vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.17 14:36:42
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.687 0.463 0.594- 2 1.04 3 1.05
2 0.710 0.458 0.656- 1 1.04
3 0.726 0.449 0.550- 1 1.05
4 0.152 0.517 0.368- 25 1.10
5 0.208 0.610 0.368- 25 1.10
6 0.222 0.519 0.293- 25 1.10
7 0.112 0.548 0.658- 26 1.10
8 0.151 0.637 0.598- 26 1.11
9 0.108 0.551 0.539- 26 1.11
10 0.420 0.430 0.295- 27 1.10
11 0.420 0.340 0.373- 27 1.11
12 0.347 0.409 0.360- 27 1.11
13 0.536 0.278 0.573- 28 1.10
14 0.535 0.349 0.478- 28 1.10
15 0.562 0.392 0.582- 28 1.10
16 0.248 0.689 0.505- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.331 0.655 0.478- 29 1.10
19 0.442 0.621 0.559- 30 1.10
20 0.451 0.557 0.658- 30 1.10
21 0.514 0.554 0.575- 30 1.10
22 0.326 0.444 0.642- 24 1.11
23 0.311 0.377 0.547- 24 1.11
24 0.329 0.444 0.568- 22 1.11 23 1.11 32 1.87 31 1.88
25 0.205 0.537 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.140 0.565 0.597- 7 1.10 9 1.11 8 1.11 34 1.42
27 0.402 0.409 0.361- 10 1.10 11 1.11 12 1.11 35 1.42
28 0.526 0.347 0.550- 14 1.10 15 1.10 13 1.10 36 1.43
29 0.289 0.645 0.525- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.460 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.419 0.458 0.535- 35 1.66 36 1.66 30 1.86 24 1.88
32 0.264 0.524 0.527- 33 1.67 34 1.67 24 1.87 29 1.88
33 0.245 0.490 0.423- 25 1.42 32 1.67
34 0.199 0.512 0.595- 26 1.42 32 1.67
35 0.427 0.469 0.426- 27 1.42 31 1.66
36 0.458 0.366 0.570- 28 1.43 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.686613100 0.463358430 0.593958480
0.710088430 0.458245080 0.655632020
0.725763080 0.449150570 0.549804740
0.151923900 0.516767120 0.367725210
0.208334250 0.609629990 0.367795840
0.221539190 0.518696220 0.293110410
0.111585600 0.547929020 0.657507560
0.150964930 0.636685430 0.597993040
0.107577330 0.550507190 0.538546740
0.420342410 0.429752640 0.294851770
0.419582510 0.339632820 0.372939680
0.346845370 0.408642310 0.359818630
0.535824640 0.277915490 0.572704120
0.534812770 0.349039380 0.478151200
0.562062080 0.391803460 0.582069300
0.247851870 0.688941800 0.504519100
0.305721140 0.666220290 0.591052450
0.330511290 0.655289320 0.477558640
0.441992060 0.620871170 0.559011580
0.451317050 0.557424350 0.658271430
0.513974080 0.553584890 0.574687850
0.325882290 0.444500000 0.641570420
0.311402070 0.377019670 0.547359660
0.328759950 0.443968510 0.567915250
0.204804420 0.536522320 0.360689760
0.139772570 0.564547780 0.596744870
0.402167900 0.408502490 0.360865800
0.526035880 0.346541280 0.550225190
0.289033350 0.644605820 0.524566950
0.459567270 0.556850990 0.585621080
0.418665130 0.457646640 0.535224900
0.263823350 0.524049040 0.526655920
0.245480380 0.490472170 0.423425300
0.198834340 0.511742400 0.595376270
0.427082000 0.469094240 0.425640030
0.457718050 0.366176570 0.570318440
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
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.68661310 0.46335843 0.59395848
0.71008843 0.45824508 0.65563202
0.72576308 0.44915057 0.54980474
0.15192390 0.51676712 0.36772521
0.20833425 0.60962999 0.36779584
0.22153919 0.51869622 0.29311041
0.11158560 0.54792902 0.65750756
0.15096493 0.63668543 0.59799304
0.10757733 0.55050719 0.53854674
0.42034241 0.42975264 0.29485177
0.41958251 0.33963282 0.37293968
0.34684537 0.40864231 0.35981863
0.53582464 0.27791549 0.57270412
0.53481277 0.34903938 0.47815120
0.56206208 0.39180346 0.58206930
0.24785187 0.68894180 0.50451910
0.30572114 0.66622029 0.59105245
0.33051129 0.65528932 0.47755864
0.44199206 0.62087117 0.55901158
0.45131705 0.55742435 0.65827143
0.51397408 0.55358489 0.57468785
0.32588229 0.44450000 0.64157042
0.31140207 0.37701967 0.54735966
0.32875995 0.44396851 0.56791525
0.20480442 0.53652232 0.36068976
0.13977257 0.56454778 0.59674487
0.40216790 0.40850249 0.36086580
0.52603588 0.34654128 0.55022519
0.28903335 0.64460582 0.52456695
0.45956727 0.55685099 0.58562108
0.41866513 0.45764664 0.53522490
0.26382335 0.52404904 0.52665592
0.24548038 0.49047217 0.42342530
0.19883434 0.51174240 0.59537627
0.42708200 0.46909424 0.42564003
0.45771805 0.36617657 0.57031844
position of ions in cartesian coordinates (Angst):
13.73226200 6.95037645 8.90937720
14.20176860 6.87367620 9.83448030
14.51526160 6.73725855 8.24707110
3.03847800 7.75150680 5.51587815
4.16668500 9.14444985 5.51693760
4.43078380 7.78044330 4.39665615
2.23171200 8.21893530 9.86261340
3.01929860 9.55028145 8.96989560
2.15154660 8.25760785 8.07820110
8.40684820 6.44628960 4.42277655
8.39165020 5.09449230 5.59409520
6.93690740 6.12963465 5.39727945
10.71649280 4.16873235 8.59056180
10.69625540 5.23559070 7.17226800
11.24124160 5.87705190 8.73103950
4.95703740 10.33412700 7.56778650
6.11442280 9.99330435 8.86578675
6.61022580 9.82933980 7.16337960
8.83984120 9.31306755 8.38517370
9.02634100 8.36136525 9.87407145
10.27948160 8.30377335 8.62031775
6.51764580 6.66750000 9.62355630
6.22804140 5.65529505 8.21039490
6.57519900 6.65952765 8.51872875
4.09608840 8.04783480 5.41034640
2.79545140 8.46821670 8.95117305
8.04335800 6.12753735 5.41298700
10.52071760 5.19811920 8.25337785
5.78066700 9.66908730 7.86850425
9.19134540 8.35276485 8.78431620
8.37330260 6.86469960 8.02837350
5.27646700 7.86073560 7.89983880
4.90960760 7.35708255 6.35137950
3.97668680 7.67613600 8.93064405
8.54164000 7.03641360 6.38460045
