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 2024.09.03 06:09:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.477 0.528 0.282- 2 2.16 24 2.39
2 0.301 0.610 0.240- 1 2.16 8 2.52
3 0.065 0.755 0.983-
4 0.321 0.601 0.927-
5 0.254 0.369 0.057- 33 2.02
6 0.565 0.926 0.735- 30 1.07 14 1.32 9 2.39 20 2.62
7 0.216 0.872 0.463- 31 2.09 27 2.28
8 0.177 0.504 0.146- 25 2.19 2 2.52
9 0.525 0.808 0.692- 23 1.38 13 1.92 6 2.39
10 0.097 0.985 0.162- 15 1.77 26 1.93 11 2.57
11 0.153 0.093 0.290- 34 0.55 26 2.10 15 2.31 10 2.57
12 0.783 0.611 0.629- 22 1.48 28 1.79
13 0.741 0.770 0.749- 23 1.33 9 1.92
14 0.427 0.941 0.803- 6 1.32 20 1.47 30 2.07
15 0.313 0.004 0.210- 26 0.57 10 1.77 11 2.31
16 0.629 0.346 0.658- 32 0.88 35 1.47 18 1.53
17 0.124 0.269 0.365-
18 0.675 0.383 0.777- 32 0.77 16 1.53 35 1.54
19 0.691 0.183 0.839-
20 0.236 0.941 0.796- 14 1.47 6 2.62
21 0.063 0.212 0.050- 33 1.60
22 0.951 0.597 0.567- 28 0.32 12 1.48
23 0.674 0.782 0.638- 13 1.33 9 1.38
24 0.741 0.542 0.395- 1 2.39
25 0.010 0.543 0.998- 8 2.19
26 0.318 0.030 0.187- 15 0.57 10 1.93 11 2.10
27 0.235 0.820 0.275- 7 2.28
28 0.985 0.595 0.552- 22 0.32 12 1.79
29 0.818 0.884 0.956-
30 0.631 0.966 0.686- 6 1.07 14 2.07
31 0.035 0.876 0.608- 7 2.09
32 0.692 0.361 0.719- 18 0.77 16 0.88 35 1.49
33 0.211 0.268 0.074- 21 1.60 5 2.02
34 0.114 0.092 0.247- 11 0.55
35 0.542 0.324 0.772- 16 1.47 32 1.49 18 1.54
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.476629860 0.527595770 0.281606050
0.301477430 0.610484630 0.239545350
0.065120030 0.755458250 0.983008570
0.321119840 0.600585870 0.926849660
0.254120820 0.369138200 0.056801860
0.564581610 0.925964530 0.734772710
0.215582000 0.872041030 0.463175820
0.176687670 0.503848310 0.145795710
0.524832960 0.807847480 0.692255220
0.097200560 0.985420040 0.161749570
0.152711550 0.092885940 0.290258150
0.782621190 0.610667750 0.629138350
0.741042570 0.769628330 0.748846160
0.427143780 0.941206860 0.802639330
0.312942770 0.003628930 0.209606580
0.628548690 0.345652220 0.657735470
0.124258870 0.268652740 0.364577550
0.674974020 0.382622840 0.777221110
0.690807860 0.182893870 0.838817310
0.235903960 0.941150150 0.795560540
0.063041630 0.212258260 0.050434730
0.950875300 0.597274030 0.567353590
0.673656460 0.781673700 0.637835130
0.741091780 0.542275120 0.395179710
0.009674000 0.542585540 0.997771320
0.318379880 0.029918630 0.187131700
0.234842850 0.819987350 0.275225270
0.985446970 0.594565910 0.551925370
0.818337700 0.884063560 0.955574560
0.631406240 0.965817800 0.686062770
0.035190970 0.875788850 0.608254390
0.692491590 0.361237850 0.718823060
0.211153570 0.267997090 0.073870530
0.113893520 0.091611290 0.247463370
0.541707800 0.323752900 0.772215360
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.47662986 0.52759577 0.28160605
0.30147743 0.61048463 0.23954535
0.06512003 0.75545825 0.98300857
0.32111984 0.60058587 0.92684966
0.25412082 0.36913820 0.05680186
0.56458161 0.92596453 0.73477271
0.21558200 0.87204103 0.46317582
0.17668767 0.50384831 0.14579571
0.52483296 0.80784748 0.69225522
0.09720056 0.98542004 0.16174957
0.15271155 0.09288594 0.29025815
0.78262119 0.61066775 0.62913835
0.74104257 0.76962833 0.74884616
0.42714378 0.94120686 0.80263933
0.31294277 0.00362893 0.20960658
0.62854869 0.34565222 0.65773547
0.12425887 0.26865274 0.36457755
0.67497402 0.38262284 0.77722111
0.69080786 0.18289387 0.83881731
0.23590396 0.94115015 0.79556054
0.06304163 0.21225826 0.05043473
0.95087530 0.59727403 0.56735359
0.67365646 0.78167370 0.63783513
0.74109178 0.54227512 0.39517971
0.00967400 0.54258554 0.99777132
0.31837988 0.02991863 0.18713170
0.23484285 0.81998735 0.27522527
0.98544697 0.59456591 0.55192537
0.81833770 0.88406356 0.95557456
0.63140624 0.96581780 0.68606277
0.03519097 0.87578885 0.60825439
0.69249159 0.36123785 0.71882306
0.21115357 0.26799709 0.07387053
0.11389352 0.09161129 0.24746337
0.54170780 0.32375290 0.77221536
position of ions in cartesian coordinates (Angst):
3.65246228 10.37416839 3.05183798
2.31025169 12.00402033 2.59601524
0.49902130 14.85465112 10.65311946
2.46077345 11.80938002 10.04451075
1.94735326 7.25840134 0.61557653
4.32644534 18.20733315 7.96292290
1.65202642 17.14702998 5.01955679
1.35397528 9.90721970 1.58002602
4.02184746 15.88478578 7.50214981
0.74485761 19.37641279 1.75292214
1.17024388 1.82642553 3.14560304
5.99730444 12.00762104 6.81813587
5.67868332 15.13327882 8.11544054
3.27324550 18.50704461 8.69841111
2.39811174 0.07135601 2.27156101
4.81663147 6.79659417 7.12805030
0.95220815 5.28254569 3.95102170
5.17239341 7.52355117 8.42294725
5.29372971 3.59626046 9.09048128
1.80775564 18.50592951 8.62169642
0.48309431 4.17365539 0.54657428
7.28665251 11.74425898 6.14855837
5.16229682 15.37012813 6.91238514
5.67906042 10.66280991 4.28266526
0.07413283 10.66891373 10.81310722
2.43977686 0.58829301 2.02799489
1.79962424 16.12349326 2.98268781
7.55157868 11.69100894 5.98135874
6.27100363 17.38343019 10.35580996
4.83852916 18.99097198 7.43504061
0.26967192 17.22072374 6.59181097
5.30663230 7.10305597 7.79007240
1.61809092 5.26965358 0.80055414
0.87277743 1.80136196 2.68182488
4.15116104 6.36598565 8.36869863
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1821682E+04 (-0.3916021E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2172.95534128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.84875835
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01169760
eigenvalues EBANDS = -236.04438723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.68170881 eV
energy without entropy = 1821.69340641 energy(sigma->0) = 1821.68560801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7579446E+03 (-0.7240296E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2172.95534128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.84875835
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00379361
eigenvalues EBANDS = -993.99692197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1063.73707805 eV
energy without entropy = 1063.74087166 energy(sigma->0) = 1063.73834259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.2205584E+03 (-0.2140018E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2172.95534128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.84875835
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00522893
eigenvalues EBANDS = -1214.56434845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 843.17867412 eV
energy without entropy = 843.17344519 energy(sigma->0) = 843.17693115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2376174E+02 (-0.2349556E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2172.95534128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.84875835
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02074047
eigenvalues EBANDS = -1238.34159682
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 819.41693728 eV
energy without entropy = 819.39619681 energy(sigma->0) = 819.41002379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.8636853E+00 (-0.8602735E+00)
number of electron 135.9999982 magnetization 0.0920615
augmentation part -9.1184916 magnetization 0.0865928
Broyden mixing:
