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 2024.09.02 14:58:39
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 0.119 0.537 0.127-
2 0.365 0.435 0.391- 31 2.46
3 0.531 0.883 0.902- 10 1.48 21 2.57
4 0.860 0.786 0.989- 8 1.81
5 0.272 0.248 0.320- 17 1.07 25 2.37
6 0.875 0.469 0.692- 30 1.91 13 1.99 32 2.10 14 2.46
7 0.032 0.314 0.474- 23 1.71 17 2.57
8 0.860 0.839 0.851- 4 1.81
9 0.008 0.242 0.906- 15 0.35 24 2.29 16 2.51
10 0.344 0.902 0.891- 3 1.48 19 2.46
11 0.245 0.235 0.680- 24 1.43
12 0.647 0.046 0.976- 21 1.27
13 0.640 0.477 0.769- 6 1.99 30 2.35 31 2.46
14 0.046 0.575 0.695- 32 1.67 30 1.79 6 2.46
15 0.983 0.251 0.927- 9 0.35 16 2.30 25 2.62 24 2.63
16 0.908 0.205 0.115- 25 2.17 15 2.30 9 2.51
17 0.148 0.223 0.325- 5 1.07 35 1.15 25 2.28 7 2.57
18 0.703 0.590 0.447-
19 0.388 0.938 0.105- 22 1.55 10 2.46
20 0.000 0.810 0.567-
21 0.714 0.987 0.967- 12 1.27 3 2.57
22 0.254 0.997 0.110- 19 1.55 29 2.11
23 0.004 0.392 0.407- 7 1.71
24 0.112 0.192 0.730- 11 1.43 9 2.29 28 2.62 15 2.63
25 0.106 0.282 0.146- 16 2.17 17 2.28 5 2.37 15 2.62
26 0.450 0.258 0.004- 34 1.32 28 2.63
27 0.460 0.334 0.597-
28 0.373 0.151 0.867- 24 2.62 26 2.63
29 0.058 0.072 0.096- 22 2.11
30 0.815 0.563 0.684- 14 1.79 6 1.91 32 2.21 13 2.35
31 0.490 0.494 0.571- 2 2.46 13 2.46
32 0.009 0.529 0.822- 14 1.67 6 2.10 30 2.21
33 0.329 0.736 0.813-
34 0.495 0.297 0.096- 26 1.32
35 0.152 0.166 0.347- 17 1.15
-----------------------------------------------------------------------------
| |
| 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)
0.118680130 0.536786460 0.126891780
0.365429190 0.435086040 0.391016770
0.530803660 0.882846910 0.901743890
0.859715470 0.786222600 0.988946750
0.271748890 0.248011090 0.320249030
0.875497560 0.469176400 0.692373360
0.032402400 0.314333520 0.473645420
0.860238480 0.838504050 0.851262390
0.007772140 0.242130570 0.905523580
0.344405260 0.901750210 0.890931590
0.244709790 0.235216780 0.679790660
0.646847490 0.045641160 0.976033330
0.639741160 0.476922030 0.768991590
0.045906870 0.575256820 0.695057260
0.983156310 0.251017190 0.927390400
0.908270480 0.204924810 0.115449690
0.147891170 0.223251030 0.324759580
0.702872780 0.589785180 0.447192330
0.388463740 0.938334220 0.105425220
0.000315800 0.809501800 0.567473370
0.713700380 0.986517530 0.966661600
0.254071540 0.996869510 0.110179970
0.003938160 0.392014250 0.406620020
0.111739220 0.191978580 0.729543070
0.106188010 0.282353920 0.145981400
0.449932780 0.257623570 0.003549280
0.460255830 0.334274830 0.596780850
0.372919860 0.150914550 0.866950990
0.058461420 0.072266810 0.095790240
0.815170890 0.563158970 0.683617330
0.490069480 0.493622900 0.570812550
0.008515590 0.529284600 0.822149220
0.329167870 0.736339940 0.813146110
0.495409790 0.297232630 0.096010790
0.152314430 0.165923330 0.346970700
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)
0.11868013 0.53678646 0.12689178
0.36542919 0.43508604 0.39101677
0.53080366 0.88284691 0.90174389
0.85971547 0.78622260 0.98894675
0.27174889 0.24801109 0.32024903
0.87549756 0.46917640 0.69237336
0.03240240 0.31433352 0.47364542
0.86023848 0.83850405 0.85126239
0.00777214 0.24213057 0.90552358
0.34440526 0.90175021 0.89093159
0.24470979 0.23521678 0.67979066
0.64684749 0.04564116 0.97603333
0.63974116 0.47692203 0.76899159
0.04590687 0.57525682 0.69505726
0.98315631 0.25101719 0.92739040
0.90827048 0.20492481 0.11544969
0.14789117 0.22325103 0.32475958
0.70287278 0.58978518 0.44719233
0.38846374 0.93833422 0.10542522
0.00031580 0.80950180 0.56747337
0.71370038 0.98651753 0.96666160
0.25407154 0.99686951 0.11017997
0.00393816 0.39201425 0.40662002
0.11173922 0.19197858 0.72954307
0.10618801 0.28235392 0.14598140
0.44993278 0.25762357 0.00354928
0.46025583 0.33427483 0.59678085
0.37291986 0.15091455 0.86695099
0.05846142 0.07226681 0.09579024
0.81517089 0.56315897 0.68361733
0.49006948 0.49362290 0.57081255
0.00851559 0.52928460 0.82214922
0.32916787 0.73633994 0.81314611
0.49540979 0.29723263 0.09601079
0.15231443 0.16592333 0.34697070
position of ions in cartesian coordinates (Angst):
0.90945770 10.55488584 1.37515921
2.80032043 8.55514031 4.23755040
4.06760153 17.35950708 9.77243299
6.58808562 15.45957361 10.71747306
2.08243892 4.87666686 3.47062200
6.70902535 9.22546247 7.50343012
0.24830283 6.18077144 5.13301856
6.59209350 16.48758899 9.22535185
0.05955869 4.76103761 9.81339447
2.63921195 17.73120455 9.65525728
1.87523559 4.62509107 7.36706813
4.95685700 0.89744669 10.57752697
4.90240048 9.37776557 8.33376180
0.35178894 11.31133238 7.53251624
7.53402512 4.93577611 10.05037089
6.96016752 4.02945703 1.25115831
1.13330482 4.38980733 3.51950401
5.38618440 11.59700497 4.84633955
2.97683649 18.45055960 1.14252052