9.15436100 5.49264855 8.55477660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 2259 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6884333E+03 (-0.2068665E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8307.17406959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06252480
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02426899
eigenvalues EBANDS = -543.17958993
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.43332823 eV
energy without entropy = 688.40905923 energy(sigma->0) = 688.42523856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5832926E+03 (-0.5253589E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8307.17406959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06252480
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00388628
eigenvalues EBANDS = -1126.44402118
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.14074170 eV
energy without entropy = 105.14462798 energy(sigma->0) = 105.14203713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2514706E+03 (-0.2494164E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8307.17406959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06252480
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02012361
eigenvalues EBANDS = -1377.93864783
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.32987506 eV
energy without entropy = -146.34999867 energy(sigma->0) = -146.33658293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2288330E+02 (-0.2276294E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8307.17406959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06252480
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01395088
eigenvalues EBANDS = -1400.81577948
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.21317944 eV
energy without entropy = -169.22713032 energy(sigma->0) = -169.21782973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4948457E+00 (-0.4936388E+00)
number of electron 87.0000014 magnetization 30.9695109
augmentation part 4.2625937 magnetization 30.1096750
Broyden mixing:
rms(total) = 0.41782E+01 rms(broyden)= 0.41755E+01
rms(prec ) = 0.43504E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8307.17406959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06252480
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01446685
eigenvalues EBANDS = -1401.31114113
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.70802511 eV
energy without entropy = -169.72249197 energy(sigma->0) = -169.71284740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9968865E+02 (-0.2438936E+02)
number of electron 87.0000018 magnetization 26.4491117
augmentation part 3.8654943 magnetization 25.1414310
Broyden mixing:
rms(total) = 0.20341E+01 rms(broyden)= 0.20330E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8509.86595341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.19211105
PAW double counting = 4231.58447536 -4211.10727011
entropy T*S EENTRO = 0.01906496
eigenvalues EBANDS = -1193.81164071
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.01937969 eV
energy without entropy = -70.03844465 energy(sigma->0) = -70.02573467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4981096E+02 (-0.3992076E+01)
number of electron 87.0000018 magnetization 22.4380434
augmentation part 3.5907278 magnetization 21.1964133
Broyden mixing:
rms(total) = 0.12880E+01 rms(broyden)= 0.12877E+01
rms(prec ) = 0.13266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
1.0527 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8615.93181150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.63525987
PAW double counting = 5738.41124504 -5718.68369680
entropy T*S EENTRO = 0.01712110
eigenvalues EBANDS = -1101.24829265
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.83034177 eV
energy without entropy = -119.84746286 energy(sigma->0) = -119.83604880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1513999E+02 (-0.6684331E+00)
number of electron 87.0000018 magnetization 16.8766330
augmentation part 3.5716807 magnetization 15.7101348
Broyden mixing:
rms(total) = 0.82569E+00 rms(broyden)= 0.82562E+00
rms(prec ) = 0.84974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.7209 1.1229 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8656.77444855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.82056590
PAW double counting = 6649.56118750 -6629.71752152
entropy T*S EENTRO = 0.02005848
eigenvalues EBANDS = -1066.85000751
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.97033253 eV
energy without entropy = -134.99039100 energy(sigma->0) = -134.97701868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2958113E+02 (-0.1303625E+01)
number of electron 87.0000018 magnetization 13.7426444
augmentation part 3.5868416 magnetization 12.6356437
Broyden mixing:
rms(total) = 0.40997E+00 rms(broyden)= 0.40980E+00
rms(prec ) = 0.42055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
2.2049 1.3263 0.7606 0.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8693.90862033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.97119890
PAW double counting = 7466.29380635 -7446.27424607
entropy T*S EENTRO = 0.02885769
eigenvalues EBANDS = -1038.63229558
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.55146587 eV
energy without entropy = -164.58032356 energy(sigma->0) = -164.56108510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1194704E+02 (-0.5837318E+00)
number of electron 87.0000018 magnetization 10.2145061
