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 23:28:05
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 0.366 0.496 0.499- 3 1.61 5 1.64 4 1.64 2 1.64
2 0.357 0.567 0.416- 6 1.42 1 1.64
3 0.444 0.496 0.524- 7 1.41 1 1.61
4 0.339 0.396 0.474- 8 1.41 1 1.64
5 0.320 0.524 0.585- 9 1.41 1 1.64
6 0.294 0.582 0.375- 12 1.09 10 1.10 11 1.10 2 1.42
7 0.499 0.458 0.570- 13 1.12 15 1.12 14 1.12 3 1.41
8 0.356 0.348 0.396- 16 1.09 18 1.10 17 1.10 4 1.41
9 0.311 0.608 0.624- 21 1.09 19 1.10 20 1.10 5 1.41
10 0.277 0.523 0.337- 6 1.10
11 0.255 0.598 0.423- 6 1.10
12 0.300 0.637 0.329- 6 1.09
13 0.493 0.386 0.589- 7 1.12
14 0.543 0.465 0.524- 7 1.12
15 0.510 0.495 0.633- 7 1.12
16 0.326 0.287 0.397- 8 1.09
17 0.345 0.386 0.335- 8 1.10
18 0.409 0.329 0.395- 8 1.10
19 0.354 0.628 0.665- 9 1.10
20 0.301 0.661 0.575- 9 1.10
21 0.267 0.603 0.667- 9 1.09
22 0.649 0.622 0.530-
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 .
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)
0.365571640 0.496123770 0.499293690
0.357280080 0.566599580 0.416059290
0.443918460 0.496012130 0.524277740
0.339230940 0.395979780 0.473867540
0.319618430 0.523705760 0.585215840
0.294257890 0.581532140 0.375125550
0.498705660 0.457870620 0.569856860
0.356339780 0.347807870 0.396039720
0.310684740 0.608358820 0.624289990
0.277015380 0.523242870 0.337451270
0.254868430 0.598226840 0.423349650
0.299523480 0.637153950 0.328945150
0.493255340 0.386360710 0.589362200
0.542512500 0.464612750 0.523678360
0.509786430 0.495054070 0.632697140
0.325719620 0.287482400 0.396727320
0.345402550 0.385658220 0.335123030
0.409374910 0.329103290 0.395192920
0.354062350 0.627859280 0.664622640
0.301437090 0.660758740 0.574705980
0.266870460 0.602519230 0.667362030
0.649316150 0.622190480 0.529989480
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
21 21
22 22
----------------------------------------------------------------------------------------
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= 40
number of dos NEDOS = 301 number of ions NIONS = 22
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 4 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 = 57.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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)
0.36557164 0.49612377 0.49929369
0.35728008 0.56659958 0.41605929
0.44391846 0.49601213 0.52427774
0.33923094 0.39597978 0.47386754
0.31961843 0.52370576 0.58521584
0.29425789 0.58153214 0.37512555
0.49870566 0.45787062 0.56985686
0.35633978 0.34780787 0.39603972
0.31068474 0.60835882 0.62428999
0.27701538 0.52324287 0.33745127
0.25486843 0.59822684 0.42334965
0.29952348 0.63715395 0.32894515
0.49325534 0.38636071 0.58936220
0.54251250 0.46461275 0.52367836
0.50978643 0.49505407 0.63269714
0.32571962 0.28748240 0.39672732
0.34540255 0.38565822 0.33512303
0.40937491 0.32910329 0.39519292
0.35406235 0.62785928 0.66462264
0.30143709 0.66075874 0.57470598
0.26687046 0.60251923 0.66736203
0.64931615 0.62219048 0.52998948
position of ions in cartesian coordinates (Angst):
7.31143280 7.44185655 7.48940535
7.14560160 8.49899370 6.24088935
8.87836920 7.44018195 7.86416610
6.78461880 5.93969670 7.10801310
6.39236860 7.85558640 8.77823760
5.88515780 8.72298210 5.62688325
9.97411320 6.86805930 8.54785290
7.12679560 5.21711805 5.94059580
6.21369480 9.12538230 9.36434985
5.54030760 7.84864305 5.06176905
5.09736860 8.97340260 6.35024475
5.99046960 9.55730925 4.93417725
9.86510680 5.79541065 8.84043300
10.85025000 6.96919125 7.85517540
10.19572860 7.42581105 9.49045710
6.51439240 4.31223600 5.95090980
6.90805100 5.78487330 5.02684545
8.18749820 4.93654935 5.92789380
7.08124700 9.41788920 9.96933960
6.02874180 9.91138110 8.62058970
5.33740920 9.03778845 10.01043045
12.98632300 9.33285720 7.94984220
--------------------------------------------------------------------------------------------------------
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 353712. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2081. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 67. kBytes
wavefun : 26255. 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 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1501
