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 2024.09.01 12:35:46
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 0.772 0.220 0.341-
2 0.901 0.716 0.494- 5 0.97
3 0.292 0.349 0.470- 19 0.67 29 2.17
4 0.030 0.057 0.402- 20 2.28
5 0.876 0.741 0.570- 2 0.97 9 2.14
6 0.818 0.980 0.170- 24 1.76 23 2.26
7 0.021 0.007 0.963- 28 1.92 13 2.30
8 0.257 0.912 0.153- 12 1.92 21 2.09 16 2.57
9 0.867 0.846 0.620- 15 1.85 5 2.14 31 2.25 14 2.35
10 0.123 0.712 0.030- 22 2.43
11 0.693 0.488 0.312- 27 2.29
12 0.277 0.899 0.978- 8 1.92 26 2.60
13 0.792 0.962 0.851- 28 1.47 7 2.30 23 2.32 14 2.46 24 2.57
14 0.793 0.962 0.624- 31 0.62 15 1.12 9 2.35 13 2.46
15 0.897 0.935 0.570- 31 0.93 14 1.12 9 1.85
16 0.199 0.799 0.263- 32 2.36 8 2.57
17 0.228 0.463 0.887-
18 0.324 0.621 0.454-
19 0.318 0.381 0.476- 3 0.67
20 0.736 0.041 0.399- 4 2.28 31 2.57
21 0.418 0.946 0.295- 8 2.09
22 0.397 0.775 0.035- 10 2.43 26 2.50 32 2.55
23 0.643 0.013 0.013- 24 1.73 6 2.26 13 2.32
24 0.685 0.932 0.069- 26 1.61 23 1.73 6 1.76 28 2.10 13 2.57
25 0.483 0.767 0.700-
26 0.608 0.869 0.993- 34 0.99 24 1.61 28 2.49 22 2.50 12 2.60
27 0.931 0.524 0.202- 11 2.29
28 0.892 0.924 0.943- 13 1.47 7 1.92 24 2.10 26 2.49
29 0.335 0.263 0.350- 3 2.17 30 2.36
30 0.424 0.179 0.207- 29 2.36
31 0.784 0.952 0.570- 14 0.62 15 0.93 9 2.25 20 2.57
32 0.505 0.784 0.257- 16 2.36 22 2.55
33 0.921 0.204 0.910-
34 0.582 0.906 0.933- 26 0.99
35 0.271 0.274 0.046-
-----------------------------------------------------------------------------
| |
| 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)
0.772096760 0.220327300 0.341031140
0.901170720 0.716245190 0.494412680
0.291706800 0.349250140 0.470045270
0.029590120 0.056728970 0.401614330
0.876265270 0.740717970 0.570092060
0.818390780 0.979858660 0.169648100
0.020731990 0.006764010 0.962535480
0.256921600 0.912148370 0.152768500
0.866976660 0.845808040 0.620393380
0.122795470 0.712072940 0.030057730
0.692861620 0.487739070 0.311530650
0.277315500 0.898678910 0.978040740
0.792443360 0.962116960 0.850603150
0.792679960 0.961611550 0.624045090
0.896635300 0.934745270 0.569619980
0.199020180 0.798951700 0.263343130
0.227859120 0.462583160 0.887324750
0.324226160 0.621038430 0.453596400
0.318080930 0.381374590 0.476150820
0.735640840 0.040508130 0.398652290
0.418483610 0.946230160 0.295068310
0.396592960 0.774575320 0.035054380
0.643395960 0.013189850 0.012765890
0.685145940 0.932430290 0.068892230
0.482627840 0.766683690 0.699692850
0.607580910 0.868869470 0.992972700
0.930554070 0.524052430 0.202082280
0.892288830 0.923647050 0.942950130
0.335407520 0.262500130 0.350116280
0.424304410 0.179162720 0.207078940
0.784123000 0.952221980 0.570134860
0.504522380 0.783821640 0.257307150
0.921107970 0.204325010 0.909656600
0.582044290 0.905889700 0.933452050
0.270557080 0.274301920 0.045658170
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)
0.77209676 0.22032730 0.34103114
0.90117072 0.71624519 0.49441268
0.29170680 0.34925014 0.47004527
0.02959012 0.05672897 0.40161433
0.87626527 0.74071797 0.57009206
0.81839078 0.97985866 0.16964810
0.02073199 0.00676401 0.96253548
0.25692160 0.91214837 0.15276850
0.86697666 0.84580804 0.62039338
0.12279547 0.71207294 0.03005773
0.69286162 0.48773907 0.31153065
0.27731550 0.89867891 0.97804074
0.79244336 0.96211696 0.85060315
0.79267996 0.96161155 0.62404509
0.89663530 0.93474527 0.56961998
0.19902018 0.79895170 0.26334313
0.22785912 0.46258316 0.88732475
0.32422616 0.62103843 0.45359640
0.31808093 0.38137459 0.47615082
0.73564084 0.04050813 0.39865229
0.41848361 0.94623016 0.29506831
0.39659296 0.77457532 0.03505438
0.64339596 0.01318985 0.01276589
0.68514594 0.93243029 0.06889223
0.48262784 0.76668369 0.69969285
0.60758091 0.86886947 0.99297270
0.93055407 0.52405243 0.20208228
0.89228883 0.92364705 0.94295013
0.33540752 0.26250013 0.35011628
0.42430441 0.17916272 0.20707894
0.78412300 0.95222198 0.57013486
0.50452238 0.78382164 0.25730715
0.92110797 0.20432501 0.90965660
0.58204429 0.90588970 0.93345205
0.27055708 0.27430192 0.04565817
position of ions in cartesian coordinates (Angst):
5.91665468 4.33231773 3.69584313
6.90576134 14.08360080 5.35807876
2.23537838 6.86734043 5.09400280
0.22675205 1.11546741 4.35239891
6.71490839 14.56481152 6.17823588
6.27141039 19.26705882 1.83852057
0.15887131 0.13300141 10.43124726
1.96881591 17.93566461 1.65559195
6.64372884 16.63120807 6.72336436
0.94099397 14.00156143 0.32574344
5.30946788 9.59046211 3.37613865
2.12509641 17.67081328 10.59928179
6.07257271 18.91820200 9.21820749
6.07438580 18.90826407 6.76293889
6.87100597 18.37998972 6.17311982
1.52511154 15.70986717 2.85391797
1.74610722 9.09581893 9.61616902
2.48457749 12.21154075 4.91574212
2.43748597 7.49900670 5.16017024
5.63728932 0.79651541 4.32029852
3.20688175 18.60581826 3.19773199
3.03913151 15.23055197 0.37989343
4.93040758 0.25935334 0.13834727
5.25034185 18.33447004 0.74660301
3.69842540 15.07537806 7.58275334
4.65595327 17.08466728 10.76110332
7.13092889 10.30449534 2.19001821
6.83769853 18.16176431 10.21899573
2.57026137 5.16156631 3.79430116
3.25148712 3.52289448 2.24416831
6.00881296 18.72363601 6.17869971
3.86620545 15.41236329 2.78850448
7.05854248 4.01766310 9.85818508
4.46026360 17.81259976 10.11606256
2.07330596 5.39362608 0.49480946