augmentation part 3.5598743 magnetization 9.1251038
Broyden mixing:
rms(total) = 0.31222E+00 rms(broyden)= 0.31210E+00
rms(prec ) = 0.32151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
1.9234 1.9234 0.8396 0.8396 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8708.31706197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.11347585
PAW double counting = 7614.63253582 -7594.56233243
entropy T*S EENTRO = 0.03518142
eigenvalues EBANDS = -1028.37013852
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.49850666 eV
energy without entropy = -176.53368808 energy(sigma->0) = -176.51023380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7447470E+01 (-0.3715822E+00)
number of electron 87.0000018 magnetization 6.3431302
augmentation part 3.5359432 magnetization 5.3085742
Broyden mixing:
rms(total) = 0.20920E+00 rms(broyden)= 0.20911E+00
rms(prec ) = 0.21518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
2.6020 2.6020 1.1793 0.8670 0.7148 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8710.31818273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.32758144
PAW double counting = 7509.04652675 -7488.89977382
entropy T*S EENTRO = 0.03149444
eigenvalues EBANDS = -1028.10345587
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.94597661 eV
energy without entropy = -183.97747106 energy(sigma->0) = -183.95647476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4409621E+01 (-0.2355838E+00)
number of electron 87.0000018 magnetization 5.0295460
augmentation part 3.5290087 magnetization 4.0624035
Broyden mixing:
rms(total) = 0.14012E+00 rms(broyden)= 0.13997E+00
rms(prec ) = 0.14520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
3.0668 2.4887 1.2444 0.7759 0.6446 0.7186 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8712.57049810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68256574
PAW double counting = 7428.48269624 -7408.25120008
entropy T*S EENTRO = 0.03000883
eigenvalues EBANDS = -1026.69900311
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.35559731 eV
energy without entropy = -188.38560614 energy(sigma->0) = -188.36560025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.9647231E+00 (-0.2161758E-01)
number of electron 87.0000018 magnetization 3.4608893
augmentation part 3.5269822 magnetization 2.4811816
Broyden mixing:
rms(total) = 0.92805E-01 rms(broyden)= 0.92774E-01
rms(prec ) = 0.96919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
4.2319 2.3024 1.3286 0.8543 0.8543 0.8421 0.6191 0.7322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.12711171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.84633692
PAW double counting = 7407.23751576 -7387.00745490
entropy T*S EENTRO = 0.03673006
eigenvalues EBANDS = -1025.27616974
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.32032044 eV
energy without entropy = -189.35705049 energy(sigma->0) = -189.33256379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1019778E+01 (-0.2256579E-01)
number of electron 87.0000018 magnetization 2.7962745
augmentation part 3.5313106 magnetization 1.8489824
Broyden mixing:
rms(total) = 0.75887E-01 rms(broyden)= 0.75738E-01
rms(prec ) = 0.81162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
4.6075 2.1162 1.7426 0.9657 0.9657 0.6984 0.6177 0.6749 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.21914585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.79919672
PAW double counting = 7367.45611003 -7347.22045151
entropy T*S EENTRO = 0.03499453
eigenvalues EBANDS = -1025.16063563
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.34009853 eV
energy without entropy = -190.37509307 energy(sigma->0) = -190.35176338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3693101E+00 (-0.5650654E-02)
number of electron 87.0000018 magnetization 1.9955695
augmentation part 3.5309753 magnetization 1.0639133
Broyden mixing:
rms(total) = 0.44851E-01 rms(broyden)= 0.44768E-01
rms(prec ) = 0.47378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
5.3087 2.0013 2.0013 1.1456 0.9379 0.9379 0.6877 0.6196 0.6806 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8715.06657977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.45885915
PAW double counting = 7363.65836181 -7343.43627432
entropy T*S EENTRO = 0.03714643
eigenvalues EBANDS = -1024.33075509
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.70940863 eV
energy without entropy = -190.74655506 energy(sigma->0) = -190.72179077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5776746E+00 (-0.3912704E-02)
number of electron 87.0000018 magnetization 1.4943190
augmentation part 3.5283483 magnetization 0.5710118
Broyden mixing:
rms(total) = 0.29798E-01 rms(broyden)= 0.29777E-01
rms(prec ) = 0.31748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
5.7792 2.2982 2.2982 1.3006 1.1593 0.6691 0.6691 0.8318 0.8318 0.6693
0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.85033146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.83169398
PAW double counting = 7345.26286663 -7325.04474175
entropy T*S EENTRO = 0.03702468
eigenvalues EBANDS = -1024.49342851
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.28708325 eV
energy without entropy = -191.32410793 energy(sigma->0) = -191.29942481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3897379E+00 (-0.1604829E-02)
number of electron 87.0000018 magnetization 1.2399945