0.00242001 15.91731484 6.14985645
5.46915738 19.39799284 10.47596309
1.94697562 19.60154486 1.19404898
0.03017851 7.70821540 4.40664688
0.85626882 3.77489402 7.90624793
0.81372934 5.55195336 1.58203839
3.44787989 5.06567802 0.03846447
3.52698645 6.57287941 6.46746923
2.85772218 2.96744789 9.39537329
0.44799571 1.42098951 1.03810374
6.24673605 11.07345114 7.40853875
3.75545143 9.70615644 6.18604402
0.06525582 10.40737602 8.90984486
2.52244630 14.47872587 8.81227581
3.79637476 5.84451493 1.04049389
1.16720071 3.26256703 3.76021169
--------------------------------------------------------------------------------------------------------
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 186665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3160. 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 1350
Maximum index for augmentation-charges 1050 (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) : 0.1198411E+04 (-0.3871764E+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 = 114.77984083
-Hartree energ DENC = -2772.75630042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.88446000
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01584107
eigenvalues EBANDS = -197.96823318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.41139646 eV
energy without entropy = 1198.42723753 energy(sigma->0) = 1198.41667682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6771189E+03 (-0.6505213E+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 = 114.77984083
-Hartree energ DENC = -2772.75630042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.88446000
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00365871
eigenvalues EBANDS = -875.09934498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.29246702 eV
energy without entropy = 521.29612573 energy(sigma->0) = 521.29368659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1308571E+03 (-0.1222703E+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 = 114.77984083
-Hartree energ DENC = -2772.75630042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.88446000
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00225422
eigenvalues EBANDS = -1005.95780327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 390.43541322 eV
energy without entropy = 390.43766744 energy(sigma->0) = 390.43616463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1724557E+02 (-0.1682242E+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 = 114.77984083
-Hartree energ DENC = -2772.75630042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.88446000
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02899728
eigenvalues EBANDS = -1023.17663267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.18984075 eV
energy without entropy = 373.21883803 energy(sigma->0) = 373.19950651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6711248E+00 (-0.6653931E+00)
number of electron 135.9999999 magnetization 0.0926220
augmentation part -8.2934436 magnetization 0.0832335
Broyden mixing:
rms(total) = 0.11436E+03 rms(broyden)= 0.11436E+03
rms(prec ) = 0.11442E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -2772.75630042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.88446000
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02912060
eigenvalues EBANDS = -1023.84763414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.51871596 eV
energy without entropy = 372.54783656 energy(sigma->0) = 372.52842282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.6252808E+01 (-0.8717115E+02)
number of electron 135.9999985 magnetization 0.0632798
augmentation part -8.7721499 magnetization 0.2280084
Broyden mixing:
rms(total) = 0.30816E+02 rms(broyden)= 0.30815E+02
rms(prec ) = 0.31123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3044.47023530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.13497975
PAW double counting = 1355349.92004410 -1354794.32466362
entropy T*S EENTRO = 0.00664296
eigenvalues EBANDS = -751.09291279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.77152412 eV
energy without entropy = 378.76488116 energy(sigma->0) = 378.76930980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3011769E+02 (-0.4340245E+02)
number of electron 135.9999994 magnetization 0.0558160
augmentation part -7.3546565 magnetization 0.1505661
Broyden mixing:
rms(total) = 0.28289E+02 rms(broyden)= 0.28289E+02
rms(prec ) = 0.28479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
0.8213 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -2890.67045942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.40123907
PAW double counting = 829892.75068435 -829337.51255359
entropy T*S EENTRO = -0.04394939