rms(total) = 0.15216E+03 rms(broyden)= 0.15216E+03
rms(prec ) = 0.15223E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2172.95534128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.84875835
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02082724
eigenvalues EBANDS = -1239.20536885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 818.55325202 eV
energy without entropy = 818.53242478 energy(sigma->0) = 818.54630961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.8756152E+02 (-0.1419514E+03)
number of electron 135.9999993 magnetization 0.0884950
augmentation part -7.8963349 magnetization 0.0236608
Broyden mixing:
rms(total) = 0.46713E+02 rms(broyden)= 0.46713E+02
rms(prec ) = 0.46876E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2558.92975860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.35887933
PAW double counting = 2384823.27274949 -2384271.06460847
entropy T*S EENTRO = 0.02061619
eigenvalues EBANDS = -772.19863831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.11477163 eV
energy without entropy = 906.09415544 energy(sigma->0) = 906.10789957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4415464E+02 (-0.4733044E+02)
number of electron 135.9999990 magnetization 0.0895382
augmentation part -8.0397041 magnetization -0.0261299
Broyden mixing:
rms(total) = 0.28620E+02 rms(broyden)= 0.28620E+02
rms(prec ) = 0.28973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
1.2991 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2460.47700858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.89486724
PAW double counting = 1668523.36424241 -1667972.21881345
entropy T*S EENTRO = -0.00516326
eigenvalues EBANDS = -823.87227372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.26940683 eV
energy without entropy = 950.27457008 energy(sigma->0) = 950.27112791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.5548234E+02 (-0.1066957E+03)
number of electron 135.9999990 magnetization 0.0851745
augmentation part -8.0305068 magnetization 0.1983515
Broyden mixing:
rms(total) = 0.19761E+02 rms(broyden)= 0.19761E+02
rms(prec ) = 0.20648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
1.3222 0.5802 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2467.78088550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.14435760
PAW double counting = 2169646.90761219 -2169097.39352629
entropy T*S EENTRO = 0.01417250
eigenvalues EBANDS = -874.18923632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 894.78706965 eV
energy without entropy = 894.77289715 energy(sigma->0) = 894.78234548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2628582E+02 (-0.2018305E+02)
number of electron 135.9999988 magnetization 0.0783464
augmentation part -8.2505766 magnetization 0.0155429
Broyden mixing:
rms(total) = 0.23627E+02 rms(broyden)= 0.23627E+02
rms(prec ) = 0.24332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
1.2961 0.5736 0.1778 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2465.90569678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.17235511
PAW double counting = 2209315.17002495 -2208765.82912150
entropy T*S EENTRO = -0.00831774
eigenvalues EBANDS = -849.55493039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.07289409 eV
energy without entropy = 921.08121183 energy(sigma->0) = 921.07566667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8468756E+00 (-0.1819464E+01)
number of electron 135.9999989 magnetization 0.0994862
augmentation part -8.3077096 magnetization 0.0570705
Broyden mixing:
rms(total) = 0.30800E+02 rms(broyden)= 0.30800E+02
rms(prec ) = 0.31317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
1.4358 0.7614 0.4019 0.3570 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2459.47279066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.59575218
PAW double counting = 2160083.46046396 -2159533.81208590
entropy T*S EENTRO = -0.07098884
eigenvalues EBANDS = -854.96236739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.91976965 eV
energy without entropy = 921.99075850 energy(sigma->0) = 921.94343260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.5070640E+02 (-0.1362936E+02)
number of electron 135.9999991 magnetization 0.0984456
augmentation part -8.1954803 magnetization 0.2612721
Broyden mixing:
rms(total) = 0.28732E+02 rms(broyden)= 0.28732E+02
rms(prec ) = 0.28863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.2811 0.8665 0.4278 0.4278 0.4997 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2468.65318724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.39318478
PAW double counting = 2129577.37190011 -2129028.75357956
entropy T*S EENTRO = 0.02432331
eigenvalues EBANDS = -795.34338873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 972.62617376 eV
energy without entropy = 972.60185045 energy(sigma->0) = 972.61806599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1363599E+01 (-0.7791716E+01)
number of electron 135.9999990 magnetization 0.1001475
augmentation part -8.1594579 magnetization 0.2442350
Broyden mixing:
rms(total) = 0.29264E+02 rms(broyden)= 0.29264E+02
rms(prec ) = 0.29358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
1.2809 0.8664 0.4278 0.4278 0.4999 0.4371 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2484.52073242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.73683509
PAW double counting = 2070912.43901709 -2070364.28971112
entropy T*S EENTRO = -0.02289190
eigenvalues EBANDS = -780.97956297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 971.26257426 eV
energy without entropy = 971.28546616 energy(sigma->0) = 971.27020490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6376289E+00 (-0.3299473E+01)
number of electron 135.9999988 magnetization 0.1054228
augmentation part -8.2164511 magnetization 0.0890588
Broyden mixing:
rms(total) = 0.29385E+02 rms(broyden)= 0.29385E+02
rms(prec ) = 0.29473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
1.5393 0.8393 0.3989 0.3989 0.5061 0.4171 0.1411 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2484.66602930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.52707335
PAW double counting = 2081430.90151624 -2080882.92239937
entropy T*S EENTRO = 0.03732528
eigenvalues EBANDS = -780.29642701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 971.90020315 eV
energy without entropy = 971.86287787 energy(sigma->0) = 971.88776139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3152307E+01 (-0.9326017E+00)
number of electron 135.9999987 magnetization 0.1063801
augmentation part -8.2003858 magnetization 0.0547538
Broyden mixing:
rms(total) = 0.29575E+02 rms(broyden)= 0.29575E+02
rms(prec ) = 0.29690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
1.5512 0.8348 0.4939 0.4233 0.4032 0.4032 0.1605 0.1605 0.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2493.04513553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.20949089
PAW double counting = 2134962.92321630 -2134415.12541014
entropy T*S EENTRO = 0.02920589
eigenvalues EBANDS = -775.19778047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 968.74789582 eV
energy without entropy = 968.71868993 energy(sigma->0) = 968.73816052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3267598E+00 (-0.9612053E-01)
