271E-01)
number of electron 45.0000015 magnetization
augmentation part 1.6831609 magnetization
Broyden mixing:
rms(total) = 0.48046E-01 rms(broyden)= 0.48034E-01
rms(prec ) = 0.48892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
6.8145 3.3422 2.1738 2.1738 1.1327 1.1327 1.0821 1.0821 0.9285 0.8138
0.8138 0.6958 0.6515 0.4762 0.4762 0.4940 0.4940 0.4375 0.1581 0.0926
0.0209 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.95965861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20482545
PAW double counting = 3671.74126024 -3661.18688702
entropy T*S EENTRO = -0.04395862
eigenvalues EBANDS = -531.33201675
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.40684019 eV
energy without entropy = -102.36288157 energy(sigma->0) = -102.39218732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2533901E-03 ( 0.2508330E-01)
number of electron 45.0000024 magnetization
augmentation part 1.6867424 magnetization
Broyden mixing:
rms(total) = 0.33819E-01 rms(broyden)= 0.33808E-01
rms(prec ) = 0.34991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
6.8268 3.3442 2.1702 2.1702 1.1264 1.1264 1.1047 1.1047 0.9049 0.8141
0.8141 0.6925 0.6506 0.4762 0.4762 0.5843 0.5843 0.4884 0.2804 0.1047
0.0918 0.0209 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.90937574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20309163
PAW double counting = 3675.76901149 -3665.21428621
entropy T*S EENTRO = -0.04515653
eigenvalues EBANDS = -531.37946656
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.40658680 eV
energy without entropy = -102.36143028 energy(sigma->0) = -102.39153463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8467482E+04 (-0.8307989E+04)
number of electron 45.0654355 magnetization
augmentation part 0.2927064 magnetization
Broyden mixing:
rms(total) = 0.89173E+02 rms(broyden)= 0.89173E+02
rms(prec ) = 0.89206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
6.8223 3.3665 2.1730 2.1730 1.1247 1.1247 1.0824 1.0824 0.9044 0.8130
0.8130 0.6981 0.6504 0.4762 0.4762 0.5110 0.5110 0.1604 0.1230 0.1230
0.0896 0.0209 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.89342364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20217929
PAW double counting = 3675.59481158 -3665.03963739
entropy T*S EENTRO = -0.01132195
eigenvalues EBANDS = -8998.91122416
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8569.88902114 eV
energy without entropy = -8569.87769919 energy(sigma->0) = -8569.88524716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1202918E+05 (-0.2003321E+05)
number of electron 44.3167452 magnetization
augmentation part 0.6671164 magnetization
Broyden mixing:
rms(total) = 0.62860E+02 rms(broyden)= 0.62860E+02
rms(prec ) = 0.62892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
6.8231 3.3659 2.1691 2.1691 1.1278 1.1278 1.0914 1.0914 0.9038 0.8148
0.8148 0.6971 0.6510 0.4762 0.4762 0.5331 0.5331 0.2915 0.2915 0.1353
0.0915 0.0209 0.0001 0.0001 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3827.73109580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.60070567
PAW double counting = 3701.35164025 -3690.79674000
entropy T*S EENTRO = -0.04821677
eigenvalues EBANDS = -21028.61034021
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20599.06445175 eV
energy without entropy = -20599.01623498 energy(sigma->0) = -20599.04837949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.4463664E+04 (-0.1235368E+05)
number of electron 46.1709031 magnetization
augmentation part 0.3968050 magnetization
Broyden mixing:
rms(total) = 0.15118E+03 rms(broyden)= 0.15118E+03
rms(prec ) = 0.15120E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
6.8883 3.4424 2.1534 2.1534 1.1356 1.1356 1.1142 1.1142 0.9470 0.8291
0.8291 0.6906 0.6546 0.4762 0.4762 0.4764 0.4764 0.3212 0.3212 0.1611
0.0916 0.0209 0.0077 0.0077 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3822.06869225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.04008669
PAW double counting = 3677.55680541 -3666.98141540
entropy T*S EENTRO = -0.03681709
eigenvalues EBANDS = -16570.08040308
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16135.40084061 eV
energy without entropy = -16135.36402352 energy(sigma->0) = -16135.38856825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.8446142E+05 (-0.1009810E+06)
number of electron 45.8583191 magnetization
augmentation part -11.7567540 magnetization
Broyden mixing:
rms(total) = 0.22272E+03 rms(broyden)= 0.22272E+03
rms(prec ) = 0.22279E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
6.8989 3.4405 2.1555 2.1555 1.1339 1.1339 1.1211 1.1211 0.9321 0.8288
0.8288 0.6897 0.6541 0.4762 0.4762 0.4623 0.4623 0.3064 0.3064 0.1609
0.0916 0.0209 0.0085 0.0085 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2388.16082840
-Hartree energ DENC = -3821.83095034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.73650395
PAW double counting = 3668.79750639 -3658.22571718
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -101032.40678932
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100596.81627034 eV
energy without entropy = -100596.75985138 energy(sigma->0) = -100596.79746402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
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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 = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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