eigenvalues EBANDS = -871.10089529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.88921610 eV
energy without entropy = 408.93316549 energy(sigma->0) = 408.90386590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.9692450E+01 (-0.1239601E+02)
number of electron 135.9999998 magnetization 0.0540372
augmentation part -7.4166911 magnetization 0.0577430
Broyden mixing:
rms(total) = 0.37948E+02 rms(broyden)= 0.37948E+02
rms(prec ) = 0.38032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4927
0.7836 0.3324 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -2917.06196509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.35424561
PAW double counting = 894277.94213571 -893723.07526598
entropy T*S EENTRO = -0.04934943
eigenvalues EBANDS = -835.68727181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.58166631 eV
energy without entropy = 418.63101574 energy(sigma->0) = 418.59811612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2344339E+01 (-0.1520004E+01)
number of electron 135.9999999 magnetization 0.0624001
augmentation part -7.4528260 magnetization 0.0773788
Broyden mixing:
rms(total) = 0.41370E+02 rms(broyden)= 0.41370E+02
rms(prec ) = 0.41433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
0.6903 0.6903 0.7756 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -2913.83094158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.96178783
PAW double counting = 792403.54800090 -791848.32969072
entropy T*S EENTRO = -0.00043924
eigenvalues EBANDS = -841.05544266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.23732739 eV
energy without entropy = 416.23776663 energy(sigma->0) = 416.23747380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7004249E+01 (-0.3543042E+00)
number of electron 136.0000000 magnetization 0.1117879
augmentation part -7.4618198 magnetization 0.1011048
Broyden mixing:
rms(total) = 0.35253E+02 rms(broyden)= 0.35253E+02
rms(prec ) = 0.35313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
1.4419 1.4419 0.7427 0.4243 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -2925.48005135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.11453782
PAW double counting = 978931.52221029 -978376.80143163
entropy T*S EENTRO = 0.02351200
eigenvalues EBANDS = -822.77575379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.24157623 eV
energy without entropy = 423.21806423 energy(sigma->0) = 423.23373889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1298136E+02 (-0.1098685E+02)
number of electron 135.9999985 magnetization 0.0969813
augmentation part -8.8950232 magnetization 0.4646826
Broyden mixing:
rms(total) = 0.14567E+02 rms(broyden)= 0.14566E+02
rms(prec ) = 0.14744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
1.4186 1.4186 0.6229 0.6229 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3023.89033516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.61926889
PAW double counting = 2342155.09047307 -2341603.03245280
entropy T*S EENTRO = -0.11678273
eigenvalues EBANDS = -715.07632767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.22293434 eV
energy without entropy = 436.33971707 energy(sigma->0) = 436.26186192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3591330E+01 (-0.2610817E+01)
number of electron 135.9999997 magnetization 0.0434963
augmentation part -7.8018730 magnetization 0.7942294
Broyden mixing:
rms(total) = 0.24382E+02 rms(broyden)= 0.24382E+02
rms(prec ) = 0.24450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
1.4386 1.4386 0.5139 0.5139 0.5861 0.4151 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3015.17334849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.00638384
PAW double counting = 2422511.04663816 -2421959.07210145
entropy T*S EENTRO = -0.05524025
eigenvalues EBANDS = -719.79292844
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.81426421 eV
energy without entropy = 439.86950446 energy(sigma->0) = 439.83267763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.5877958E+01 (-0.3383383E+01)
number of electron 135.9999983 magnetization 0.0326821
augmentation part -8.9809273 magnetization -0.1148717
Broyden mixing:
rms(total) = 0.12499E+02 rms(broyden)= 0.12499E+02
rms(prec ) = 0.12730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.4051 1.4051 0.7137 0.7137 0.5778 0.4291 0.4291 0.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3014.05028674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.43511992
PAW double counting = 2120245.02397507 -2119693.00761403
entropy T*S EENTRO = 0.02679967
eigenvalues EBANDS = -727.48907662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.93630596 eV
energy without entropy = 433.90950628 energy(sigma->0) = 433.92737273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6157369E+01 (-0.2613132E+01)