number of electron 135.9999987 magnetization 0.1320094
augmentation part -8.2011462 magnetization 0.0574316
Broyden mixing:
rms(total) = 0.29129E+02 rms(broyden)= 0.29129E+02
rms(prec ) = 0.29244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5183
1.3086 0.9088 0.4648 0.4617 0.4617 0.4100 0.4100 0.2866 0.2866 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2492.08245346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.24555854
PAW double counting = 2137403.81505844 -2136855.98275106
entropy T*S EENTRO = 0.03919447
eigenvalues EBANDS = -775.84212493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 969.07465558 eV
energy without entropy = 969.03546112 energy(sigma->0) = 969.06159076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5280725E+01 (-0.1746618E+01)
number of electron 135.9999989 magnetization 0.1629381
augmentation part -8.1562845 magnetization 0.1451171
Broyden mixing:
rms(total) = 0.28036E+02 rms(broyden)= 0.28036E+02
rms(prec ) = 0.28096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
1.0926 1.0926 0.7167 0.5570 0.5570 0.3269 0.3269 0.4044 0.3358 0.3358
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2498.01067177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.22378404
PAW double counting = 2084924.79142157 -2084376.73869175
entropy T*S EENTRO = 0.03078741
eigenvalues EBANDS = -764.86697184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 974.35538024 eV
energy without entropy = 974.32459283 energy(sigma->0) = 974.34511777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.5205750E+00 (-0.3602399E+01)
number of electron 135.9999987 magnetization 0.2354992
augmentation part -8.1563098 magnetization 0.1553129
Broyden mixing:
rms(total) = 0.29466E+02 rms(broyden)= 0.29466E+02
rms(prec ) = 0.29506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
0.8972 1.0413 1.0413 0.7871 0.7871 0.3473 0.3473 0.3781 0.3781 0.3530
0.3530 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2490.51235961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.04985034
PAW double counting = 2083400.77901473 -2082853.12038906
entropy T*S EENTRO = -0.02113739
eigenvalues EBANDS = -771.57261375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 974.87595523 eV
energy without entropy = 974.89709262 energy(sigma->0) = 974.88300103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6926827E+01 (-0.3870336E+01)
number of electron 135.9999994 magnetization 0.4361917
augmentation part -8.0770233 magnetization 0.4265098
Broyden mixing:
rms(total) = 0.28808E+02 rms(broyden)= 0.28808E+02
rms(prec ) = 0.28895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
1.6152 1.6152 1.0450 0.8076 0.8076 0.1773 0.3551 0.3551 0.3792 0.3792
0.4393 0.3614 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2525.26795928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.01672817
PAW double counting = 2091719.91024408 -2091172.59917555
entropy T*S EENTRO = 0.00143340
eigenvalues EBANDS = -744.45197732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 967.94912782 eV
energy without entropy = 967.94769442 energy(sigma->0) = 967.94865002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4861899E+01 (-0.4793363E+01)
number of electron 135.9999992 magnetization 0.4687392
augmentation part -7.9901412 magnetization 0.3770031
Broyden mixing:
rms(total) = 0.30598E+02 rms(broyden)= 0.30598E+02
rms(prec ) = 0.30700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
1.0906 1.3421 1.3421 1.0134 1.0134 0.1773 0.3547 0.3547 0.4882 0.3866
0.3866 0.3069 0.3069 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2539.83280178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.23915650
PAW double counting = 2133004.66367092 -2132458.53374445
entropy T*S EENTRO = 0.04356713
eigenvalues EBANDS = -735.38759756
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.08722842 eV
energy without entropy = 963.04366128 energy(sigma->0) = 963.07270604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7992275E+00 (-0.3130424E+01)
number of electron 135.9999994 magnetization 0.4869147
augmentation part -7.9523404 magnetization 0.5668066
Broyden mixing:
rms(total) = 0.35967E+02 rms(broyden)= 0.35967E+02
rms(prec ) = 0.36067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
1.0906 1.3425 1.3425 1.0132 1.0132 0.1773 0.3547 0.3547 0.4882 0.3866
0.3866 0.3070 0.3070 0.2874 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2545.17862022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.99192611
PAW double counting = 2269544.37229930 -2268998.31185553
entropy T*S EENTRO = 0.01929001
eigenvalues EBANDS = -730.99447722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.28800089 eV
energy without entropy = 962.26871087 energy(sigma->0) = 962.28157088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1914075E+01 (-0.4152665E+00)
number of electron 135.9999994 magnetization 0.4718596
augmentation part -7.9744205 magnetization 0.5740773
Broyden mixing:
rms(total) = 0.37876E+02 rms(broyden)= 0.37876E+02
rms(prec ) = 0.37978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5889
1.0716 1.5219 1.1902 1.1902 0.3306 0.6349 0.5913 0.1773 0.3540 0.3540
0.4001 0.4001 0.3234 0.3234 0.3121 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2547.58412062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.79660063
PAW double counting = 2227819.21240872 -2227273.22990588
entropy T*S EENTRO = -0.00078760
eigenvalues EBANDS = -730.60035880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.37392585 eV
energy without entropy = 960.37471345 energy(sigma->0) = 960.37418838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2985095E+01 (-0.1701840E+00)
number of electron 135.9999995 magnetization 0.4859142
augmentation part -7.9419358 magnetization 0.4888058
Broyden mixing:
rms(total) = 0.36271E+02 rms(broyden)= 0.36271E+02
rms(prec ) = 0.36370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5789
1.5679 1.0995 1.1955 1.1955 0.6434 0.6434 0.3541 0.3541 0.1773 0.2942
0.2942 0.3859 0.3859 0.3413 0.3413 0.3169 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2555.17737408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.46338875
PAW double counting = 2262508.78045605 -2261962.86183790
entropy T*S EENTRO = 0.03110355
eigenvalues EBANDS = -726.29341834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.38883120 eV
energy without entropy = 957.35772764 energy(sigma->0) = 957.37846335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.4232982E-01 (-0.5219303E-01)
number of electron 135.9999995 magnetization 0.5155396
augmentation part -7.9310805 magnetization 0.4978993
Broyden mixing:
rms(total) = 0.34984E+02 rms(broyden)= 0.34984E+02
rms(prec ) = 0.35086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5761
1.1245 1.2772 1.1961 1.1961 0.8047 0.4776 0.4776 0.1773 0.3536 0.3536
0.5405 0.4227 0.4227 0.3553 0.3553 0.2881 0.2881 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2557.40900781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.34221299
PAW double counting = 2298104.62002355 -2297558.78259486
entropy T*S EENTRO = 0.03965862