augmentation part 3.5256246 magnetization 0.3297884
Broyden mixing:
rms(total) = 0.17407E-01 rms(broyden)= 0.17355E-01
rms(prec ) = 0.18912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
6.2488 2.5087 2.5087 1.3670 1.0188 1.0188 0.6490 0.6490 0.8784 0.7979
0.6371 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.99392254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46025723
PAW double counting = 7353.69635602 -7333.48243417
entropy T*S EENTRO = 0.03707226
eigenvalues EBANDS = -1024.36398307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67682111 eV
energy without entropy = -191.71389337 energy(sigma->0) = -191.68917853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2225436E+00 (-0.4689603E-03)
number of electron 87.0000018 magnetization 1.0774815
augmentation part 3.5271033 magnetization 0.1760520
Broyden mixing:
rms(total) = 0.98609E-02 rms(broyden)= 0.98417E-02
rms(prec ) = 0.10791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
6.6388 2.9384 2.3678 1.3689 1.3689 1.3124 0.6545 0.6545 0.8683 0.8683
0.7272 0.6480 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.53377645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.20979273
PAW double counting = 7354.35474518 -7334.13749256
entropy T*S EENTRO = 0.03720447
eigenvalues EBANDS = -1024.79967123
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.89936470 eV
energy without entropy = -191.93656917 energy(sigma->0) = -191.91176619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1560780E+00 (-0.2864080E-03)
number of electron 87.0000018 magnetization 1.0288788
augmentation part 3.5284777 magnetization 0.1337717
Broyden mixing:
rms(total) = 0.64302E-02 rms(broyden)= 0.64140E-02
rms(prec ) = 0.71965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
6.8345 3.4067 2.2160 1.8205 1.5682 0.9625 0.9625 0.6493 0.6493 0.8325
0.8325 0.6895 0.6590 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.02479081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02941801
PAW double counting = 7358.07104127 -7337.84940500
entropy T*S EENTRO = 0.03723372
eigenvalues EBANDS = -1025.28877307
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.05544272 eV
energy without entropy = -192.09267644 energy(sigma->0) = -192.06785396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6907190E-01 (-0.7158119E-04)
number of electron 87.0000018 magnetization 1.0114346
augmentation part 3.5275810 magnetization 0.1189719
Broyden mixing:
rms(total) = 0.31962E-02 rms(broyden)= 0.31841E-02
rms(prec ) = 0.38145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
6.9564 3.6069 2.1466 2.1466 1.5433 1.0515 1.0515 0.6511 0.6511 0.9098
0.9098 0.7734 0.7037 0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.00944185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96730543
PAW double counting = 7363.28233235 -7343.06106206
entropy T*S EENTRO = 0.03720997
eigenvalues EBANDS = -1025.31069162
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12451462 eV
energy without entropy = -192.16172459 energy(sigma->0) = -192.13691794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1449298E-01 (-0.2732341E-04)
number of electron 87.0000018 magnetization 1.0029109
augmentation part 3.5267442 magnetization 0.1118625
Broyden mixing:
rms(total) = 0.20569E-02 rms(broyden)= 0.20470E-02
rms(prec ) = 0.25568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
7.0311 3.7413 2.2469 2.2469 1.5029 1.0228 1.0228 1.0063 1.0063 0.6525
0.6525 0.7840 0.7840 0.7025 0.6247 0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.97484557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95442614
PAW double counting = 7364.03406176 -7343.81331689
entropy T*S EENTRO = 0.03718523
eigenvalues EBANDS = -1025.34635143
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13900760 eV
energy without entropy = -192.17619283 energy(sigma->0) = -192.15140267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4029031E-02 ( 0.3114787E-06)
number of electron 87.0000018 magnetization 0.9969254
augmentation part 3.5268528 magnetization 0.1071248
Broyden mixing:
rms(total) = 0.13171E-02 rms(broyden)= 0.13111E-02
rms(prec ) = 0.17444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
7.0790 3.8733 2.3280 2.3280 1.7293 1.1918 1.1918 1.0191 1.0191 0.6519
0.6519 0.8522 0.8522 0.7552 0.6740 0.6194 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.88191817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94695120
PAW double counting = 7363.39845170 -7343.17740142
entropy T*S EENTRO = 0.03719989
eigenvalues EBANDS = -1025.43615300
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14303663 eV
energy without entropy = -192.18023652 energy(sigma->0) = -192.15543659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1748961E-02 ( 0.8475948E-06)
number of electron 87.0000018 magnetization 0.9953085
augmentation part 3.5270978 magnetization 0.1066891
Broyden mixing:
rms(total) = 0.65431E-03 rms(broyden)= 0.64776E-03
rms(prec ) = 0.10147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
7.1110 3.9947 2.3995 2.3995 1.8107 1.2940 1.2940 1.0280 1.0280 0.6517
0.6517 0.8622 0.8622 0.8095 0.7193 0.6501 0.6162 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.79477597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94232030
PAW double counting = 7362.96681795 -7342.74566622
entropy T*S EENTRO = 0.03721603
eigenvalues EBANDS = -1025.52053085