Maximum index for augmentation-charges 2251 (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 : 112
total energy-change (2. order) : 0.3888137E+03 (-0.1357612E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -5907.87115135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.35952325
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.01532169
eigenvalues EBANDS = -457.94868421
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 388.81366081 eV
energy without entropy = 388.79833913 energy(sigma->0) = 388.80855358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3202974E+03 (-0.3060421E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -5907.87115135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.35952325
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00855414
eigenvalues EBANDS = -778.22217283
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.51629636 eV
energy without entropy = 68.52485051 energy(sigma->0) = 68.51914775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1632618E+03 (-0.1614167E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -5907.87115135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.35952325
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641142
eigenvalues EBANDS = -941.43607866
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.74546674 eV
energy without entropy = -94.68905533 energy(sigma->0) = -94.72666294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3207318E+02 (-0.3202011E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -5907.87115135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.35952325
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -973.50924682
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.81864244 eV
energy without entropy = -126.76222349 energy(sigma->0) = -126.79983612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9300071E+00 (-0.9293293E+00)
number of electron 57.0000039 magnetization
augmentation part 3.6364409 magnetization
Broyden mixing:
rms(total) = 0.21403E+01 rms(broyden)= 0.21379E+01
rms(prec ) = 0.22931E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -5907.87115135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.35952325
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -974.43925390
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74864952 eV
energy without entropy = -127.69223056 energy(sigma->0) = -127.72984320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EWEN = 3976.68176246
-Hartree energ DENC = -6029.94203180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.13116782
PAW double counting = 3068.12814302 -3061.70159932
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -847.55197217
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.73962469 eV
energy without entropy = -117.68320574 energy(sigma->0) = -117.72081837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1612802E+01 (-0.3310921E+00)
number of electron 57.0000035 magnetization
augmentation part 3.1121422 magnetization
Broyden mixing:
rms(total) = 0.46152E+00 rms(broyden)= 0.46140E+00
rms(prec ) = 0.48866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
1.2670 1.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6089.52724271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.46940397
PAW double counting = 4394.39847932 -4388.26411231
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -789.40001917
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.12682313 eV
energy without entropy = -116.07040417 energy(sigma->0) = -116.10801681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4103066E+00 (-0.6942004E-01)
number of electron 57.0000035 magnetization
augmentation part 3.1450497 magnetization
Broyden mixing:
rms(total) = 0.11014E+00 rms(broyden)= 0.11010E+00
rms(prec ) = 0.13298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.2676 1.1900 1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6117.36302972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.00012749
PAW double counting = 5133.09973110 -5126.93039073
entropy T*S EENTRO = -0.05631739