number of electron 135.9999985 magnetization 0.0314257
augmentation part -8.9268156 magnetization 0.1550518
Broyden mixing:
rms(total) = 0.93080E+01 rms(broyden)= 0.93080E+01
rms(prec ) = 0.95769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
1.4098 1.4098 0.6883 0.6883 0.5741 0.4191 0.4191 0.1561 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3025.18490314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.80426285
PAW double counting = 1974039.01640000 -1973486.90861306
entropy T*S EENTRO = -0.00914007
eigenvalues EBANDS = -709.88343447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.09367491 eV
energy without entropy = 440.10281499 energy(sigma->0) = 440.09672160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7027871E+00 (-0.1230862E+00)
number of electron 135.9999985 magnetization 0.0085521
augmentation part -8.9428753 magnetization 0.3416352
Broyden mixing:
rms(total) = 0.91428E+01 rms(broyden)= 0.91428E+01
rms(prec ) = 0.94087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
1.4258 1.4258 0.6674 0.6674 0.5694 0.4170 0.4170 0.1590 0.1346 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3023.88731833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.83072098
PAW double counting = 1964232.30620338 -1963680.18511242
entropy T*S EENTRO = -0.02242248
eigenvalues EBANDS = -710.45179571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.79646198 eV
energy without entropy = 440.81888446 energy(sigma->0) = 440.80393614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.9291948E-01 (-0.1207840E-01)
number of electron 135.9999985 magnetization 0.0904020
augmentation part -8.9423865 magnetization 0.4955758
Broyden mixing:
rms(total) = 0.89006E+01 rms(broyden)= 0.89006E+01
rms(prec ) = 0.91681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
1.4125 1.4125 0.6836 0.6836 0.3958 0.5568 0.4186 0.4186 0.1657 0.2019
0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3024.40673718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.77587391
PAW double counting = 1972911.92233665 -1972359.82682444
entropy T*S EENTRO = -0.03544590
eigenvalues EBANDS = -709.85570227
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.88938146 eV
energy without entropy = 440.92482736 energy(sigma->0) = 440.90119676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.9472975E-01 (-0.6320174E-01)
number of electron 135.9999985 magnetization -0.3378475
augmentation part -8.9450845 magnetization -0.2725170
Broyden mixing:
rms(total) = 0.84997E+01 rms(broyden)= 0.84997E+01
rms(prec ) = 0.87852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.4181 1.4181 0.7012 0.7012 0.7035 0.7035 0.5498 0.4301 0.4301 0.2795
0.2795 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3022.36631994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.87671348
PAW double counting = 1941487.18345569 -1940935.03146054
entropy T*S EENTRO = -0.02327348
eigenvalues EBANDS = -711.76920555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.98411121 eV
energy without entropy = 441.00738469 energy(sigma->0) = 440.99186904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.9041996E+01 (-0.1207787E+02)
number of electron 135.9999984 magnetization -0.1612778
augmentation part -8.9422816 magnetization 1.8880927
Broyden mixing:
rms(total) = 0.93735E+01 rms(broyden)= 0.93735E+01
rms(prec ) = 0.95961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
1.4199 1.4199 0.6943 0.6943 0.5567 0.5567 0.3919 0.5523 0.4269 0.4269
0.2824 0.2824 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3028.05609739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.81765169
PAW double counting = 2010124.29817424 -2009572.24311463
entropy T*S EENTRO = -0.07381683
eigenvalues EBANDS = -701.94901503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 450.02610719 eV
energy without entropy = 450.09992402 energy(sigma->0) = 450.05071280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7268157E+01 (-0.6608107E+00)
number of electron 135.9999984 magnetization -0.2512348
augmentation part -8.9591857 magnetization 0.3890082
Broyden mixing:
rms(total) = 0.11039E+02 rms(broyden)= 0.11039E+02
rms(prec ) = 0.11255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
1.4318 1.4318 0.6331 0.6331 0.6656 0.6656 0.5497 0.5497 0.5777 0.4223
0.4223 0.2989 0.2989 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3028.80378583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.65162873
PAW double counting = 2037583.23150407 -2037031.20396240
entropy T*S EENTRO = -0.05024537
eigenvalues EBANDS = -705.63156045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.75794981 eV
energy without entropy = 442.80819518 energy(sigma->0) = 442.77469827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1129519E+01 (-0.1639902E+00)