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14478559 eV
energy without entropy = -192.18200162 energy(sigma->0) = -192.15719093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3034105E-03 ( 0.8369209E-05)
number of electron 87.0000018 magnetization 0.9942566
augmentation part 3.5271021 magnetization 0.1063037
Broyden mixing:
rms(total) = 0.48235E-03 rms(broyden)= 0.47957E-03
rms(prec ) = 0.77593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
7.1359 4.0816 2.7268 2.1311 2.0102 1.4111 1.4111 1.0427 1.0427 0.9406
0.9406 0.6519 0.6519 0.8591 0.7363 0.7363 0.6625 0.6153 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.76434658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94127430
PAW double counting = 7362.69151615 -7342.47058184
entropy T*S EENTRO = 0.03721316
eigenvalues EBANDS = -1025.54999736
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14508900 eV
energy without entropy = -192.18230216 energy(sigma->0) = -192.15749339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.4738988E-03 ( 0.7681346E-05)
number of electron 87.0000018 magnetization 0.9939321
augmentation part 3.5270968 magnetization 0.1069698
Broyden mixing:
rms(total) = 0.31382E-03 rms(broyden)= 0.30883E-03
rms(prec ) = 0.49031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
7.1641 4.1944 3.3367 2.3092 2.3092 1.4414 1.4414 1.0351 1.0351 1.1266
0.6519 0.6519 0.9817 0.8545 0.8545 0.7915 0.6880 0.6349 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.72395607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93961739
PAW double counting = 7362.25308129 -7342.03238102
entropy T*S EENTRO = 0.03721335
eigenvalues EBANDS = -1025.58897101
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14556290 eV
energy without entropy = -192.18277624 energy(sigma->0) = -192.15796735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.4454035E-03 ( 0.9040035E-05)
number of electron 87.0000018 magnetization 0.9936744
augmentation part 3.5271008 magnetization 0.1075160
Broyden mixing:
rms(total) = 0.23963E-03 rms(broyden)= 0.23456E-03
rms(prec ) = 0.33092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
7.1964 4.4329 3.7549 2.3789 2.3789 1.5091 1.5091 1.0385 1.0385 0.6518
0.6518 1.0921 1.0921 0.8610 0.8610 0.9132 0.6938 0.6938 0.6402 0.6130
0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.70079056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93850664
PAW double counting = 7362.13452441 -7341.91389255
entropy T*S EENTRO = 0.03721950
eigenvalues EBANDS = -1025.61140891
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14600830 eV
energy without entropy = -192.18322780 energy(sigma->0) = -192.15841480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2651648E-03 ( 0.9997579E-05)
number of electron 87.0000018 magnetization 0.9935871
augmentation part 3.5271085 magnetization 0.1079222
Broyden mixing:
rms(total) = 0.16700E-03 rms(broyden)= 0.16357E-03
rms(prec ) = 0.22545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
7.2865 5.4107 3.9824 2.4767 2.4767 1.6901 1.6901 1.2495 1.2495 1.0266
1.0266 0.6519 0.6519 0.9077 0.9077 0.8299 0.8299 0.7699 0.6759 0.6227
0.6227 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.68898937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93753636
PAW double counting = 7362.15486358 -7341.93417972
entropy T*S EENTRO = 0.03722087
eigenvalues EBANDS = -1025.62255836
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14627347 eV
energy without entropy = -192.18349434 energy(sigma->0) = -192.15868042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2166975E-03 ( 0.1006922E-04)
number of electron 87.0000018 magnetization 0.9934970
augmentation part 3.5271027 magnetization 0.1084033
Broyden mixing:
rms(total) = 0.11775E-03 rms(broyden)= 0.11248E-03
rms(prec ) = 0.14328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
7.7336 6.5778 4.0726 2.5454 2.5454 1.8012 1.8012 1.3033 1.3033 1.0281
1.0281 0.6519 0.6519 0.9773 0.9773 0.8481 0.8481 0.7808 0.7161 0.6516
0.6100 0.6250 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.68505008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93693556
PAW double counting = 7362.31439921 -7342.09367089
entropy T*S EENTRO = 0.03722097
eigenvalues EBANDS = -1025.62615810
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14649016 eV
energy without entropy = -192.18371113 energy(sigma->0) = -192.15889715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2931150E-04 ( 0.1036219E-04)
number of electron 87.0000018 magnetization 0.9933572
augmentation part 3.5271007 magnetization 0.1084474
Broyden mixing:
rms(total) = 0.71195E-04 rms(broyden)= 0.68868E-04
rms(prec ) = 0.93762E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7893
8.2918 6.8229 4.1263 2.5758 2.5758 1.8543 1.8543 1.4130 1.4130 1.0320
1.0320 0.6519 0.6519 1.0410 1.0410 0.8597 0.8597 0.8791 0.7283 0.7283
0.6617 0.6212 0.6212 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.68715444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93687511
PAW double counting = 7362.36148643 -7342.14074788
entropy T*S EENTRO = 0.03722144
eigenvalues EBANDS = -1025.62403331
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14651948 eV
energy without entropy = -192.18374091 energy(sigma->0) = -192.15892662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1131975E-04 ( 0.1041875E-04)
number of electron 87.0000018 magnetization 0.9932753