eigenvalues EBANDS = -762.71972405
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.71651658 eV
energy without entropy = -115.66019919 energy(sigma->0) = -115.69774412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8230934E-01 (-0.1100756E-01)
number of electron 57.0000035 magnetization
augmentation part 3.1366734 magnetization
Broyden mixing:
rms(total) = 0.59192E-01 rms(broyden)= 0.59144E-01
rms(prec ) = 0.87298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
2.3335 1.3555 1.1530 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6134.25557570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.72374459
PAW double counting = 5294.78550241 -5288.67670178
entropy T*S EENTRO = -0.03101535
eigenvalues EBANDS = -746.43324812
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63420724 eV
energy without entropy = -115.60319189 energy(sigma->0) = -115.62386879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3244198E-01 (-0.4142156E-01)
number of electron 57.0000039 magnetization
augmentation part 3.0202370 magnetization
Broyden mixing:
rms(total) = 0.37875E+00 rms(broyden)= 0.37798E+00
rms(prec ) = 0.45959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.2603 1.9344 1.0761 1.0761 0.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6141.63792071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.88952915
PAW double counting = 5306.92669611 -5300.82400149
entropy T*S EENTRO = -0.06677225
eigenvalues EBANDS = -739.20726673
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.66664922 eV
energy without entropy = -115.59987696 energy(sigma->0) = -115.64439180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.7615518E-01 (-0.2663730E-01)
number of electron 57.0000036 magnetization
augmentation part 3.0988822 magnetization
Broyden mixing:
rms(total) = 0.89348E-01 rms(broyden)= 0.88464E-01
rms(prec ) = 0.10602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.1055 1.8920 0.9640 1.1207 1.1207 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6143.03171414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.90116206
PAW double counting = 5288.54673264 -5282.41308540
entropy T*S EENTRO = -0.05764657
eigenvalues EBANDS = -737.78902934
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.59049403 eV
energy without entropy = -115.53284746 energy(sigma->0) = -115.57127851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1243216E-01 (-0.2013092E-02)
number of electron 57.0000035 magnetization
augmentation part 3.1329639 magnetization
Broyden mixing:
rms(total) = 0.34301E-01 rms(broyden)= 0.33219E-01
rms(prec ) = 0.49459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.5336 2.5336 1.5322 1.0160 1.0160 0.8565 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6145.10351470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.87912031
PAW double counting = 5274.01383054 -5267.86430588
entropy T*S EENTRO = -0.03765334
eigenvalues EBANDS = -735.74348984
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.60292619 eV
energy without entropy = -115.56527285 energy(sigma->0) = -115.59037508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1677556E-02 (-0.9721136E-03)
number of electron 57.0000036 magnetization
augmentation part 3.1131632 magnetization
Broyden mixing:
rms(total) = 0.39209E-01 rms(broyden)= 0.39123E-01
rms(prec ) = 0.50694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
2.9400 2.4957 1.4759 0.9785 0.9785 0.9111 0.9111 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6153.35523843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.01491484
PAW double counting = 5268.75961853 -5262.60750023
entropy T*S EENTRO = -0.05352048
eigenvalues EBANDS = -727.61596469
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.60460375 eV
energy without entropy = -115.55108327 energy(sigma->0) = -115.58676359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1137024E-02 (-0.2666375E-03)
number of electron 57.0000036 magnetization
augmentation part 3.1117985 magnetization
Broyden mixing:
rms(total) = 0.30263E-01 rms(broyden)= 0.30261E-01
rms(prec ) = 0.39679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