eigenvalues EBANDS = -724.06799616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.43116102 eV
energy without entropy = 957.39150239 energy(sigma->0) = 957.41794148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1268210E+01 (-0.1314605E+00)
number of electron 135.9999994 magnetization 0.5096130
augmentation part -7.9493298 magnetization 0.4915040
Broyden mixing:
rms(total) = 0.34137E+02 rms(broyden)= 0.34137E+02
rms(prec ) = 0.34245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
1.1433 1.4727 1.1491 1.1491 0.6587 0.6587 0.6321 0.6321 0.1773 0.3528
0.3528 0.4562 0.4562 0.3536 0.3536 0.3353 0.3353 0.3249 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2561.46639270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.01217846
PAW double counting = 2341631.00738721 -2341085.28219767
entropy T*S EENTRO = 0.00949775
eigenvalues EBANDS = -721.46645562
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.16295116 eV
energy without entropy = 956.15345342 energy(sigma->0) = 956.15978525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5013486E+01 (-0.5495463E+00)
number of electron 135.9999997 magnetization 0.4734726
augmentation part -7.9224335 magnetization 0.7323173
Broyden mixing:
rms(total) = 0.35669E+02 rms(broyden)= 0.35669E+02
rms(prec ) = 0.35779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5685
1.1441 1.4768 1.1470 1.1470 0.6894 0.6894 0.6289 0.6289 0.1773 0.3527
0.3527 0.4429 0.4429 0.3605 0.3605 0.3348 0.3348 0.3238 0.2505 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2560.83663879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.21162625
PAW double counting = 2361785.53345726 -2361239.67574274
entropy T*S EENTRO = 0.05236699
eigenvalues EBANDS = -727.08564240
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.14946474 eV
energy without entropy = 951.09709775 energy(sigma->0) = 951.13200907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9355323E+00 (-0.1028567E+00)
number of electron 135.9999996 magnetization 0.4827178
augmentation part -7.9284404 magnetization 0.9976999
Broyden mixing:
rms(total) = 0.35820E+02 rms(broyden)= 0.35820E+02
rms(prec ) = 0.35923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5710
1.1434 1.4413 1.1899 1.1899 0.8124 0.8124 0.6152 0.6152 0.1773 0.4201
0.4201 0.3542 0.3542 0.3814 0.3814 0.3369 0.3369 0.3191 0.2498 0.2199
0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2558.82297617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.37868998
PAW double counting = 2360569.35706157 -2360023.36710030
entropy T*S EENTRO = 0.04643349
eigenvalues EBANDS = -728.12302225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.08499702 eV
energy without entropy = 952.03856353 energy(sigma->0) = 952.06951919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8177523E-01 (-0.8619912E-02)
number of electron 135.9999996 magnetization 0.5196110
augmentation part -7.9273227 magnetization 0.9761798
Broyden mixing:
rms(total) = 0.35649E+02 rms(broyden)= 0.35649E+02
rms(prec ) = 0.35753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
1.6196 1.1315 1.0970 1.0970 0.7433 0.7433 0.4702 0.6341 0.6341 0.4948
0.4948 0.1773 0.3536 0.3536 0.3709 0.3709 0.3484 0.3484 0.3069 0.2773
0.2773 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2559.30854719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.34423096
PAW double counting = 2366140.48456769 -2365594.51375432
entropy T*S EENTRO = 0.04456268
eigenvalues EBANDS = -727.73266677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.00322179 eV
energy without entropy = 951.95865911 energy(sigma->0) = 951.98836757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2595880E+01 (-0.4653492E-01)
number of electron 135.9999996 magnetization 0.6188521
augmentation part -7.9237420 magnetization 0.4100380
Broyden mixing:
rms(total) = 0.34915E+02 rms(broyden)= 0.34915E+02
rms(prec ) = 0.35018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
1.7261 1.0291 1.0291 0.9098 0.9098 1.0176 1.0176 0.5771 0.5771 0.6165
0.6165 0.1773 0.3536 0.3536 0.3651 0.3651 0.3648 0.3648 0.2888 0.2888
0.3016 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2560.04404015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.27624389
PAW double counting = 2403532.77292889 -2402986.89039096
entropy T*S EENTRO = 0.04405501
eigenvalues EBANDS = -724.38049737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.59910219 eV
energy without entropy = 954.55504718 energy(sigma->0) = 954.58441718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1466917E+01 (-0.1842333E+00)
number of electron 135.9999995 magnetization 0.8765651
augmentation part -7.9331880 magnetization 0.0240530
Broyden mixing:
rms(total) = 0.34255E+02 rms(broyden)= 0.34255E+02
rms(prec ) = 0.34355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
1.7494 1.1132 1.1132 1.1476 1.1476 1.0565 1.0565 0.5627 0.5627 0.6001
0.6001 0.1773 0.3536 0.3536 0.4027 0.4027 0.3456 0.3456 0.3557 0.3557
0.3183 0.2885 0.2885 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2558.20970298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.29972716
PAW double counting = 2433892.95921606 -2433347.03360427
entropy T*S EENTRO = 0.05383186
eigenvalues EBANDS = -724.77728532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.06601884 eV
energy without entropy = 956.01218698 energy(sigma->0) = 956.04807489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2311148E+00 (-0.7588704E+00)
number of electron 135.9999995 magnetization 0.9984976
augmentation part -7.9313543 magnetization -0.1893334
Broyden mixing:
rms(total) = 0.32308E+02 rms(broyden)= 0.32308E+02
rms(prec ) = 0.32412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
1.7579 1.2800 1.2800 1.1430 1.1430 1.0461 1.0461 0.5574 0.5574 0.6039
0.6039 0.1773 0.3536 0.3536 0.4162 0.4162 0.3625 0.3625 0.3737 0.3737
0.2968 0.2968 0.2672 0.2754 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2561.81000582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.40114100
PAW double counting = 2552917.92171971 -2552372.02196791
entropy T*S EENTRO = 0.02001986
eigenvalues EBANDS = -721.78478189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.29713361 eV
energy without entropy = 956.27711375 energy(sigma->0) = 956.29046033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9061212E+00 (-0.1835601E+00)
number of electron 135.9999995 magnetization 1.1252951
augmentation part -7.9367836 magnetization -0.2214861
Broyden mixing:
rms(total) = 0.30341E+02 rms(broyden)= 0.30341E+02
rms(prec ) = 0.30447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
1.7711 1.3474 1.3474 1.1629 1.1629 1.0548 1.0548 0.5658 0.5658 0.6003
0.6003 0.1773 0.3536 0.3536 0.4594 0.4594 0.3583 0.3583 0.3804 0.3804
0.3040 0.3040 0.3002 0.3002 0.2713 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2563.44041762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.37957549
PAW double counting = 2660640.96746290 -2660094.96980206
entropy T*S EENTRO = -0.01343070
eigenvalues EBANDS = -721.14651529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.39101240 eV
energy without entropy = 955.40444310 energy(sigma->0) = 955.39548930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2826841E+01 (-0.5329141E+00)