augmentation part 3.5270970 magnetization 0.1085231
Broyden mixing:
rms(total) = 0.49990E-04 rms(broyden)= 0.48304E-04
rms(prec ) = 0.65273E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
8.5503 6.8806 4.2030 2.6101 2.6101 1.9734 1.9734 1.4304 1.4304 1.2798
1.0308 1.0308 1.1047 0.6519 0.6519 0.8771 0.8771 0.8335 0.7874 0.7874
0.6753 0.6400 0.6232 0.6232 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.69258998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93692283
PAW double counting = 7362.36557772 -7342.14484709
entropy T*S EENTRO = 0.03722144
eigenvalues EBANDS = -1025.61864890
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14653080 eV
energy without entropy = -192.18375224 energy(sigma->0) = -192.15893794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6224837E-05 ( 0.1047095E-04)
number of electron 87.0000018 magnetization 0.9932004
augmentation part 3.5270968 magnetization 0.1085520
Broyden mixing:
rms(total) = 0.47753E-04 rms(broyden)= 0.47055E-04
rms(prec ) = 0.57552E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7548
8.7791 6.9109 4.2065 2.6502 2.6502 1.9977 1.9977 1.3647 1.3647 1.0301
1.0301 1.2231 1.2231 0.6519 0.6519 0.8936 0.8936 0.7740 0.7740 0.7978
0.6540 0.6540 0.6507 0.6079 0.6079 0.5850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.69645656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93696411
PAW double counting = 7362.36683997 -7342.14611239
entropy T*S EENTRO = 0.03722137
eigenvalues EBANDS = -1025.61482669
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14653702 eV
energy without entropy = -192.18375839 energy(sigma->0) = -192.15894414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1254227E-03 (-0.1090784E-03)
number of electron 87.0000018 magnetization 0.9931993
augmentation part 3.5270622 magnetization 0.1086472
Broyden mixing:
rms(total) = 0.99727E-03 rms(broyden)= 0.99650E-03
rms(prec ) = 0.10005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
8.7785 6.9108 4.2066 2.6505 2.6505 1.9979 1.9979 1.3651 1.3651 1.0301
1.0301 1.2223 1.2223 0.6519 0.6519 0.8936 0.8936 0.7740 0.7740 0.7977
0.6540 0.6540 0.6505 0.6079 0.6079 0.5843 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.69863339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93699979
PAW double counting = 7362.37573713 -7342.15501113
entropy T*S EENTRO = 0.03722157
eigenvalues EBANDS = -1025.61280958
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14666244 eV
energy without entropy = -192.18388401 energy(sigma->0) = -192.15906963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8432627E-04 (-0.7629025E-04)
number of electron 87.0000018 magnetization 0.9931992
augmentation part 3.5270991 magnetization 0.1086095
Broyden mixing:
rms(total) = 0.41399E-03 rms(broyden)= 0.41189E-03
rms(prec ) = 0.41685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
8.7787 6.9109 4.2066 2.6506 2.6506 1.9978 1.9978 1.3653 1.3653 1.0301
1.0301 1.2221 1.2221 0.6519 0.6519 0.8935 0.8935 0.7739 0.7739 0.7978
0.6541 0.6541 0.6504 0.6079 0.6079 0.5842 0.0019 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.69862997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93699883
PAW double counting = 7362.37463861 -7342.15391266
entropy T*S EENTRO = 0.03722157
eigenvalues EBANDS = -1025.61289631
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14674677 eV
energy without entropy = -192.18396834 energy(sigma->0) = -192.15915396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.5024037E-03 (-0.3732143E-03)
number of electron 87.0000018 magnetization 0.9931990
augmentation part 3.5271553 magnetization 0.1085529
Broyden mixing:
rms(total) = 0.30880E-02 rms(broyden)= 0.30870E-02
rms(prec ) = 0.30891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
8.7786 6.9109 4.2065 2.6513 2.6513 1.9984 1.9984 1.3665 1.3665 1.0301
1.0301 1.2208 1.2208 0.6519 0.6519 0.8930 0.8930 0.7738 0.7738 0.7983
0.6541 0.6541 0.6509 0.6068 0.6068 0.5860 0.0013 0.0013 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.69862510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93699898
PAW double counting = 7362.37481424 -7342.15408807
entropy T*S EENTRO = 0.03722156
eigenvalues EBANDS = -1025.61340395
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14724917 eV
energy without entropy = -192.18447074 energy(sigma->0) = -192.15965636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1614545E+03 (-0.1613881E+03)
number of electron 86.9999784 magnetization 0.9937567
augmentation part 3.4350029 magnetization 0.2012661
Broyden mixing:
rms(total) = 0.41981E+01 rms(broyden)= 0.41977E+01
rms(prec ) = 0.42030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
8.7730 6.9102 4.2068 2.6545 2.6545 2.0003 2.0003 1.3695 1.3695 1.0301
1.0301 1.2126 1.2126 0.6519 0.6519 0.8935 0.8935 0.7748 0.7748 0.7984
0.6546 0.6546 0.6501 0.6082 0.6082 0.5794 0.0016 0.0000 0.0003 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.69866848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93700077
PAW double counting = 7362.37541671 -7342.15469034
entropy T*S EENTRO = 0.03721976
eigenvalues EBANDS = -1187.06786278
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.60175118 eV
energy without entropy = -353.63897094 energy(sigma->0) = -353.61415777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1618303E+03 (-0.4654001E+02)
number of electron 86.9999988 magnetization 0.9690160