3.2466 2.5976 1.5735 1.0577 1.0577 1.3334 1.0939 0.7736 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6155.38074310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05472434
PAW double counting = 5267.90927082 -5261.75920062
entropy T*S EENTRO = -0.05208882
eigenvalues EBANDS = -725.63079012
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.60574078 eV
energy without entropy = -115.55365196 energy(sigma->0) = -115.58837784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.9444604E-02 (-0.3579579E-03)
number of electron 57.0000035 magnetization
augmentation part 3.1304656 magnetization
Broyden mixing:
rms(total) = 0.43593E-01 rms(broyden)= 0.43383E-01
rms(prec ) = 0.53993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
3.5746 2.6284 1.7815 1.2011 1.2011 1.0948 1.0948 0.8507 0.8507 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6157.29991293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05755100
PAW double counting = 5262.84203980 -5256.68321908
entropy T*S EENTRO = -0.03582846
eigenvalues EBANDS = -723.74890241
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.61518538 eV
energy without entropy = -115.57935692 energy(sigma->0) = -115.60324256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2111527E-02 (-0.5890265E-04)
number of electron 57.0000035 magnetization
augmentation part 3.1273417 magnetization
Broyden mixing:
rms(total) = 0.33104E-01 rms(broyden)= 0.33103E-01
rms(prec ) = 0.41059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
4.9098 2.7081 2.1300 1.5895 1.0804 1.0804 0.9874 0.9874 0.8736 0.8736
0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6158.63925037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.07007116
PAW double counting = 5261.43672919 -5255.27930419
entropy T*S EENTRO = -0.03848315
eigenvalues EBANDS = -722.42014627
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.61729691 eV
energy without entropy = -115.57881376 energy(sigma->0) = -115.60446919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4685667E-02 (-0.6111067E-04)
number of electron 57.0000035 magnetization
augmentation part 3.1228224 magnetization
Broyden mixing:
rms(total) = 0.15955E-01 rms(broyden)= 0.15929E-01
rms(prec ) = 0.19723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
5.3412 2.7386 2.3260 1.5618 1.1094 1.1094 1.0514 1.0514 0.8398 0.9163
0.9163 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6159.95637331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.07137910
PAW double counting = 5260.18290807 -5254.02566623
entropy T*S EENTRO = -0.04259864
eigenvalues EBANDS = -721.10471827
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.62198257 eV
energy without entropy = -115.57938394 energy(sigma->0) = -115.60778303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2786325E-02 (-0.2623220E-04)
number of electron 57.0000035 magnetization
augmentation part 3.1188168 magnetization
Broyden mixing:
rms(total) = 0.29078E-02 rms(broyden)= 0.27207E-02
rms(prec ) = 0.36029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
5.8146 2.8976 2.3422 1.5837 1.3468 1.3468 1.0311 1.0311 1.0709 1.0709
0.8026 0.8026 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.36509609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.07197200
PAW double counting = 5261.71574314 -5255.55932091
entropy T*S EENTRO = -0.04581068
eigenvalues EBANDS = -720.69534307
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.62476890 eV
energy without entropy = -115.57895822 energy(sigma->0) = -115.60949867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
983 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.57577605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.06398638
PAW double counting = 5263.28493238 -5257.12859461
entropy T*S EENTRO = -0.04734307
eigenvalues EBANDS = -720.47894544
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.62865370 eV
energy without entropy = -115.58131064 energy(sigma->0) = -115.61287268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1042616E-02 (-0.1004952E-04)
number of electron 57.0000035 magnetization
augmentation part 3.1190218 magnetization
Broyden mixing:
rms(total) = 0.83483E-03 rms(broyden)= 0.76986E-03
rms(prec ) = 0.99985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
7.6238 4.1015 2.4644 2.4644 1.5987 0.1048 1.1974 1.1974 1.0607 1.0607
0.9989 0.9989 1.0071 1.0071 0.7906 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.50417189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05935524
PAW double counting = 5263.55830730 -5257.40126247
entropy T*S EENTRO = -0.04594864
eigenvalues EBANDS = -720.54906256
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.62969632 eV
energy without entropy = -115.58374768 energy(sigma->0) = -115.61438010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4159268E-03 (-0.3639232E-05)
number of electron 57.0000035 magnetization
augmentation part 3.1184360 magnetization
Broyden mixing:
rms(total) = 0.19909E-02 rms(broyden)= 0.19898E-02
rms(prec ) = 0.25191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
7.8448 4.1905 2.4249 2.4249 0.1048 1.5987 1.1797 1.1797 1.2783 1.2783
0.9568 0.9568 1.0028 1.0028 1.0284 0.8225 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.56504513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05985252
PAW double counting = 5263.92993351 -5257.77319803
entropy T*S EENTRO = -0.04639995
eigenvalues EBANDS = -720.48834188
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63011225 eV
energy without entropy = -115.58371229 energy(sigma->0) = -115.61464559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2337274E-03 (-0.1709207E-05)
number of electron 57.0000035 magnetization
augmentation part 3.1188972 magnetization
Broyden mixing:
rms(total) = 0.65490E-03 rms(broyden)= 0.64466E-03
rms(prec ) = 0.75405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8402
8.2742 4.7849 2.5143 2.5143 1.9960 1.9960 0.1048 1.0235 1.0235 1.0564
1.0564 1.1287 1.1287 1.0123 1.0123 0.9146 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.54459316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05986578
PAW double counting = 5263.62680598 -5257.47008814
entropy T*S EENTRO = -0.04593278
eigenvalues EBANDS = -720.50949037
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63034597 eV
energy without entropy = -115.58441319 energy(sigma->0) = -115.61503505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1630663E-03 (-0.1074805E-05)
number of electron 57.0000035 magnetization
augmentation part 3.1188373 magnetization
Broyden mixing:
rms(total) = 0.32759E-03 rms(broyden)= 0.32711E-03
rms(prec ) = 0.38134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
8.4503 5.0544 2.6483 2.6483 2.0902 0.1048 1.0614 1.0614 1.4243 1.2654
1.2654 0.9898 0.9898 1.2319 0.9784 0.9784 1.0018 0.8038 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.55711924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05993485
PAW double counting = 5263.35965673 -5257.20290899
entropy T*S EENTRO = -0.04597472
eigenvalues EBANDS = -720.49718439
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63050904 eV
energy without entropy = -115.58453432 energy(sigma->0) = -115.61518413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4358633E-04 (-0.7028337E-06)
number of electron 57.0000035 magnetization
augmentation part 3.1189498 magnetization
Broyden mixing:
rms(total) = 0.51909E-03 rms(broyden)= 0.51809E-03
rms(prec ) = 0.62204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
8.5304 5.2735 2.6852 2.6852 1.8310 1.8310 1.8056 0.1048 1.0452 1.0452
1.0457 1.0457 1.2094 1.0723 1.0723 1.0598 1.0598 0.8007 0.8007 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.55531451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05972815
PAW double counting = 5263.39134535 -5257.23465896
entropy T*S EENTRO = -0.04588452
eigenvalues EBANDS = -720.49885484
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63055263 eV
energy without entropy = -115.58466810 energy(sigma->0) = -115.61525779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3990850E-04 (-0.2745963E-06)
number of electron 57.0000035 magnetization
augmentation part 3.1188926 magnetization
Broyden mixing:
rms(total) = 0.15108E-03 rms(broyden)= 0.15050E-03
rms(prec ) = 0.19320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