number of electron 135.9999995 magnetization 1.0174589
augmentation part -7.9499326 magnetization -0.4611568
Broyden mixing:
rms(total) = 0.30315E+02 rms(broyden)= 0.30315E+02
rms(prec ) = 0.30424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
1.7722 1.2839 1.2839 1.1405 1.1405 1.0549 1.0549 0.5701 0.5701 0.6044
0.6044 0.4624 0.4624 0.3536 0.3536 0.1773 0.3571 0.3571 0.3848 0.3848
0.3110 0.3110 0.3023 0.3023 0.2711 0.2852 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2564.23473683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.54833493
PAW double counting = 2693146.12039073 -2692600.13964854
entropy T*S EENTRO = -0.03098619
eigenvalues EBANDS = -719.32212151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.21785339 eV
energy without entropy = 958.24883958 energy(sigma->0) = 958.22818212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1092504E+01 (-0.1199903E+00)
number of electron 135.9999995 magnetization 1.2674048
augmentation part -7.9524799 magnetization 0.1375943
Broyden mixing:
rms(total) = 0.31570E+02 rms(broyden)= 0.31570E+02
rms(prec ) = 0.31682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6450
1.8998 1.2109 1.2109 1.3987 1.3987 1.0762 1.0762 0.5580 0.5588 0.5588
0.1773 0.5457 0.5457 0.6001 0.6001 0.3536 0.3536 0.4693 0.4693 0.3560
0.3560 0.3784 0.3784 0.3193 0.3193 0.3096 0.3096 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2562.04536532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.87640149
PAW double counting = 2635446.44517012 -2634900.46969382
entropy T*S EENTRO = -0.00792314
eigenvalues EBANDS = -722.29372747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.12534953 eV
energy without entropy = 957.13327267 energy(sigma->0) = 957.12799058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2841451E+01 (-0.8432058E+00)
number of electron 135.9999995 magnetization 1.3840955
augmentation part -7.9193478 magnetization -0.1488324
Broyden mixing:
rms(total) = 0.30989E+02 rms(broyden)= 0.30989E+02
rms(prec ) = 0.31118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
1.8890 1.4358 1.4358 1.2258 1.2258 1.0736 1.0736 0.5798 0.5645 0.5645
0.5848 0.5848 0.1773 0.5964 0.5964 0.3536 0.3536 0.4725 0.4725 0.3561
0.3561 0.3803 0.3803 0.3190 0.3190 0.3082 0.3082 0.2716 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2577.04460523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.71566617
PAW double counting = 2774944.07769811 -2774398.38832040
entropy T*S EENTRO = 0.00617117
eigenvalues EBANDS = -710.02466997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.28389817 eV
energy without entropy = 954.27772700 energy(sigma->0) = 954.28184112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.4133654E+00 (-0.1570704E+00)
number of electron 135.9999995 magnetization 1.3494499
augmentation part -7.9248494 magnetization -0.5814762
Broyden mixing:
rms(total) = 0.31092E+02 rms(broyden)= 0.31092E+02
rms(prec ) = 0.31220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
1.8156 1.2249 1.2249 1.3871 1.3871 1.1119 1.1119 0.6008 0.5732 0.5732
0.6124 0.6124 0.1773 0.5869 0.5869 0.3536 0.3536 0.4803 0.4803 0.3562
0.3562 0.3781 0.3781 0.3199 0.3199 0.3092 0.3092 0.2717 0.2316 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2580.42501332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.93565960
PAW double counting = 2841010.30854409 -2840464.64664721
entropy T*S EENTRO = -0.00222640
eigenvalues EBANDS = -706.97502464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.69726357 eV
energy without entropy = 954.69948997 energy(sigma->0) = 954.69800570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9066628E+00 (-0.4415537E-01)
number of electron 135.9999995 magnetization 1.2159518
augmentation part -7.9273255 magnetization -0.9846132
Broyden mixing:
rms(total) = 0.31411E+02 rms(broyden)= 0.31411E+02
rms(prec ) = 0.31538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.6558 1.4240 1.4240 1.1749 1.1749 1.1490 1.1490 0.6721 0.6721 0.7370
0.7370 0.5749 0.5749 0.1773 0.5741 0.5741 0.3536 0.3536 0.4681 0.4681
0.3571 0.3571 0.3651 0.3651 0.3633 0.3633 0.3177 0.3177 0.3180 0.3180
0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2579.82438785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.34770564
PAW double counting = 2831526.02796350 -2830980.36171496
entropy T*S EENTRO = 0.00182953
eigenvalues EBANDS = -708.07867447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.79060077 eV
energy without entropy = 953.78877124 energy(sigma->0) = 953.78999092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1733688E+01 (-0.6962838E+00)
number of electron 135.9999995 magnetization 1.2248905
augmentation part -7.9207327 magnetization -0.0407208
Broyden mixing:
rms(total) = 0.30930E+02 rms(broyden)= 0.30930E+02
rms(prec ) = 0.31053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
1.6698 1.3804 1.3804 1.1729 1.1729 1.1428 1.1428 0.6031 0.6031 0.5731
0.5731 0.6965 0.6965 0.1773 0.5831 0.5831 0.3536 0.3536 0.4664 0.4664
0.3570 0.3570 0.3735 0.3735 0.3608 0.3608 0.3184 0.3184 0.3190 0.3190
0.2715 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2578.27203128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.32793299
PAW double counting = 2833190.95424405 -2832645.22690105
entropy T*S EENTRO = 0.03808763
eigenvalues EBANDS = -710.48184402
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.05691299 eV
energy without entropy = 952.01882536 energy(sigma->0) = 952.04421712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2391180E+00 (-0.7676392E-01)
number of electron 135.9999995 magnetization 1.3072656
augmentation part -7.9242292 magnetization 0.0349182
Broyden mixing:
rms(total) = 0.30577E+02 rms(broyden)= 0.30577E+02
rms(prec ) = 0.30701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.6747 1.3790 1.3790 1.1736 1.1736 1.1414 1.1414 0.5856 0.5856 0.5729
0.5729 0.6957 0.6957 0.1773 0.5831 0.5831 0.3536 0.3536 0.4669 0.4669
0.3570 0.3570 0.3733 0.3733 0.3605 0.3605 0.3184 0.3184 0.3191 0.3191
0.2715 0.2688 0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2579.51711702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.93062928
PAW double counting = 2857126.71103380 -2856580.99664419
entropy T*S EENTRO = 0.04012688
eigenvalues EBANDS = -709.38402990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.29603095 eV
energy without entropy = 952.25590408 energy(sigma->0) = 952.28265533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1191193E+01 (-0.1524184E+00)
number of electron 135.9999995 magnetization 1.5183728
augmentation part -7.9269238 magnetization 0.0872338
Broyden mixing:
rms(total) = 0.30619E+02 rms(broyden)= 0.30619E+02
rms(prec ) = 0.30742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
1.6587 1.3743 1.3743 1.1894 1.1894 1.1504 1.1504 0.7845 0.7845 0.6589
0.7171 0.7171 0.5739 0.5739 0.1773 0.5757 0.5757 0.3536 0.3536 0.4723
0.4723 0.3572 0.3572 0.3814 0.3814 0.3615 0.3615 0.3182 0.3182 0.3179
0.3179 0.2715 0.2223 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2579.96202859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.37871336