--------------------------------------------------------------------------------------------------------
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 186667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3162. 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 1349
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) : 0.1182933E+04 (-0.3883006E+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 = 1521.65054712
-Hartree energ DENC = -4158.24941734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.61071396
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00306572
eigenvalues EBANDS = -235.11684612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1182.93302573 eV
energy without entropy = 1182.92996001 energy(sigma->0) = 1182.93200382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6886737E+03 (-0.6622333E+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 = 1521.65054712
-Hartree energ DENC = -4158.24941734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.61071396
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01562640
eigenvalues EBANDS = -923.80314786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 494.25928467 eV
energy without entropy = 494.24365827 energy(sigma->0) = 494.25407587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1630307E+03 (-0.1574107E+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 = 1521.65054712
-Hartree energ DENC = -4158.24941734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.61071396
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01745136
eigenvalues EBANDS = -1086.80079254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.22856223 eV
energy without entropy = 331.24601359 energy(sigma->0) = 331.23437935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1767665E+02 (-0.1683223E+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 = 1521.65054712
-Hartree energ DENC = -4158.24941734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.61071396
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01285189
eigenvalues EBANDS = -1104.50774375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 313.55191427 eV
energy without entropy = 313.53906237 energy(sigma->0) = 313.54763030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1443677E+01 (-0.1410598E+01)
number of electron 135.9999988 magnetization 0.0959272
augmentation part -8.7387076 magnetization 0.0662035
Broyden mixing:
rms(total) = 0.14094E+03 rms(broyden)= 0.14094E+03
rms(prec ) = 0.14101E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4158.24941734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.61071396
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02136771
eigenvalues EBANDS = -1105.95993690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.10823693 eV
energy without entropy = 312.08686922 energy(sigma->0) = 312.10111436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.1995438E+02 (-0.1214051E+03)
number of electron 135.9999987 magnetization 0.1819311
augmentation part -8.2786512 magnetization -0.6239154
Broyden mixing:
rms(total) = 0.30873E+02 rms(broyden)= 0.30873E+02
rms(prec ) = 0.31267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4574.03718189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.64641609
PAW double counting = 1911178.09876054 -1910624.02438736
entropy T*S EENTRO = -0.00015512
eigenvalues EBANDS = -675.06634029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.06261461 eV
energy without entropy = 332.06276973 energy(sigma->0) = 332.06266632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.3523488E+02 (-0.9287678E+02)
number of electron 135.9999990 magnetization 0.1613980
augmentation part -7.7683237 magnetization 0.1905613
Broyden mixing:
rms(total) = 0.11878E+02 rms(broyden)= 0.11878E+02
rms(prec ) = 0.12526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
1.0960 0.7061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4255.79238412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.36361768
PAW double counting = 1398062.55597917 -1397508.22034889
entropy T*S EENTRO = -0.04711205
eigenvalues EBANDS = -953.57335195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.29749930 eV
energy without entropy = 367.34461135 energy(sigma->0) = 367.31320332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1957908E+02 (-0.4791044E+02)
number of electron 135.9999991 magnetization 0.1389877
augmentation part -7.2588063 magnetization 0.2251290
Broyden mixing:
rms(total) = 0.10150E+02 rms(broyden)= 0.10149E+02
rms(prec ) = 0.10841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
1.3454 0.7433 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4453.56228053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50880248
PAW double counting = 1510815.58154248 -1510262.94113926
entropy T*S EENTRO = 0.01701246
eigenvalues EBANDS = -738.44809092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 386.87657657 eV
energy without entropy = 386.85956410 energy(sigma->0) = 386.87090574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2034740E+02 (-0.1695251E+02)
number of electron 135.9999987 magnetization 0.1344736
augmentation part -9.1402301 magnetization -0.0187343
Broyden mixing:
rms(total) = 0.11931E+02 rms(broyden)= 0.11931E+02
rms(prec ) = 0.12149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