augmentation part 3.5063433 magnetization 0.1053795
Broyden mixing:
rms(total) = 0.87130E-01 rms(broyden)= 0.78335E-01
rms(prec ) = 0.79823E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
8.7709 6.9097 4.2074 2.6562 2.6562 1.9986 1.9986 1.3710 1.3710 1.0301
1.0301 1.2069 1.2069 0.6519 0.6519 0.8936 0.8936 0.7743 0.7743 0.8016
0.6569 0.6569 0.6496 0.6082 0.6082 0.5814 0.0041 0.0041 0.0046 0.0000
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.68425407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98460394
PAW double counting = 7363.58653906 -7343.36578269
entropy T*S EENTRO = 0.03721507
eigenvalues EBANDS = -1025.29962811
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.77147362 eV
energy without entropy = -191.80868869 energy(sigma->0) = -191.78387864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3634844E+00 (-0.2943369E+00)
number of electron 87.0000017 magnetization 0.9803836
augmentation part 3.5311432 magnetization 0.1073768
Broyden mixing:
rms(total) = 0.41611E-01 rms(broyden)= 0.39722E-01
rms(prec ) = 0.40127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
8.7729 6.9096 4.2085 2.6572 2.6572 1.9912 1.9912 1.3689 1.3689 1.0301
1.0301 1.2096 1.2096 0.6519 0.6519 0.8956 0.8956 0.7747 0.7747 0.8026
0.6527 0.6527 0.6504 0.6083 0.6083 0.5913 0.0374 0.0374 0.0229 0.0089
0.0000 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.12627530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90118156
PAW double counting = 7371.16071628 -7350.91864580
entropy T*S EENTRO = 0.03731644
eigenvalues EBANDS = -1026.15908434
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13495799 eV
energy without entropy = -192.17227443 energy(sigma->0) = -192.14739681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1986123E-01 (-0.1481045E-02)
number of electron 87.0000018 magnetization 0.9869213
augmentation part 3.5306335 magnetization 0.1087267
Broyden mixing:
rms(total) = 0.20779E-01 rms(broyden)= 0.20587E-01
rms(prec ) = 0.21236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
8.7409 6.9053 4.2137 2.6720 2.6720 1.9908 1.9908 1.3582 1.3582 1.2347
1.2347 1.0294 1.0294 0.8959 0.8959 0.6519 0.6519 0.7780 0.7780 0.7932
0.6612 0.6612 0.6558 0.6147 0.5970 0.5854 0.3086 0.3086 0.0277 0.0399
0.0091 0.0000 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.35833869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90936224
PAW double counting = 7367.34460749 -7347.10732314
entropy T*S EENTRO = 0.03730418
eigenvalues EBANDS = -1025.95026447
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15481922 eV
energy without entropy = -192.19212340 energy(sigma->0) = -192.16725395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1667958E-04 ( 0.6153707E-02)
number of electron 87.0000018 magnetization 0.9911866
augmentation part 3.5289396 magnetization 0.1099392
Broyden mixing:
rms(total) = 0.15118E-01 rms(broyden)= 0.15100E-01
rms(prec ) = 0.15470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
8.6253 6.8888 4.2221 2.7038 2.7038 2.0143 2.0143 0.7528 0.7528 1.3727
1.3727 1.2019 1.2019 1.0295 1.0295 0.6519 0.6519 0.8934 0.8934 0.7844
0.7844 0.7854 0.6628 0.6628 0.6457 0.6099 0.6023 0.6023 0.3709 0.0278
0.0405 0.0091 0.0000 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.64694942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92616737
PAW double counting = 7368.20524461 -7347.97206001
entropy T*S EENTRO = 0.03727480
eigenvalues EBANDS = -1025.67434643
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.15483590 eV
energy without entropy = -192.19211070 energy(sigma->0) = -192.16726084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2127618E-01 (-0.1037690E-01)
number of electron 87.0000018 magnetization 0.9909936
augmentation part 3.5291040 magnetization 0.1065530
Broyden mixing:
rms(total) = 0.15192E-01 rms(broyden)= 0.15184E-01
rms(prec ) = 0.15385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
8.6254 6.8888 4.2222 2.7030 2.7030 2.0138 2.0138 1.3724 1.3724 0.7489
0.7489 1.2033 1.2033 1.0294 1.0294 0.8927 0.8927 0.6519 0.6519 0.7839
0.7839 0.7861 0.6635 0.6635 0.6456 0.6102 0.6027 0.6027 0.3755 0.0404
0.0279 0.0229 0.0091 0.0015 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.67870770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93037944
PAW double counting = 7369.22457249 -7348.99337343
entropy T*S EENTRO = 0.03726278
eigenvalues EBANDS = -1025.66607884
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.17611208 eV
energy without entropy = -192.21337487 energy(sigma->0) = -192.18853301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3864106E+04 (-0.3864244E+04)
number of electron 87.0036542 magnetization 0.9907170
augmentation part 2.9401522 magnetization 1.5440576
Broyden mixing:
rms(total) = 0.56202E+01 rms(broyden)= 0.56193E+01
rms(prec ) = 0.56572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
8.6243 6.8883 4.2230 2.7069 2.7069 2.0147 2.0147 1.3731 1.3731 0.7433
0.7433 1.1992 1.1992 1.0294 1.0294 0.8939 0.8939 0.6519 0.6519 0.7839
0.7839 0.7865 0.6694 0.6694 0.6423 0.6058 0.6015 0.6015 0.3779 0.0404
0.0332 0.0277 0.0091 0.0015 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.68626888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.93079224
PAW double counting = 7369.45843740 -7349.22747557
entropy T*S EENTRO = -0.02331947
eigenvalues EBANDS = -4889.70365020
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4056.28165132 eV