PAW double counting = 2865359.99536191 -2864814.27688551
entropy T*S EENTRO = 0.03581496
eigenvalues EBANDS = -708.29961575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.48722432 eV
energy without entropy = 953.45140936 energy(sigma->0) = 953.47528600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3113836E+01 (-0.7832774E+00)
number of electron 135.9999995 magnetization 1.8749662
augmentation part -7.9268036 magnetization -0.5509285
Broyden mixing:
rms(total) = 0.30791E+02 rms(broyden)= 0.30791E+02
rms(prec ) = 0.30914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.5898 1.4064 1.4064 1.2821 1.2821 1.2470 1.2470 1.1918 1.1918 0.7221
0.8725 0.8725 0.5758 0.5758 0.1773 0.3536 0.3536 0.5618 0.5618 0.5020
0.5020 0.4285 0.4285 0.3562 0.3562 0.3373 0.3373 0.3632 0.3632 0.3175
0.3175 0.3234 0.3234 0.2734 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2579.54382293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.35605400
PAW double counting = 2843783.95068236 -2843238.17606660
entropy T*S EENTRO = 0.02791506
eigenvalues EBANDS = -706.67488396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.60106059 eV
energy without entropy = 956.57314552 energy(sigma->0) = 956.59175557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8497941E+01 (-0.4278914E+01)
number of electron 135.9999995 magnetization 2.0014453
augmentation part -7.9453812 magnetization -0.7029288
Broyden mixing:
rms(total) = 0.29083E+02 rms(broyden)= 0.29083E+02
rms(prec ) = 0.29198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
1.5922 1.4060 1.4060 1.2870 1.2870 1.2501 1.2501 1.1896 1.1896 0.7227
0.8745 0.8745 0.5759 0.5759 0.1773 0.5626 0.5626 0.3536 0.3536 0.5015
0.5015 0.4268 0.4268 0.3562 0.3562 0.3395 0.3395 0.3628 0.3628 0.3173
0.3173 0.3231 0.3231 0.2724 0.2626 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2577.60305356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.81056820
PAW double counting = 2820876.32998684 -2820330.37261015
entropy T*S EENTRO = -0.00810085
eigenvalues EBANDS = -702.80994286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 965.09900187 eV
energy without entropy = 965.10710272 energy(sigma->0) = 965.10170216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5058930E+01 (-0.9778730E+00)
number of electron 135.9999995 magnetization 1.9984478
augmentation part -7.9433077 magnetization -0.5842222
Broyden mixing:
rms(total) = 0.28216E+02 rms(broyden)= 0.28216E+02
rms(prec ) = 0.28339E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
1.6697 1.4068 1.4068 1.2682 1.2682 1.2782 1.2300 1.1249 1.1249 0.7235
0.9094 0.9094 0.5759 0.5759 0.1773 0.5720 0.5720 0.5041 0.5041 0.3536
0.3536 0.4190 0.4190 0.3562 0.3562 0.3404 0.3404 0.3623 0.3623 0.3192
0.3192 0.3253 0.3253 0.2726 0.2627 0.1848 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2579.88851281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.13386557
PAW double counting = 2830193.12893854 -2829647.19898106
entropy T*S EENTRO = -0.02626212
eigenvalues EBANDS = -699.09667575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 970.15793188 eV
energy without entropy = 970.18419401 energy(sigma->0) = 970.16668592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2432800E+01 (-0.1097757E+00)
number of electron 135.9999995 magnetization 1.7975532
augmentation part -7.9355112 magnetization -0.7412562
Broyden mixing:
rms(total) = 0.27754E+02 rms(broyden)= 0.27754E+02
rms(prec ) = 0.27878E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
1.7535 1.3824 1.3824 1.3161 1.2008 1.2208 1.2208 0.7282 1.0021 1.0021
1.0028 1.0028 0.5753 0.5753 0.4857 0.4857 0.1773 0.5648 0.5648 0.5300
0.5300 0.3536 0.3536 0.4305 0.4305 0.3564 0.3564 0.3624 0.3624 0.3771
0.3771 0.3136 0.3136 0.3169 0.3169 0.2709 0.2965 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2583.68588365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.00404915
PAW double counting = 2887503.06519053 -2886957.20452336
entropy T*S EENTRO = -0.03928019
eigenvalues EBANDS = -696.77961340
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 967.72513143 eV
energy without entropy = 967.76441162 energy(sigma->0) = 967.73822483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6075547E+01 (-0.1978050E+00)
number of electron 135.9999996 magnetization 1.4718432
augmentation part -7.9404863 magnetization -0.5579814
Broyden mixing:
rms(total) = 0.27631E+02 rms(broyden)= 0.27631E+02
rms(prec ) = 0.27756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
1.7559 1.3676 1.1715 1.2067 1.2067 1.2975 1.2975 1.1162 1.1162 0.7335
0.7418 0.7418 0.8985 0.8985 0.5754 0.5754 0.1773 0.5869 0.5869 0.3536
0.3536 0.5004 0.5004 0.4690 0.4690 0.3564 0.3564 0.4196 0.4196 0.3722
0.3722 0.3252 0.3252 0.3250 0.3250 0.3253 0.3253 0.2703 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2588.22049111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.13136825
PAW double counting = 2909121.26978332 -2908575.42679910
entropy T*S EENTRO = -0.03209357
eigenvalues EBANDS = -696.18273786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.64958409 eV
energy without entropy = 961.68167766 energy(sigma->0) = 961.66028195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1026282E+02 (-0.6944732E+00)
number of electron 135.9999995 magnetization 1.4228284
augmentation part -7.9174434 magnetization -0.2722581
Broyden mixing:
rms(total) = 0.27378E+02 rms(broyden)= 0.27378E+02
rms(prec ) = 0.27504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.8120 1.4039 1.2912 1.2912 1.1639 1.2259 1.2259 1.0984 1.0984 0.7351
0.8290 0.8290 0.9005 0.9005 0.5760 0.5760 0.1773 0.5865 0.5865 0.3536
0.3536 0.5278 0.5278 0.4970 0.4970 0.3564 0.3564 0.3997 0.3997 0.3908
0.3908 0.3349 0.3349 0.3213 0.3213 0.3202 0.3202 0.2706 0.2954 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2596.22191929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.92546821
PAW double counting = 2950423.99540786 -2949878.20089692
entropy T*S EENTRO = -0.02325108
eigenvalues EBANDS = -695.61040211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.38676091 eV
energy without entropy = 951.41001199 energy(sigma->0) = 951.39451127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1142951E+01 (-0.2108828E+00)
number of electron 135.9999995 magnetization 1.4406223
augmentation part -7.9098204 magnetization 0.0154556
Broyden mixing:
rms(total) = 0.27562E+02 rms(broyden)= 0.27562E+02
rms(prec ) = 0.27691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.8053 1.3712 1.2315 1.2315 1.1713 1.2739 1.2739 1.1110 1.1110 0.7334
0.7517 0.7517 0.9171 0.9171 0.5755 0.5755 0.6040 0.6040 0.1773 0.3480
0.3536 0.3536 0.5225 0.5225 0.4995 0.4995 0.3564 0.3564 0.4025 0.4025
0.3932 0.3932 0.3301 0.3301 0.3258 0.3258 0.3249 0.3249 0.2705 0.2963
0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2600.52632749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.48478807
PAW double counting = 2963599.16285212 -2963053.34623932
entropy T*S EENTRO = -0.01699734
eigenvalues EBANDS = -693.91798058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.24380997 eV
energy without entropy = 950.26080731 energy(sigma->0) = 950.24947575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1448951E+00 (-0.2579363E-01)