8.6533 5.6399 3.2374 2.5946 1.9628 1.9628 0.1048 1.0458 1.0458 1.2725
1.2725 1.3974 1.0372 1.0372 1.2003 1.2003 0.9469 0.9469 0.7985 0.7985
0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.55422500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05951304
PAW double counting = 5263.45201812 -5257.29535115
entropy T*S EENTRO = -0.04594814
eigenvalues EBANDS = -720.49968611
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63059253 eV
energy without entropy = -115.58464439 energy(sigma->0) = -115.61527649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2264025E-04 (-0.1103215E-06)
number of electron 57.0000035 magnetization
augmentation part 3.1188738 magnetization
Broyden mixing:
rms(total) = 0.10648E-03 rms(broyden)= 0.10594E-03
rms(prec ) = 0.12165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
8.7276 5.8715 3.5426 2.4232 2.4232 1.6532 1.6532 0.1048 1.5440 1.0414
1.0414 1.2338 1.2338 1.0592 1.0592 1.0409 1.0409 0.9900 0.9056 0.9056
0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.55908997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05950948
PAW double counting = 5263.38610806 -5257.22941298
entropy T*S EENTRO = -0.04597614
eigenvalues EBANDS = -720.49484034
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63061517 eV
energy without entropy = -115.58463904 energy(sigma->0) = -115.61528979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.9572904E-05 (-0.2996767E-07)
number of electron 57.0000035 magnetization
augmentation part 3.1188738 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3976.68176246
-Hartree energ DENC = -6160.55869983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.05952036
PAW double counting = 5263.38827729 -5257.23154057
entropy T*S EENTRO = -0.04595111
eigenvalues EBANDS = -720.49531759
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.63062475 eV
energy without entropy = -115.58467364 energy(sigma->0) = -115.61530771
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.0774 2 -80.3436 3 -80.3935 4 -80.2394 5 -80.2655
6 -59.5362 7 -59.7507 8 -59.4919 9 -59.4878 10 -41.8690
11 -41.8714 12 -41.8924 13 -41.7758 14 -41.6155 15 -41.6909
16 -41.7975 17 -41.8406 18 -41.8106 19 -41.7805 20 -41.8293
21 -41.7813 22 -41.7300
E-fermi : -5.9603 XC(G=0): -0.6800 alpha+bet : -0.2887
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7570 2.00000
2 -24.9124 2.00000
3 -24.8831 2.00000
4 -24.8469 2.00000
5 -17.4772 2.00000
6 -16.8238 2.00000
7 -16.5882 2.00000
8 -16.4745 2.00000
9 -13.2591 2.00000
10 -12.1555 2.00000
11 -11.8791 2.00000
12 -11.7840 2.00000
13 -10.9977 2.00000
14 -10.7799 2.00000
15 -10.7133 2.00000
16 -10.6315 2.00000
17 -10.5863 2.00000
18 -10.3656 2.00000
19 -10.3171 2.00000
20 -10.2155 2.00000
21 -7.9339 2.00000
22 -7.6531 2.00000
23 -7.5066 2.00000
24 -6.8799 2.00000
25 -6.8319 2.00000
26 -6.4904 2.00115
27 -6.4075 2.00693
28 -6.1156 1.96758
29 -5.9632 1.02433
30 -0.5317 0.00000
31 -0.1309 0.00000
32 -0.0420 0.00000
33 0.0758 0.00000
34 0.2505 0.00000
35 0.3195 0.00000
36 0.3866 0.00000
37 0.4655 0.00000
38 0.5302 0.00000
39 0.6418 0.00000
40 0.7699 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.663 27.442 0.002 0.000 0.003 0.004 0.000 0.006
27.442 38.302 0.003 0.000 0.004 0.005 0.000 0.008
0.002 0.003 4.354 -0.001 0.002 8.123 -0.001 0.003
0.000 0.000 -0.001 4.353 -0.001 -0.001 8.122 -0.002
0.003 0.004 0.002 -0.001 4.356 0.003 -0.002 8.126
0.004 0.005 8.123 -0.001 0.003 15.164 -0.002 0.006
0.000 0.000 -0.001 8.122 -0.002 -0.002 15.162 -0.003
0.006 0.008 0.003 -0.002 8.126 0.006 -0.003 15.170
total augmentation occupancy for first ion, spin component: 1
13.320 -7.103 -0.099 0.194 0.272 0.041 -0.074 -0.099
-7.103 3.954 0.059 -0.141 -0.209 -0.023 0.047 0.066
-0.099 0.059 5.932 -0.086 0.114 -1.935 0.052 -0.077
0.194 -0.141 -0.086 5.928 -0.031 0.052 -1.930 0.031
0.272 -0.209 0.114 -0.031 6.286 -0.077 0.031 -2.114
0.041 -0.023 -1.935 0.052 -0.077 0.657 -0.023 0.034
-0.074 0.047 0.052 -1.930 0.031 -0.023 0.654 -0.015
-0.099 0.066 -0.077 0.031 -2.114 0.034 -0.015 0.730
------------------------ aborting loop because EDIFF is reached ----------------------------------------