number of electron 135.9999983 magnetization -0.4826470
augmentation part -8.9741773 magnetization 0.5938746
Broyden mixing:
rms(total) = 0.12099E+02 rms(broyden)= 0.12099E+02
rms(prec ) = 0.12294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.4315 1.4315 0.7786 0.7786 0.6145 0.6145 0.6602 0.6602 0.5680 0.4286
0.4286 0.2995 0.2995 0.1796 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3029.67456310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.22718558
PAW double counting = 2048421.93536036 -2047869.91025028
entropy T*S EENTRO = -0.03903090
eigenvalues EBANDS = -705.32352827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.62843075 eV
energy without entropy = 441.66746165 energy(sigma->0) = 441.64144105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1044896E+00 (-0.9026743E+00)
number of electron 135.9999984 magnetization -0.5723600
augmentation part -8.9517890 magnetization 1.1734990
Broyden mixing:
rms(total) = 0.12311E+02 rms(broyden)= 0.12311E+02
rms(prec ) = 0.12511E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.4306 1.4306 0.7324 0.6016 0.6016 0.5803 0.5803 0.6535 0.6535 0.5669
0.4299 0.4299 0.3059 0.3059 0.1818 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3030.32326840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.67114664
PAW double counting = 2041145.79764852 -2040593.75948889
entropy T*S EENTRO = -0.01619666
eigenvalues EBANDS = -704.37123528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.52394117 eV
energy without entropy = 441.54013783 energy(sigma->0) = 441.52934005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1982593E+01 (-0.2935290E+00)
number of electron 135.9999984 magnetization -0.4696032
augmentation part -8.9463909 magnetization 1.3922374
Broyden mixing:
rms(total) = 0.11940E+02 rms(broyden)= 0.11940E+02
rms(prec ) = 0.12133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
1.4298 1.4298 0.8059 0.6340 0.6340 0.5845 0.5845 0.6542 0.6542 0.5660
0.4295 0.4295 0.3057 0.3057 0.1822 0.2030 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3030.26273589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.20293242
PAW double counting = 2029795.60537651 -2029243.55102375
entropy T*S EENTRO = -0.03837664
eigenvalues EBANDS = -702.91140190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.50653443 eV
energy without entropy = 443.54491108 energy(sigma->0) = 443.51932665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.9939822E+00 (-0.2588774E+00)
number of electron 135.9999984 magnetization -0.6955886
augmentation part -8.9538203 magnetization 0.9348066
Broyden mixing:
rms(total) = 0.12193E+02 rms(broyden)= 0.12193E+02
rms(prec ) = 0.12389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
1.4276 1.4276 0.9841 0.9841 0.6482 0.6482 0.6636 0.6636 0.5100 0.5100
0.5605 0.4296 0.4296 0.3126 0.3126 0.1810 0.2327 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3029.41165430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.46360593
PAW double counting = 2036617.30030910 -2036065.25209804
entropy T*S EENTRO = -0.01801220
eigenvalues EBANDS = -704.51001492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.51255223 eV
energy without entropy = 442.53056442 energy(sigma->0) = 442.51855629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4755220E+01 (-0.4305410E+01)
number of electron 135.9999983 magnetization -0.6734654
augmentation part -8.9713503 magnetization 2.0898386
Broyden mixing:
rms(total) = 0.11107E+02 rms(broyden)= 0.11107E+02
rms(prec ) = 0.11308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
1.4265 1.4265 0.7970 0.7970 0.5688 0.6085 0.6085 0.6666 0.6666 0.5581
0.4691 0.4691 0.4280 0.4280 0.3191 0.3191 0.1811 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3031.18725824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.82753727
PAW double counting = 2013656.80693195 -2013104.74823161
entropy T*S EENTRO = -0.03297308
eigenvalues EBANDS = -699.61078826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.26777201 eV
energy without entropy = 447.30074509 energy(sigma->0) = 447.27876303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.6291553E+00 (-0.2115328E+00)
number of electron 135.9999984 magnetization -0.9615690
augmentation part -8.9486952 magnetization 1.6218654
Broyden mixing:
rms(total) = 0.10542E+02 rms(broyden)= 0.10542E+02
rms(prec ) = 0.10745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.2407 1.2407 1.4209 1.4209 0.7267 0.7267 0.6649 0.6649 0.6950 0.6950
0.5384 0.4270 0.4270 0.4231 0.4231 0.3430 0.3430 0.1811 0.2616 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3030.80414911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.08628084