number of electron 135.9999995 magnetization 1.3872173
augmentation part -7.9099985 magnetization -0.1375588
Broyden mixing:
rms(total) = 0.27680E+02 rms(broyden)= 0.27680E+02
rms(prec ) = 0.27810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
1.7644 1.4065 1.2581 1.2581 1.1636 1.2425 1.2425 0.7350 1.0306 1.0306
1.0064 1.0064 0.7909 0.7909 0.5756 0.5756 0.1773 0.6086 0.6086 0.3830
0.3830 0.3536 0.3536 0.5003 0.5003 0.5247 0.5247 0.3564 0.3564 0.4067
0.4067 0.3890 0.3890 0.3255 0.3255 0.3304 0.3304 0.3288 0.3288 0.3045
0.2704 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2600.44355171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.61382520
PAW double counting = 2964943.65118169 -2964397.85819289
entropy T*S EENTRO = -0.01793300
eigenvalues EBANDS = -693.70226446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.38870509 eV
energy without entropy = 950.40663809 energy(sigma->0) = 950.39468276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2116244E+01 (-0.1541620E+00)
number of electron 135.9999995 magnetization 1.3273185
augmentation part -7.8943600 magnetization 0.1435424
Broyden mixing:
rms(total) = 0.27741E+02 rms(broyden)= 0.27741E+02
rms(prec ) = 0.27871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.4337 1.6784 1.2956 1.2956 1.1608 1.2408 1.2408 0.7355 1.0385 1.0385
1.0123 1.0123 0.8015 0.8015 0.5751 0.5751 0.5589 0.5589 0.1773 0.6190
0.6190 0.3536 0.3536 0.5362 0.5362 0.4992 0.4992 0.3564 0.3564 0.4066
0.4066 0.3923 0.3923 0.3268 0.3268 0.3317 0.3317 0.3278 0.3278 0.2705
0.3008 0.2929 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2603.68008181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.07119115
PAW double counting = 2975323.37202325 -2974777.58552881
entropy T*S EENTRO = -0.00875996
eigenvalues EBANDS = -693.12729094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.27246124 eV
energy without entropy = 948.28122121 energy(sigma->0) = 948.27538123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1275568E+00 (-0.1974856E+00)
number of electron 135.9999994 magnetization 1.4362833
augmentation part -7.8846089 magnetization 0.3610230
Broyden mixing:
rms(total) = 0.27616E+02 rms(broyden)= 0.27616E+02
rms(prec ) = 0.27748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
1.7247 1.3902 1.2360 1.2360 1.1675 1.2700 1.2700 1.0415 1.0415 1.0033
1.0033 0.7323 0.7861 0.7861 0.6123 0.5757 0.5757 0.5210 0.5210 0.1773
0.6062 0.6062 0.3536 0.3536 0.5495 0.5495 0.4958 0.4958 0.3564 0.3564
0.4066 0.4066 0.3945 0.3945 0.3397 0.3397 0.3240 0.3240 0.3285 0.3285
0.2707 0.2979 0.2979 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2605.24815933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.18526391
PAW double counting = 2980905.87798909 -2980360.02854477
entropy T*S EENTRO = -0.01224151
eigenvalues EBANDS = -692.63216582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.14490440 eV
energy without entropy = 948.15714591 energy(sigma->0) = 948.14898490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.5597342E+00 (-0.2335651E+00)
number of electron 135.9999995 magnetization 1.1763003
augmentation part -7.8917387 magnetization -0.0915556
Broyden mixing:
rms(total) = 0.27551E+02 rms(broyden)= 0.27551E+02
rms(prec ) = 0.27683E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.2121 1.1681 1.3848 1.1607 1.1607 0.9609 0.9609 0.8595 0.8595 1.0054
1.0054 0.5268 0.5268 0.2583 0.2583 0.6716 0.6716 0.6047 0.6047 0.4844
0.4844 0.5444 0.5444 0.4416 0.4416 0.4096 0.4096 0.3106 0.3106 0.1544
0.3452 0.3452 0.3690 0.3690 0.2523 0.2721 0.2721 0.3407 0.3407 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2603.22276218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.79098446
PAW double counting = 2988272.73105206 -2987726.94205751
entropy T*S EENTRO = -0.01767861
eigenvalues EBANDS = -693.54568977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.58517019 eV
energy without entropy = 947.60284880 energy(sigma->0) = 947.59106306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1131695E+02 (-0.1671963E+02)
number of electron 135.9999994 magnetization 1.8707867
augmentation part -7.8351350 magnetization 0.9840489
Broyden mixing:
rms(total) = 0.27297E+02 rms(broyden)= 0.27297E+02
rms(prec ) = 0.27443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.1904 1.3540 1.2789 1.2789 1.4093 1.1122 1.1122 0.8234 0.8234 0.4977
0.9444 0.9444 0.8080 0.8080 0.5966 0.5966 0.4972 0.4972 0.1367 0.5414
0.5414 0.3274 0.3274 0.5159 0.5159 0.4056 0.4056 0.4262 0.4262 0.3656
0.3656 0.2017 0.3992 0.3992 0.2578 0.2578 0.3446 0.3446 0.2878 0.2878
0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2593.98092196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.36832964
PAW double counting = 3252766.47662662 -3252219.64235649
entropy T*S EENTRO = 0.02581715
eigenvalues EBANDS = -705.98200426
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.90212208 eV
energy without entropy = 958.87630493 energy(sigma->0) = 958.89351636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4751856E+02 (-0.8279440E+01)
number of electron 135.9999993 magnetization 1.9975867
augmentation part -7.9336240 magnetization -0.5351036
Broyden mixing:
rms(total) = 0.28599E+02 rms(broyden)= 0.28599E+02
rms(prec ) = 0.28704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
2.1840 1.3699 1.3699 1.3350 1.4037 1.1211 1.1211 0.7385 0.7385 0.4894
0.9408 0.9408 0.8458 0.8458 0.5995 0.5995 0.1526 0.5176 0.5176 0.5378
0.5378 0.5137 0.5137 0.3269 0.3269 0.4470 0.4470 0.1242 0.4055 0.4055
0.3750 0.3750 0.2189 0.2189 0.3899 0.3899 0.2230 0.3477 0.3477 0.2739
0.2739 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2565.72108536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.43688233
PAW double counting = 3168896.32762813 -3168349.61450530
entropy T*S EENTRO = -0.01854936
eigenvalues EBANDS = -709.48921597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.42068046 eV
energy without entropy = 1006.43922983 energy(sigma->0) = 1006.42686359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9407517E+01 (-0.1965076E+01)
number of electron 135.9999995 magnetization 2.0044489
augmentation part -7.9093921 magnetization -1.5176357
Broyden mixing:
rms(total) = 0.30723E+02 rms(broyden)= 0.30723E+02
rms(prec ) = 0.30814E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
2.1914 1.3752 1.3752 1.3365 1.4080 1.1206 1.1206 0.7511 0.7511 0.9391
0.9391 0.4820 0.8470 0.8470 0.5987 0.5987 0.1726 0.5094 0.5094 0.5449
0.5449 0.5101 0.5101 0.3296 0.3296 0.0884 0.0884 0.4381 0.4381 0.4147
0.4147 0.3720 0.3720 0.2140 0.2140 0.3924 0.3924 0.2111 0.3465 0.3465
0.3352 0.2757 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2558.79332741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.91758507
PAW double counting = 3117691.45457015 -3117144.98425708
entropy T*S EENTRO = -0.04080259
eigenvalues EBANDS = -713.26369089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1015.82819777 eV
energy without entropy = 1015.86900035 energy(sigma->0) = 1015.84179863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.3933615E+00 (-0.1882772E+00)
number of electron 135.9999996 magnetization 2.0006225