1.8134 0.7470 0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4387.28747831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.96260357
PAW double counting = 1539728.20792108 -1539176.38505565
entropy T*S EENTRO = -0.00810828
eigenvalues EBANDS = -786.07903498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.22397510 eV
energy without entropy = 407.23208339 energy(sigma->0) = 407.22667787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2343427E+01 (-0.4275749E+01)
number of electron 135.9999993 magnetization 0.1384546
augmentation part -7.7422894 magnetization -0.0531077
Broyden mixing:
rms(total) = 0.11045E+02 rms(broyden)= 0.11044E+02
rms(prec ) = 0.11167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
2.2583 0.7254 0.5469 0.5469 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4402.89948942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.61710043
PAW double counting = 1620504.06900327 -1619952.96942849
entropy T*S EENTRO = -0.08128941
eigenvalues EBANDS = -771.35948248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.88054787 eV
energy without entropy = 404.96183728 energy(sigma->0) = 404.90764434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.4475746E+01 (-0.2563710E+01)
number of electron 135.9999989 magnetization 0.1677294
augmentation part -8.1558048 magnetization -0.1007049
Broyden mixing:
rms(total) = 0.83616E+01 rms(broyden)= 0.83615E+01
rms(prec ) = 0.85925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8216
1.4207 1.0196 1.0196 0.7748 0.4381 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4425.19518756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.51314920
PAW double counting = 1709804.34156545 -1709254.08958816
entropy T*S EENTRO = -0.00931660
eigenvalues EBANDS = -745.91636494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.35629381 eV
energy without entropy = 409.36561041 energy(sigma->0) = 409.35939935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2859634E+02 (-0.1824872E+02)
number of electron 135.9999988 magnetization 0.1806988
augmentation part -9.1083302 magnetization 0.1115083
Broyden mixing:
rms(total) = 0.13112E+02 rms(broyden)= 0.13112E+02
rms(prec ) = 0.13519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
2.8029 1.0060 1.0060 0.7963 0.3668 0.3150 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4444.39045010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.09411335
PAW double counting = 1725101.78551706 -1724551.45653352
entropy T*S EENTRO = -0.01046085
eigenvalues EBANDS = -755.81234065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.75995340 eV
energy without entropy = 380.77041426 energy(sigma->0) = 380.76344035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1594423E+02 (-0.3711717E+01)
number of electron 135.9999994 magnetization 0.2074642
augmentation part -7.9633054 magnetization 0.0324816
Broyden mixing:
rms(total) = 0.66470E+01 rms(broyden)= 0.66464E+01
rms(prec ) = 0.69021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.1979 1.3860 1.3860 0.6402 0.6402 0.3595 0.3102 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4401.54221132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.97169075
PAW double counting = 1928382.58151109 -1927833.05836544
entropy T*S EENTRO = 0.00424984
eigenvalues EBANDS = -782.04764972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.70417851 eV
energy without entropy = 396.69992867 energy(sigma->0) = 396.70276189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1779441E+01 (-0.3648144E+01)
number of electron 135.9999990 magnetization 0.2272142
augmentation part -8.9512587 magnetization -0.3470502
Broyden mixing:
rms(total) = 0.65843E+01 rms(broyden)= 0.65836E+01
rms(prec ) = 0.69461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
2.0110 2.0110 1.1543 0.5856 0.5856 0.4491 0.3014 0.2317 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4413.21725573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.75289354
PAW double counting = 1994523.19872584 -1993973.46525867
entropy T*S EENTRO = 0.02277627
eigenvalues EBANDS = -769.04080937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.48361962 eV
energy without entropy = 398.46084336 energy(sigma->0) = 398.47602753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6641346E+01 (-0.1147833E+01)
number of electron 135.9999992 magnetization 0.2906988
augmentation part -8.0794995 magnetization -0.6014306
Broyden mixing:
rms(total) = 0.65411E+01 rms(broyden)= 0.65400E+01
rms(prec ) = 0.66608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
2.3129 1.5820 1.3510 0.5205 0.5205 0.4648 0.3261 0.3261 0.2561 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4399.48530954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.96270243
PAW double counting = 2009819.00313523 -2009269.22543827
entropy T*S EENTRO = 0.08303570
eigenvalues EBANDS = -776.02608996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.12496554 eV
energy without entropy = 405.04192984 energy(sigma->0) = 405.09728698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2913352E+00 (-0.8490433E+00)
number of electron 135.9999989 magnetization 0.3556777
augmentation part -8.8956717 magnetization -0.5654618
Broyden mixing:
rms(total) = 0.54929E+01 rms(broyden)= 0.54915E+01
rms(prec ) = 0.58188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7916
2.3351 1.4249 1.4249 0.6060 0.6060 0.5997 0.5997 0.3508 0.3508 0.2509