PAW double counting = 2013889.39374556 -2013337.33331687
entropy T*S EENTRO = -0.04642491
eigenvalues EBANDS = -700.35258570
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.63861667 eV
energy without entropy = 446.68504157 energy(sigma->0) = 446.65409163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1026479E+02 (-0.1933012E+01)
number of electron 135.9999997 magnetization -1.0107055
augmentation part -8.2212147 magnetization 1.4222831
Broyden mixing:
rms(total) = 0.93598E+01 rms(broyden)= 0.93595E+01
rms(prec ) = 0.94543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
1.2621 1.2621 1.4207 1.4207 0.7388 0.7388 0.6695 0.6695 0.6943 0.6943
0.5384 0.4300 0.4300 0.4236 0.4236 0.3429 0.3429 0.1811 0.2617 0.2617
0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3029.87206862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12211949
PAW double counting = 1954803.74618675 -1954251.63705949
entropy T*S EENTRO = -0.09076364
eigenvalues EBANDS = -695.98839895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.90340507 eV
energy without entropy = 456.99416871 energy(sigma->0) = 456.93365962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1259538E+01 (-0.1384403E+00)
number of electron 135.9999998 magnetization -1.0058826
augmentation part -8.1965838 magnetization 1.4830867
Broyden mixing:
rms(total) = 0.82957E+01 rms(broyden)= 0.82957E+01
rms(prec ) = 0.83983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
1.2404 1.2404 1.4190 1.4190 0.7262 0.7262 0.6710 0.6710 0.6931 0.6931
0.5364 0.4319 0.4319 0.4260 0.4260 0.3408 0.3408 0.1811 0.2621 0.2621
0.1358 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3030.13803370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.18400728
PAW double counting = 1944165.07012168 -1943612.94993361
entropy T*S EENTRO = -0.08527022
eigenvalues EBANDS = -695.41756229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.16294310 eV
energy without entropy = 458.24821332 energy(sigma->0) = 458.19136650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.8235991E-01 (-0.5324295E-02)
number of electron 135.9999997 magnetization -1.0056513
augmentation part -8.1970750 magnetization 1.4657765
Broyden mixing:
rms(total) = 0.81999E+01 rms(broyden)= 0.81999E+01
rms(prec ) = 0.83036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
1.4201 1.4201 1.1006 1.1006 0.6366 0.6366 0.6779 0.6779 0.7003 0.7003
0.5275 0.4204 0.4204 0.4232 0.4232 0.2728 0.2728 0.3332 0.3332 0.2643
0.2643 0.1811 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3030.04418833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.25550144
PAW double counting = 1943805.34066468 -1943253.21873396
entropy T*S EENTRO = -0.08599732
eigenvalues EBANDS = -695.52328896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.08058319 eV
energy without entropy = 458.16658051 energy(sigma->0) = 458.10924896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1046759E-01 (-0.4033412E-03)
number of electron 135.9999997 magnetization -0.9862533
augmentation part -8.1967245 magnetization 1.4837612
Broyden mixing:
rms(total) = 0.81485E+01 rms(broyden)= 0.81485E+01
rms(prec ) = 0.82528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
1.4193 1.4193 1.1254 1.1254 0.6537 0.6537 0.6749 0.6749 0.7002 0.7002
0.5240 0.4224 0.4224 0.4232 0.4232 0.2483 0.2483 0.3366 0.3366 0.2640
0.2640 0.1811 0.1749 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3030.04814467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.26123000
PAW double counting = 1943936.47149109 -1943384.34965397
entropy T*S EENTRO = -0.08610910
eigenvalues EBANDS = -695.52386627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.07011560 eV
energy without entropy = 458.15622470 energy(sigma->0) = 458.09881864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.8186356E+00 (-0.9127534E-01)
number of electron 135.9999997 magnetization -0.8508942
augmentation part -8.2193450 magnetization 1.4121827
Broyden mixing:
rms(total) = 0.82342E+01 rms(broyden)= 0.82342E+01
rms(prec ) = 0.83331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
1.4197 1.4197 1.0158 1.0206 1.0206 0.6613 0.6613 0.6974 0.6974 0.5600
0.5600 0.3513 0.5188 0.4188 0.4188 0.4270 0.4270 0.3412 0.3412 0.2630
0.2630 0.1811 0.1770 0.1770 0.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3029.86899244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.97934153
PAW double counting = 1953194.94956040 -1952642.84979414
entropy T*S EENTRO = -0.08608294
eigenvalues EBANDS = -695.78149784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.25148003 eV
energy without entropy = 457.33756297 energy(sigma->0) = 457.28017435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3245210E+01 (-0.4385621E+00)