augmentation part -7.9053312 magnetization -1.5861348
Broyden mixing:
rms(total) = 0.31161E+02 rms(broyden)= 0.31161E+02
rms(prec ) = 0.31250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.2307 1.3943 1.3338 1.3338 1.4547 1.1226 1.1226 0.7551 0.7551 0.5387
0.9407 0.9407 0.8420 0.8420 0.5926 0.5926 0.1626 0.5091 0.5091 0.0605
0.5422 0.5422 0.2068 0.2068 0.3447 0.3447 0.5051 0.5051 0.4472 0.4472
0.3936 0.3936 0.3714 0.3714 0.3918 0.3918 0.2094 0.2552 0.2552 0.3476
0.3476 0.2749 0.2969 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2558.88746432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.26077270
PAW double counting = 3111437.05539658 -3110890.61811590
entropy T*S EENTRO = -0.03812910
eigenvalues EBANDS = -713.40264597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1016.22155926 eV
energy without entropy = 1016.25968836 energy(sigma->0) = 1016.23426896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2811593E+01 (-0.8017392E+00)
number of electron 135.9999993 magnetization 1.5970304
augmentation part -7.9389884 magnetization -1.3399041
Broyden mixing:
rms(total) = 0.31009E+02 rms(broyden)= 0.31009E+02
rms(prec ) = 0.31103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.6509 2.4109 1.2023 1.2023 1.6853 0.9805 1.0684 1.0684 0.7980 0.7980
0.8501 0.8501 0.3108 0.3827 0.3827 0.2366 0.2366 0.5287 0.5287 0.0807
0.5348 0.5348 0.4632 0.4632 0.2115 0.2115 0.2799 0.2799 0.4356 0.4356
0.3404 0.3404 0.2307 0.2307 0.3786 0.3786 0.2207 0.2635 0.2635 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2563.18821725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.45190978
PAW double counting = 3118704.35081762 -3118157.73794040
entropy T*S EENTRO = -0.03133990
eigenvalues EBANDS = -709.90473493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1013.40996603 eV
energy without entropy = 1013.44130593 energy(sigma->0) = 1013.42041266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1211264E+05 (-0.1020083E+05)
number of electron 135.9999955 magnetization 1.5921391
augmentation part -9.0122991 magnetization 16.1924316
Broyden mixing:
rms(total) = 0.89041E+03 rms(broyden)= 0.89041E+03
rms(prec ) = 0.89041E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.6509 2.4112 1.2034 1.2034 1.6881 0.9814 1.0683 1.0683 0.7991 0.7991
0.8485 0.8485 0.3137 0.3812 0.3812 0.2378 0.2378 0.5276 0.5276 0.0835
0.5357 0.5357 0.4634 0.4634 0.0001 0.2147 0.2147 0.2807 0.2807 0.4331
0.4331 0.3412 0.3412 0.2351 0.2351 0.3810 0.3810 0.2138 0.2628 0.2628
0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2512.67235957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -118.14573469
PAW double counting = 2989952.01700037 -2990490.44616105
entropy T*S EENTRO = 0.00854146
eigenvalues EBANDS = -11891.36914859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11099.23457142 eV
energy without entropy = -11099.24311287 energy(sigma->0) = -11099.23741857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1230509E+05 (-0.4800660E+03)
number of electron 135.9999997 magnetization -5.9627943
augmentation part -7.3381729 magnetization 6.9575437
Broyden mixing:
rms(total) = 0.33291E+02 rms(broyden)= 0.33285E+02
rms(prec ) = 0.33378E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
2.7227 2.2938 1.1960 1.1960 1.7016 0.9431 1.0762 1.0762 0.7806 0.7806
0.8410 0.8410 0.4699 0.4699 0.2436 0.5388 0.5388 0.2305 0.2305 0.0918
0.5484 0.5484 0.0003 0.2263 0.2263 0.3987 0.3987 0.4946 0.0900 0.2906
0.2906 0.3394 0.3394 0.2575 0.2575 0.4036 0.3723 0.3723 0.1927 0.2756
0.2756 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2512.40853838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -99.54391927
PAW double counting = 2989177.99760319 -2988621.86352531
entropy T*S EENTRO = -0.03316925
eigenvalues EBANDS = -699.66501292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1205.85672873 eV
energy without entropy = 1205.88989797 energy(sigma->0) = 1205.86778514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1619749E+03 (-0.1101459E+03)
number of electron 135.9999974 magnetization -5.9633001
augmentation part -8.7635851 magnetization -2.7163357
Broyden mixing:
rms(total) = 0.11653E+03 rms(broyden)= 0.11653E+03
rms(prec ) = 0.11661E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
2.7243 2.2920 1.6987 1.1927 1.1927 0.9443 1.0773 1.0773 0.7811 0.7811
0.8417 0.8417 0.4690 0.4690 0.2385 0.5372 0.5372 0.2293 0.2293 0.5516
0.5516 0.0932 0.2243 0.2243 0.0148 0.0003 0.4013 0.4013 0.4898 0.0681
0.2867 0.2867 0.3393 0.3393 0.4037 0.3770 0.3770 0.2575 0.2575 0.1938
0.2736 0.2736 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2434.30371123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.87140706
PAW double counting = 3046760.60525132 -3046229.06092335
entropy T*S EENTRO = -0.02326296
eigenvalues EBANDS = -886.63044771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1367.83160380 eV
energy without entropy = 1367.85486676 energy(sigma->0) = 1367.83935812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.6625151E+01 (-0.2328910E+02)
number of electron 135.9999978 magnetization -5.9675218
augmentation part -8.7976307 magnetization -7.6382714
Broyden mixing:
rms(total) = 0.10543E+03 rms(broyden)= 0.10543E+03
rms(prec ) = 0.10551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5728
2.7288 2.2957 1.7065 1.2093 1.2093 0.9428 1.0822 1.0822 0.7770 0.7770
0.8476 0.8476 0.4612 0.4612 0.2385 0.5374 0.5374 0.2322 0.2322 0.5537
0.5537 0.0939 0.4906 0.4028 0.4028 0.2198 0.2198 0.0105 0.0034 0.0003
0.0706 0.2869 0.2869 0.3375 0.3375 0.3999 0.3768 0.3768 0.2611 0.2611
0.1935 0.2728 0.2728 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2433.95968074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.09688163
PAW double counting = 3047646.98420888 -3047110.38999739
entropy T*S EENTRO = -0.00935805
eigenvalues EBANDS = -885.63859018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1374.45675481 eV
energy without entropy = 1374.46611286 energy(sigma->0) = 1374.45987416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2805335E+02 (-0.4854186E+01)
number of electron 135.9999977 magnetization -5.9414585
augmentation part -9.1965662 magnetization -6.2069083
Broyden mixing:
rms(total) = 0.14757E+03 rms(broyden)= 0.14757E+03
rms(prec ) = 0.14764E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5421
2.4564 2.4564 1.7472 0.9976 0.9976 0.7688 0.7022 0.7451 0.7451 0.8213
0.8213 0.3924 0.3924 0.5274 0.5274 0.5476 0.5476 0.3123 0.3123 0.5111
0.5111 0.3922 0.3922 0.3859 0.3859 0.3635 0.2833 0.2833 0.2007 0.2007
0.2274 0.2274 0.2237 0.0786 0.0786 0.0756 0.0330 0.0079 0.0001 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 181.28550296
-Hartree energ DENC = -2433.66359751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.63742155
PAW double counting = 3047863.12237215 -3047332.37163877
entropy T*S EENTRO = 0.00332587
eigenvalues EBANDS = -910.69777165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1346.40340229 eV
energy without entropy = 1346.40007643 energy(sigma->0) = 1346.40229367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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