0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4417.22789209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08649079
PAW double counting = 2075744.54532899 -2075195.10786304
entropy T*S EENTRO = -0.00032952
eigenvalues EBANDS = -758.44478762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.41630075 eV
energy without entropy = 405.41663027 energy(sigma->0) = 405.41641059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4123661E+01 (-0.1945697E+00)
number of electron 135.9999991 magnetization 0.5757051
augmentation part -8.7524440 magnetization -1.9965912
Broyden mixing:
rms(total) = 0.47328E+01 rms(broyden)= 0.47326E+01
rms(prec ) = 0.49657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.3932 1.3798 1.3798 0.6778 0.6778 0.6112 0.6112 0.3587 0.3388 0.2477
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4417.23860829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.15566502
PAW double counting = 2080078.89862759 -2079529.45391552
entropy T*S EENTRO = -0.02727596
eigenvalues EBANDS = -754.22153636
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.53996126 eV
energy without entropy = 409.56723723 energy(sigma->0) = 409.54905325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3317137E+01 (-0.9313491E+00)
number of electron 135.9999991 magnetization 0.5813612
augmentation part -8.4611097 magnetization -2.9793093
Broyden mixing:
rms(total) = 0.40405E+01 rms(broyden)= 0.40396E+01
rms(prec ) = 0.41663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.4211 1.3740 1.3740 0.6764 0.6764 0.6080 0.6080 0.3882 0.2825 0.2825
0.2647 0.1636 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4417.73921927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.92847395
PAW double counting = 2080682.14939214 -2080132.71629892
entropy T*S EENTRO = -0.00542138
eigenvalues EBANDS = -751.64121540
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.85709804 eV
energy without entropy = 412.86251941 energy(sigma->0) = 412.85890516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1151575E+00 (-0.2636502E-01)
number of electron 135.9999991 magnetization 0.5631030
augmentation part -8.4572023 magnetization -2.9839718
Broyden mixing:
rms(total) = 0.38688E+01 rms(broyden)= 0.38687E+01
rms(prec ) = 0.39979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.4225 1.3740 1.3740 0.6776 0.6776 0.6073 0.6073 0.3880 0.2817 0.2817
0.2649 0.1638 0.1834 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4417.76856025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.80973583
PAW double counting = 2080554.42317152 -2080004.98953062
entropy T*S EENTRO = -0.00827980
eigenvalues EBANDS = -751.61314429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.97225556 eV
energy without entropy = 412.98053536 energy(sigma->0) = 412.97501549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2862704E+00 (-0.1510936E-01)
number of electron 135.9999991 magnetization 0.4973098
augmentation part -8.4579046 magnetization -2.9275078
Broyden mixing:
rms(total) = 0.40306E+01 rms(broyden)= 0.40306E+01
rms(prec ) = 0.41531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.3758 1.3809 1.3809 0.5679 0.5679 0.6347 0.6347 0.5982 0.5982 0.3828
0.3134 0.3134 0.3061 0.2550 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4417.04341202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.96297813
PAW double counting = 2070364.04735107 -2069814.62320037
entropy T*S EENTRO = -0.00866726
eigenvalues EBANDS = -752.46144295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.68598515 eV
energy without entropy = 412.69465241 energy(sigma->0) = 412.68887424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1206305E+01 (-0.1103303E+00)
number of electron 135.9999990 magnetization 0.4539137
augmentation part -8.4185426 magnetization -2.1906817
Broyden mixing:
rms(total) = 0.44977E+01 rms(broyden)= 0.44976E+01
rms(prec ) = 0.46196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
2.3752 1.3811 1.3811 0.5693 0.5693 0.6349 0.6349 0.5981 0.5981 0.3828
0.3131 0.3131 0.3060 0.2550 0.1607 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4416.47066424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.21075788
PAW double counting = 2045615.35704460 -2045065.97536200
entropy T*S EENTRO = 0.00813150
eigenvalues EBANDS = -753.96704628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.47968051 eV
energy without entropy = 411.47154902 energy(sigma->0) = 411.47697002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2137496E+00 (-0.1914106E+00)
number of electron 135.9999990 magnetization 0.3821854
augmentation part -8.4167747 magnetization -1.6311631
Broyden mixing:
rms(total) = 0.54003E+01 rms(broyden)= 0.54003E+01
rms(prec ) = 0.54932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
2.6451 1.3157 1.3157 0.9160 0.9160 0.7868 0.7868 0.6056 0.6056 0.4000
0.4000 0.4080 0.3321 0.3321 0.3324 0.2544 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4417.09055865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.99512791
PAW double counting = 2020657.61755888 -2020108.28261911
entropy T*S EENTRO = 0.00861706
eigenvalues EBANDS = -753.73027419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.26593089 eV
energy without entropy = 411.25731383 energy(sigma->0) = 411.26305853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8467724E+01 (-0.3230873E+01)