number of electron 135.9999996 magnetization -0.9941225
augmentation part -8.2684502 magnetization 0.4923090
Broyden mixing:
rms(total) = 0.85454E+01 rms(broyden)= 0.85453E+01
rms(prec ) = 0.86427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
1.3825 1.4470 1.4470 1.1949 1.1949 0.7695 0.7695 0.7121 0.7121 0.4481
0.4969 0.4969 0.2729 0.4282 0.4282 0.5014 0.4228 0.4228 0.4059 0.3430
0.2639 0.2639 0.1811 0.2419 0.2419 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3028.80979163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.36229448
PAW double counting = 1966667.44884162 -1966115.36781033
entropy T*S EENTRO = -0.06140385
eigenvalues EBANDS = -697.70890016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.00626969 eV
energy without entropy = 454.06767354 energy(sigma->0) = 454.02673764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.5622582E+01 (-0.2441238E+01)
number of electron 135.9999991 magnetization -0.9945719
augmentation part -8.2418390 magnetization 1.5717150
Broyden mixing:
rms(total) = 0.10156E+02 rms(broyden)= 0.10156E+02
rms(prec ) = 0.10234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
1.3418 1.4473 1.4473 1.1858 1.1858 0.7685 0.7685 0.7162 0.7162 0.4528
0.4912 0.4912 0.4296 0.4296 0.4934 0.4208 0.4208 0.4246 0.2757 0.3406
0.2640 0.2640 0.1811 0.2452 0.2452 0.0684 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3031.46004215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.94053843
PAW double counting = 2051550.79373027 -2050998.85208100
entropy T*S EENTRO = -0.04552615
eigenvalues EBANDS = -693.73431936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.62885170 eV
energy without entropy = 459.67437785 energy(sigma->0) = 459.64402708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8002031E-01 (-0.1024996E+00)
number of electron 135.9999991 magnetization -0.9958821
augmentation part -8.2426019 magnetization 1.5526270
Broyden mixing:
rms(total) = 0.10038E+02 rms(broyden)= 0.10038E+02
rms(prec ) = 0.10118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
1.3963 1.4414 1.4414 1.1930 1.1930 0.7705 0.7705 0.7270 0.7270 0.4582
0.5049 0.5049 0.4218 0.4218 0.4705 0.4210 0.4210 0.4341 0.2811 0.3419
0.2638 0.2638 0.1811 0.2440 0.2440 0.1088 0.1088 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3031.44053314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.92729244
PAW double counting = 2051111.51811570 -2050559.57565276
entropy T*S EENTRO = -0.04432902
eigenvalues EBANDS = -693.84910547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.54883138 eV
energy without entropy = 459.59316041 energy(sigma->0) = 459.56360772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.7881772E+00 (-0.8021077E-01)
number of electron 135.9999990 magnetization -0.9946566
augmentation part -8.2472904 magnetization 1.6220689
Broyden mixing:
rms(total) = 0.99318E+01 rms(broyden)= 0.99318E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
1.4096 1.4418 1.4418 1.1990 1.1990 0.7695 0.7695 0.7290 0.7290 0.4958
0.5103 0.5103 0.4250 0.4250 0.4549 0.4549 0.4208 0.4208 0.2785 0.3403
0.2640 0.2640 0.1811 0.2443 0.2443 0.2240 0.2240 0.0905 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3029.69440217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.50106546
PAW double counting = 2048459.84756201 -2047907.87708178
entropy T*S EENTRO = -0.02667309
eigenvalues EBANDS = -695.27895949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.33700855 eV
energy without entropy = 460.36368164 energy(sigma->0) = 460.34589958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7194522E-01 (-0.5535715E-02)
number of electron 135.9999990 magnetization -1.1446253
augmentation part -8.2411471 magnetization 1.4754203
Broyden mixing:
rms(total) = 0.97360E+01 rms(broyden)= 0.97360E+01
rms(prec ) = 0.98133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
1.2879 1.4569 1.4569 1.2428 1.2428 0.7851 0.7851 0.5888 0.7376 0.7376
0.4942 0.4942 0.3667 0.3667 0.2756 0.4310 0.4310 0.4345 0.4345 0.4187
0.4187 0.3543 0.2475 0.2475 0.2646 0.2646 0.1811 0.2442 0.0456 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3029.68012679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.45769407
PAW double counting = 2048050.05117387 -2047498.08038185
entropy T*S EENTRO = -0.02620734
eigenvalues EBANDS = -695.26543856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.40895377 eV
energy without entropy = 460.43516111 energy(sigma->0) = 460.41768955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2171615E+01 (-0.9886073E-01)
number of electron 135.9999990 magnetization -1.5150742
augmentation part -8.1937222 magnetization 1.1985731
Broyden mixing:
rms(total) = 0.96444E+01 rms(broyden)= 0.96443E+01