number of electron 135.9999990 magnetization 0.2651735
augmentation part -8.4591706 magnetization -0.1889461
Broyden mixing:
rms(total) = 0.64276E+01 rms(broyden)= 0.64276E+01
rms(prec ) = 0.65012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
2.7201 1.0562 1.0562 1.2649 1.2649 0.9710 0.9710 0.6118 0.6118 0.4417
0.4417 0.4043 0.3407 0.3407 0.3260 0.3260 0.2545 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4422.50489194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.06835024
PAW double counting = 1997619.64926787 -1997070.55396200
entropy T*S EENTRO = 0.02430747
eigenvalues EBANDS = -745.55105113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.73365484 eV
energy without entropy = 419.70934737 energy(sigma->0) = 419.72555235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.5488950E+01 (-0.7275956E+00)
number of electron 135.9999990 magnetization 0.3529973
augmentation part -8.4590715 magnetization 0.9800924
Broyden mixing:
rms(total) = 0.69172E+01 rms(broyden)= 0.69172E+01
rms(prec ) = 0.69797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.7036 1.1382 1.1382 1.0230 1.0230 1.2730 1.2730 0.5127 0.5127 0.5702
0.5702 0.4066 0.4066 0.4835 0.3514 0.3284 0.3284 0.2543 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4432.72811766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.90696804
PAW double counting = 1968120.29599830 -1967571.40867702
entropy T*S EENTRO = 0.04439757
eigenvalues EBANDS = -733.81236279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.22260518 eV
energy without entropy = 425.17820762 energy(sigma->0) = 425.20780599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1866111E+01 (-0.7424535E+00)
number of electron 135.9999990 magnetization 0.5897627
augmentation part -8.4034687 magnetization 0.7115660
Broyden mixing:
rms(total) = 0.57253E+01 rms(broyden)= 0.57253E+01
rms(prec ) = 0.57576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
2.0625 2.0625 1.4007 1.4007 0.9117 0.9117 1.1550 0.6581 0.6581 0.6281
0.4880 0.4880 0.4444 0.4444 0.3759 0.3759 0.3231 0.3231 0.2542 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4441.47486183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.94923963
PAW double counting = 1964112.20035849 -1963563.28248952
entropy T*S EENTRO = -0.00481898
eigenvalues EBANDS = -723.87078895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.35649440 eV
energy without entropy = 423.36131338 energy(sigma->0) = 423.35810072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4021788E+01 (-0.8229603E+00)
number of electron 135.9999992 magnetization 0.7735684
augmentation part -8.2545270 magnetization 1.1132388
Broyden mixing:
rms(total) = 0.47428E+01 rms(broyden)= 0.47426E+01
rms(prec ) = 0.47626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.1933 2.1933 1.3600 1.3600 0.9069 0.9069 1.0326 0.6146 0.6146 0.6682
0.5359 0.5359 0.4045 0.4045 0.3917 0.3917 0.3288 0.3288 0.3381 0.2543
0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4448.29267587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.60556689
PAW double counting = 1957336.78233695 -1956787.67494975
entropy T*S EENTRO = -0.06152756
eigenvalues EBANDS = -716.50766900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.37828270 eV
energy without entropy = 427.43981026 energy(sigma->0) = 427.39879189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.6649261E+01 (-0.5153009E+00)
number of electron 135.9999992 magnetization 0.8438841
augmentation part -8.2201247 magnetization 1.0253310
Broyden mixing:
rms(total) = 0.42274E+01 rms(broyden)= 0.42272E+01
rms(prec ) = 0.42387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.1959 2.1959 1.3703 1.3703 0.9047 0.9047 1.0472 0.6706 0.5735 0.5735
0.5574 0.5574 0.3727 0.3727 0.3810 0.3810 0.3363 0.3363 0.3166 0.2546
0.1611 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4442.93094879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.66183036
PAW double counting = 1973941.94547124 -1973392.95283510
entropy T*S EENTRO = 0.00808790
eigenvalues EBANDS = -723.41725838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.72902133 eV
energy without entropy = 420.72093342 energy(sigma->0) = 420.72632536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1021377E+01 (-0.7084582E-01)
number of electron 135.9999992 magnetization 1.1893008
augmentation part -8.2689324 magnetization 1.0035706
Broyden mixing:
rms(total) = 0.38286E+01 rms(broyden)= 0.38286E+01
rms(prec ) = 0.38446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.2508 2.2508 1.2979 1.2979 0.9350 0.9350 0.6897 0.6897 0.9052 0.8280
0.5771 0.5771 0.4533 0.4533 0.4278 0.4278 0.4127 0.4127 0.3551 0.3248
0.3248 0.2543 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4445.22017375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20586141
PAW double counting = 1982279.45272775 -1981730.47170959
entropy T*S EENTRO = -0.02082859
eigenvalues EBANDS = -721.56484538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.70764385 eV
energy without entropy = 419.72847244 energy(sigma->0) = 419.71458671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2750142E+01 (-0.8247634E+00)
number of electron 135.9999990 magnetization 1.2115217
augmentation part -8.4255427 magnetization -0.1548802
Broyden mixing:
rms(total) = 0.31553E+01 rms(broyden)= 0.31547E+01
rms(prec ) = 0.32190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.2512 2.2512 1.2923 1.2923 0.9374 0.9374 0.6960 0.6960 0.9068 0.8322
0.5627 0.5627 0.4548 0.4548 0.4288 0.4288 0.4117 0.4117 0.3533 0.3253
0.3253 0.2543 0.1611 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4442.48990471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.88639523
PAW double counting = 2001315.58218585 -2000766.59041974
entropy T*S EENTRO = -0.00900510
eigenvalues EBANDS = -725.38729451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.95750138 eV
energy without entropy = 416.96650649 energy(sigma->0) = 416.96050308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7654403E-01 (-0.3444643E-01)
number of electron 135.9999990 magnetization 1.2161924
augmentation part -8.4288357 magnetization -0.1770002
Broyden mixing:
rms(total) = 0.29869E+01 rms(broyden)= 0.29869E+01
rms(prec ) = 0.30546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
2.2687 2.2687 1.2915 1.2915 0.9378 0.9378 0.8644 0.8644 0.6822 0.6822
0.5653 0.5653 0.4562 0.4562 0.4262 0.4262 0.4126 0.4126 0.3539 0.3250
0.3250 0.2543 0.1611 0.0984 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4442.40518185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.81726097
PAW double counting = 2003505.71263248 -2002956.72184440
entropy T*S EENTRO = -0.00877184
eigenvalues EBANDS = -725.46386281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.03404541 eV
energy without entropy = 417.04281726 energy(sigma->0) = 417.03696936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9653331E-01 (-0.8035161E-02)
number of electron 135.9999990 magnetization 1.1919281
augmentation part -8.4271828 magnetization -0.2322087
Broyden mixing:
rms(total) = 0.28977E+01 rms(broyden)= 0.28977E+01
rms(prec ) = 0.29675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
2.2539 2.2539 1.2899 1.2899 0.9337 0.9337 0.8810 0.8810 0.6524 0.6524
0.5632 0.5632 0.4614 0.4614 0.4386 0.4386 0.4124 0.4124 0.3509 0.3257
0.3257 0.3018 0.3018 0.2543 0.1611 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4442.43479275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.86477685
PAW double counting = 2004333.67517414 -2003784.68269473
entropy T*S EENTRO = -0.00975846
eigenvalues EBANDS = -725.48397407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.93751210 eV
energy without entropy = 416.94727056 energy(sigma->0) = 416.94076492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3014225E-01 (-0.1137631E-01)
number of electron 135.9999990 magnetization 1.1881056
augmentation part -8.4248350 magnetization -0.2092625
Broyden mixing:
rms(total) = 0.28904E+01 rms(broyden)= 0.28904E+01
rms(prec ) = 0.29596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.2534 2.2534 1.2898 1.2898 0.9331 0.9331 0.8814 0.8814 0.6521 0.6521
0.5611 0.5611 0.3327 0.3327 0.4619 0.4619 0.4401 0.4401 0.4119 0.4119
0.3513 0.3257 0.3257 0.2543 0.1611 0.2074 0.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4442.09446841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.92345068
PAW double counting = 2003392.16153800 -2002843.16864985
entropy T*S EENTRO = -0.00602921
eigenvalues EBANDS = -725.79990482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.90736986 eV
energy without entropy = 416.91339906 energy(sigma->0) = 416.90937959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1134844E-01 (-0.7911922E-03)
number of electron 135.9999990 magnetization 1.1753165
augmentation part -8.4248061 magnetization -0.2203786
Broyden mixing:
rms(total) = 0.28853E+01 rms(broyden)= 0.28853E+01
rms(prec ) = 0.29542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
2.2537 2.2537 1.2900 1.2900 0.9332 0.9332 0.8812 0.8812 0.6520 0.6520
0.5614 0.5614 0.3357 0.3357 0.4614 0.4614 0.4407 0.4407 0.4119 0.4119
0.3515 0.3256 0.3256 0.2543 0.0896 0.1611 0.1754 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4442.02466963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.93332069
PAW double counting = 2003104.94941202 -2002555.95619664
entropy T*S EENTRO = -0.00596237
eigenvalues EBANDS = -725.87157609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.89602142 eV
energy without entropy = 416.90198379 energy(sigma->0) = 416.89800887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5393596E-01 (-0.2685183E-02)
number of electron 135.9999990 magnetization 1.0612420
augmentation part -8.4240966 magnetization -0.3099170
Broyden mixing:
rms(total) = 0.29135E+01 rms(broyden)= 0.29135E+01
rms(prec ) = 0.29807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.1150 2.1150 1.2563 1.2563 0.9914 0.9914 0.9610 0.9610 1.1058 0.8214
0.7335 0.7335 0.5823 0.5823 0.5319 0.5319 0.4446 0.4446 0.4411 0.4411
0.3972 0.3972 0.1611 0.2543 0.3637 0.3444 0.3444 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4441.72373279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.00775747
PAW double counting = 2002790.25739392 -2002241.26571312
entropy T*S EENTRO = -0.00435532
eigenvalues EBANDS = -726.15208459
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.84208545 eV
energy without entropy = 416.84644078 energy(sigma->0) = 416.84353723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2181287E+00 (-0.1370101E+00)
number of electron 135.9999991 magnetization 1.0510315
augmentation part -8.2829217 magnetization 0.6167318
Broyden mixing:
rms(total) = 0.31794E+01 rms(broyden)= 0.31789E+01
rms(prec ) = 0.32004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.1292 2.1292 1.2892 1.2892 1.0800 1.0800 0.9778 0.9778 1.0971 0.7298
0.7298 0.7226 0.7226 0.7932 0.4673 0.4673 0.4524 0.4524 0.4373 0.4373
0.4161 0.4161 0.1611 0.3442 0.3259 0.3259 0.3057 0.3057 0.2543 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4438.37548504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.42285935
PAW double counting = 1993758.25460318 -1993209.24527318
entropy T*S EENTRO = -0.01294687
eigenvalues EBANDS = -728.87615942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.06021413 eV
energy without entropy = 417.07316100 energy(sigma->0) = 417.06452975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1300836E+01 (-0.3588803E+00)
number of electron 135.9999991 magnetization 1.0510639
augmentation part -8.2159240 magnetization 1.2017366
Broyden mixing:
rms(total) = 0.33252E+01 rms(broyden)= 0.33250E+01
rms(prec ) = 0.33437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
2.1194 2.1194 1.2839 1.2839 1.0732 1.0732 0.9776 0.9776 1.1019 0.7349
0.7349 0.7957 0.7169 0.7169 0.4738 0.4738 0.4500 0.4500 0.4389 0.4389
0.4136 0.4136 0.1611 0.2543 0.3249 0.3249 0.3300 0.3300 0.3164 0.3164
0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4433.25012003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.59682724
PAW double counting = 1998034.14061535 -1997485.07118440
entropy T*S EENTRO = 0.02747275
eigenvalues EBANDS = -734.22891270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.75937855 eV
energy without entropy = 415.73190580 energy(sigma->0) = 415.75022097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7099224E-01 (-0.1620661E-01)
number of electron 135.9999991 magnetization 1.0572704
augmentation part -8.2160890 magnetization 1.2195321
Broyden mixing:
rms(total) = 0.34065E+01 rms(broyden)= 0.34065E+01
rms(prec ) = 0.34254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.1158 2.1158 1.2829 1.2829 1.0746 1.0746 0.9770 0.9770 1.1121 0.7927
0.7318 0.7318 0.7181 0.7181 0.4750 0.4750 0.4500 0.4500 0.4390 0.4390
0.4119 0.4119 0.1611 0.2543 0.3247 0.3247 0.3319 0.3319 0.3201 0.3201
0.1155 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4433.08624546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.63156809
PAW double counting = 1998977.46864899 -1998428.39520233
entropy T*S EENTRO = 0.02582301
eigenvalues EBANDS = -734.43140462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.68838632 eV
energy without entropy = 415.66256331 energy(sigma->0) = 415.67977865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6145390E-01 (-0.1249192E-02)
number of electron 135.9999990 magnetization 1.0332605
augmentation part -8.2158289 magnetization 1.1802808
Broyden mixing:
rms(total) = 0.33975E+01 rms(broyden)= 0.33975E+01
rms(prec ) = 0.34159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.1497 2.1497 1.3102 1.3102 1.0705 1.0705 0.9816 0.9816 1.0526 0.5170
0.7579 0.7579 0.7279 0.7279 0.7996 0.4371 0.4371 0.4599 0.4599 0.3276
0.3276 0.4319 0.4319 0.4173 0.4173 0.1611 0.2543 0.3235 0.3235 0.3457
0.3246 0.3246 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4433.26914697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.58175848
PAW double counting = 1999615.93732844 -1999066.86700212
entropy T*S EENTRO = 0.02572159
eigenvalues EBANDS = -734.23363707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.74984022 eV
energy without entropy = 415.72411863 energy(sigma->0) = 415.74126635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1578516E+00 (-0.4271581E-02)
number of electron 135.9999991 magnetization 1.0304900
augmentation part -8.2159144 magnetization 1.2530802
Broyden mixing:
rms(total) = 0.34656E+01 rms(broyden)= 0.34656E+01
rms(prec ) = 0.34859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.1527 2.1527 1.3169 1.3169 1.0713 1.0713 0.9827 0.9827 1.0544 0.5967
0.7531 0.7531 0.7342 0.7342 0.7971 0.4618 0.4618 0.4242 0.4242 0.3579
0.3579 0.4335 0.4335 0.4168 0.4168 0.1611 0.2543 0.3472 0.3247 0.3247
0.3215 0.3215 0.3091 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4432.64618509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.70856224
PAW double counting = 1997966.33559888 -1997417.25748836
entropy T*S EENTRO = 0.02740141
eigenvalues EBANDS = -734.89711077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.59198865 eV
energy without entropy = 415.56458724 energy(sigma->0) = 415.58285485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5197020E-01 (-0.7454544E-02)
number of electron 135.9999991 magnetization 1.0712056
augmentation part -8.2128641 magnetization 1.3158800
Broyden mixing:
rms(total) = 0.34932E+01 rms(broyden)= 0.34932E+01
rms(prec ) = 0.35127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
2.1178 2.1178 1.3106 1.3106 1.0842 1.0842 0.9834 0.9834 0.7064 1.1026
0.7080 0.7080 0.7335 0.7335 0.7837 0.4893 0.4893 0.4914 0.4914 0.4524
0.4524 0.4353 0.4353 0.4176 0.4176 0.1611 0.3244 0.3244 0.2543 0.3418
0.3284 0.3237 0.3237 0.3278 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4432.24220730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.76316773
PAW double counting = 1997849.07541284 -1997299.98803751
entropy T*S EENTRO = 0.03156037
eigenvalues EBANDS = -735.31187703