rms(prec ) = 0.97159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
1.3687 1.3687 1.4715 1.4715 1.1546 0.7105 0.7912 0.7912 0.6929 0.6929
0.5079 0.5079 0.5370 0.5370 0.2733 0.4186 0.4186 0.4308 0.4308 0.4277
0.4277 0.3640 0.3640 0.3427 0.2642 0.2642 0.1811 0.2509 0.2509 0.0456
0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3031.49866367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.86404894
PAW double counting = 2051996.39345760 -2051444.49806661
entropy T*S EENTRO = -0.01384203
eigenvalues EBANDS = -692.80589609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.58056880 eV
energy without entropy = 462.59441082 energy(sigma->0) = 462.58518280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8105870E+01 (-0.5265107E+00)
number of electron 135.9999994 magnetization -1.7252896
augmentation part -7.9322109 magnetization 1.2888504
Broyden mixing:
rms(total) = 0.86094E+01 rms(broyden)= 0.86089E+01
rms(prec ) = 0.86985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
1.4664 1.4664 1.1618 1.4914 1.4914 0.7348 0.8223 0.8223 0.5168 0.5168
0.6728 0.6728 0.5614 0.5614 0.2731 0.3803 0.3803 0.4605 0.4605 0.3985
0.3985 0.4086 0.3890 0.3890 0.3065 0.2656 0.2656 0.1811 0.2499 0.2499
0.0456 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3035.11909101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.71553580
PAW double counting = 2017303.02005275 -2016751.17975102
entropy T*S EENTRO = -0.01363955
eigenvalues EBANDS = -687.17322534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.68643855 eV
energy without entropy = 470.70007810 energy(sigma->0) = 470.69098507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5602404E+01 (-0.2810952E+00)
number of electron 135.9999993 magnetization -1.7780472
augmentation part -7.9355220 magnetization 1.1969503
Broyden mixing:
rms(total) = 0.75048E+01 rms(broyden)= 0.75047E+01
rms(prec ) = 0.75832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5871
1.4992 1.4992 1.1743 1.4878 1.4878 0.7490 0.8336 0.8336 0.5378 0.5378
0.6966 0.6966 0.5514 0.5514 0.2730 0.4696 0.4696 0.4061 0.4061 0.4601
0.4601 0.4205 0.4205 0.3653 0.3653 0.3393 0.2645 0.2645 0.1811 0.2488
0.2488 0.0456 0.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3036.51820582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.45539126
PAW double counting = 1988978.35462234 -1988426.52305005
entropy T*S EENTRO = -0.01524408
eigenvalues EBANDS = -684.42151736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.28884230 eV
energy without entropy = 476.30408638 energy(sigma->0) = 476.29392366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3361307E+01 (-0.4626579E+00)
number of electron 135.9999996 magnetization -1.7402514
augmentation part -7.8124176 magnetization 0.9254506
Broyden mixing:
rms(total) = 0.63426E+01 rms(broyden)= 0.63425E+01
rms(prec ) = 0.64304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5789
1.4990 1.4990 1.4931 1.4931 1.1538 0.7650 0.8385 0.8385 0.5446 0.5446
0.6990 0.6990 0.5535 0.5535 0.2730 0.4271 0.4271 0.4792 0.4792 0.4683
0.4683 0.4159 0.4159 0.3590 0.3590 0.3419 0.2493 0.2493 0.2643 0.2643
0.1811 0.2132 0.0456 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3035.18849392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.15178504
PAW double counting = 1937557.47378534 -1937005.60693736
entropy T*S EENTRO = 0.00188801
eigenvalues EBANDS = -686.46854976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.92753579 eV
energy without entropy = 472.92564778 energy(sigma->0) = 472.92690645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2731603E+01 (-0.3115927E+00)
number of electron 135.9999996 magnetization -2.0013899
augmentation part -7.7987417 magnetization 0.5424707
Broyden mixing:
rms(total) = 0.57724E+01 rms(broyden)= 0.57724E+01
rms(prec ) = 0.58452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
1.5344 1.5344 1.1452 1.4913 1.4913 0.7537 0.8705 0.8705 0.5425 0.5425
0.6376 0.6376 0.7328 0.7328 0.3326 0.2729 0.5096 0.5096 0.4146 0.4146
0.4603 0.4603 0.4077 0.4077 0.4240 0.4240 0.3506 0.3310 0.2646 0.2646
0.1811 0.2493 0.2493 0.0456 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 114.77984083
-Hartree energ DENC = -3034.46909010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.98012481
PAW double counting = 1915383.38237745 -1914831.52281230
entropy T*S EENTRO = 0.01490493
eigenvalues EBANDS = -688.09695094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.19593275 eV
energy without entropy = 470.18102782 energy(sigma->0) = 470.19096444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 ### ### ### |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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