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.54001845 eV
energy without entropy = 415.50845808 energy(sigma->0) = 415.52949833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2003782E+00 (-0.3076634E-01)
number of electron 135.9999992 magnetization 1.1588655
augmentation part -8.2073034 magnetization 1.3478203
Broyden mixing:
rms(total) = 0.33742E+01 rms(broyden)= 0.33742E+01
rms(prec ) = 0.33910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.1293 2.1293 1.4394 1.4394 1.0481 1.0481 1.0156 1.0156 0.8225 1.1094
1.1094 1.0253 0.8868 0.8868 0.8186 0.7092 0.7092 0.4655 0.4655 0.4737
0.4737 0.4260 0.4260 0.4513 0.4513 0.1611 0.3710 0.3710 0.4130 0.4130
0.2543 0.3554 0.3201 0.3201 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4432.12067640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.62281540
PAW double counting = 2002298.54565446 -2001749.45506237
entropy T*S EENTRO = 0.03565230
eigenvalues EBANDS = -735.38069080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.74039661 eV
energy without entropy = 415.70474431 energy(sigma->0) = 415.72851251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6180635E+00 (-0.5754140E+00)
number of electron 135.9999990 magnetization 1.1676145
augmentation part -8.0575110 magnetization 1.3879007
Broyden mixing:
rms(total) = 0.30838E+01 rms(broyden)= 0.30831E+01
rms(prec ) = 0.31050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.1082 2.1082 1.5795 1.5795 1.0330 1.0330 1.0106 1.0106 1.1730 1.1730
0.8423 0.8759 0.8759 0.9897 0.8142 0.6996 0.6996 0.4651 0.4651 0.4811
0.4811 0.4248 0.4248 0.4597 0.4597 0.3686 0.3686 0.4123 0.4123 0.1611
0.2543 0.3532 0.3204 0.3204 0.3327 0.3327 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4428.98522366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.45178721
PAW double counting = 2018150.96029918 -2017601.81859140
entropy T*S EENTRO = 0.00874035
eigenvalues EBANDS = -738.09331193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.35846014 eV
energy without entropy = 416.34971979 energy(sigma->0) = 416.35554669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1311620E+00 (-0.3476171E-01)
number of electron 135.9999989 magnetization 1.1690756
augmentation part -8.0385876 magnetization 1.2921910
Broyden mixing:
rms(total) = 0.29655E+01 rms(broyden)= 0.29653E+01
rms(prec ) = 0.29908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
2.0771 2.0771 1.6231 1.6231 1.0315 1.0315 1.0082 1.0082 1.1940 1.1940
0.8285 0.8719 0.8719 0.9520 0.8355 0.7060 0.7060 0.2242 0.4654 0.4654
0.4854 0.4854 0.4276 0.4276 0.4787 0.4787 0.1611 0.3661 0.3661 0.4126
0.4126 0.2543 0.3509 0.3509 0.3276 0.3276 0.3175 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4428.60430044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.53543974
PAW double counting = 2020463.03500870 -2019913.88959450
entropy T*S EENTRO = 0.02778790
eigenvalues EBANDS = -738.54449863
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.22729811 eV
energy without entropy = 416.19951021 energy(sigma->0) = 416.21803548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6613948E+00 (-0.7277369E-01)
number of electron 135.9999990 magnetization 1.1682531
augmentation part -8.0444325 magnetization 1.1582478
Broyden mixing:
rms(total) = 0.29898E+01 rms(broyden)= 0.29896E+01
rms(prec ) = 0.30147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.0981 2.0981 1.6651 1.6651 1.0283 1.0283 1.0061 1.0061 1.1573 1.1573
0.8230 0.8806 0.8806 0.9495 0.8153 0.7082 0.7082 0.3084 0.4650 0.4650
0.4864 0.4864 0.4266 0.4266 0.4762 0.4762 0.3637 0.3637 0.4140 0.4140
0.1611 0.3222 0.3222 0.3383 0.3383 0.2543 0.2936 0.2936 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4427.92285320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.17244710
PAW double counting = 2018336.18606241 -2017787.03123307
entropy T*S EENTRO = -0.00140843
eigenvalues EBANDS = -738.90776250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.88869293 eV
energy without entropy = 416.89010136 energy(sigma->0) = 416.88916241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2308220E+00 (-0.1300450E-01)
number of electron 135.9999991 magnetization 1.2456096
augmentation part -7.9951219 magnetization 1.4626519
Broyden mixing:
rms(total) = 0.30753E+01 rms(broyden)= 0.30752E+01
rms(prec ) = 0.31131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.2712 2.2712 1.5532 1.5532 1.0340 1.0340 1.0061 1.0061 1.1426 1.1426
0.7397 0.8727 0.8727 0.9188 0.7409 0.7409 0.4827 0.7970 0.4656 0.4656
0.1954 0.5318 0.5318 0.4307 0.4307 0.4656 0.4656 0.1611 0.3660 0.3660
0.4134 0.4134 0.2543 0.3541 0.3541 0.3203 0.3203 0.3467 0.3467 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1521.65054712
-Hartree energ DENC = -4427.37884154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.30280248
PAW double counting = 2018051.13654062 -2017501.97648975
entropy T*S EENTRO = -0.00589007
eigenvalues EBANDS = -739.55298061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.65787097 eV
energy without entropy = 416.66376104 energy(sigma->0) = 416.65983433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
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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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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