energy without entropy = -4056.25833185 energy(sigma->0) = -4056.27387816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1709643E+06 (-0.1727702E+06)
number of electron 86.7833307 magnetization 0.9821187
augmentation part 1.2807382 magnetization 16.6048493
Broyden mixing:
rms(total) = 0.25099E+02 rms(broyden)= 0.25098E+02
rms(prec ) = 0.25246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
8.6209 6.8880 4.2229 2.7039 2.7039 2.0128 2.0128 1.3723 1.3723 0.7506
0.7506 1.2041 1.2041 1.0293 1.0293 0.8928 0.8928 0.6519 0.6519 0.7825
0.7825 0.7869 0.6674 0.6674 0.6423 0.6097 0.6011 0.6011 0.3799 0.0404
0.0279 0.0270 0.0091 0.0015 0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.68143524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.06964603
PAW double counting = 7369.74306861 -7349.51202412
entropy T*S EENTRO = -0.00748828
eigenvalues EBANDS = -175854.13579061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175020.55419044 eV
energy without entropy = -175020.54670216 energy(sigma->0) = -175020.55169435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.1456781E+06 (-0.9420046E+04)
number of electron 87.4832624 magnetization 0.9821335
augmentation part 1.1361413 magnetization 20.7254041
Broyden mixing:
rms(total) = 0.29368E+02 rms(broyden)= 0.29368E+02
rms(prec ) = 0.29500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
8.6213 6.8880 4.2241 2.7041 2.7041 2.0155 2.0155 1.3721 1.3721 0.7692
0.7692 1.2012 1.2012 1.0293 1.0293 0.6519 0.6519 0.8911 0.8911 0.7821
0.7821 0.7903 0.6699 0.6699 0.6456 0.6096 0.6019 0.6019 0.3841 0.0404
0.0278 0.0147 0.0091 0.0015 0.0013 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.63903669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43941857
PAW double counting = 7373.22850136 -7352.99572085
entropy T*S EENTRO = -0.01869277
eigenvalues EBANDS = -30176.39475404
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29342.41045125 eV
energy without entropy = -29342.39175848 energy(sigma->0) = -29342.40422033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1172297E+06 (-0.1378586E+06)
number of electron 87.9426667 magnetization 0.9821919
augmentation part 0.6866639 magnetization 39.1682203
Broyden mixing:
rms(total) = 0.58636E+02 rms(broyden)= 0.58636E+02
rms(prec ) = 0.58766E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
8.6203 6.8878 4.2241 2.7046 2.7046 2.0153 2.0153 0.7683 0.7683 1.3724
1.3724 1.2008 1.2008 1.0292 1.0292 0.6519 0.6519 0.8912 0.8912 0.7821
0.7821 0.7897 0.6699 0.6699 0.6455 0.6100 0.6016 0.6016 0.3852 0.0404
0.0279 0.0195 0.0091 0.0015 0.0010 0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.63676353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.81867279
PAW double counting = 7373.22017569 -7352.98741198
entropy T*S EENTRO = -0.03935965
eigenvalues EBANDS = -147406.42834734
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146572.08320085 eV
energy without entropy = -146572.04384120 energy(sigma->0) = -146572.07008097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.7057535E+05 (-0.7676665E+05)
number of electron 86.8595051 magnetization 0.9961592
augmentation part 0.0159575 magnetization 44.9693961
Broyden mixing:
rms(total) = 0.10523E+03 rms(broyden)= 0.10523E+03
rms(prec ) = 0.10532E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
8.6177 6.8877 4.2241 2.7051 2.7051 2.0166 2.0166 1.3725 1.3725 0.7663
0.7663 1.2005 1.2005 1.0291 1.0291 0.8914 0.8914 0.6519 0.6519 0.7819
0.7819 0.7885 0.6694 0.6694 0.6454 0.6054 0.6063 0.6063 0.3876 0.0404
0.0368 0.0278 0.0091 0.0015 0.0005 0.0002 0.0001 0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8713.83188252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.22582282
PAW double counting = 7376.08595685 -7355.85325957
entropy T*S EENTRO = -0.01479596
eigenvalues EBANDS = -76831.31068076
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75996.72900597 eV
energy without entropy = -75996.71421002 energy(sigma->0) = -75996.72407399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.5260737E+05 (-0.2367499E+05)
number of electron 88.0472656 magnetization 1.0160605
augmentation part 0.4328842 magnetization 40.9174052
Broyden mixing:
rms(total) = 0.85037E+02 rms(broyden)= 0.85037E+02
rms(prec ) = 0.85125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
8.6212 6.8881 4.2242 2.7043 2.7043 2.0153 2.0153 1.3714 1.3714 0.7662
0.7662 1.2029 1.2029 1.0291 1.0291 0.8910 0.8910 0.6519 0.6519 0.7816
0.7816 0.7891 0.6707 0.6707 0.6453 0.6058 0.6064 0.6064 0.3874 0.0404
0.0390 0.0278 0.0091 0.0015 0.0010 0.0002 0.0001 0.0001 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8714.79140981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82588540
PAW double counting = 7373.61022907 -7353.37917941
entropy T*S EENTRO = 0.02241291
eigenvalues EBANDS = -24222.62139820
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23389.36362686 eV
energy without entropy = -23389.38603978 energy(sigma->0) = -23389.37109783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3950953E+05 (-0.5294870E+05)
number of electron 88.0978541 magnetization 1.0344334
augmentation part 0.4580736 magnetization 28.9375866
Broyden mixing:
rms(total) = 0.11162E+03 rms(broyden)= 0.11162E+03
rms(prec ) = 0.11168E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
8.6224 6.8881 4.2244 2.7051 2.7051 2.0176 2.0176 1.3726 1.3726 0.7649
0.7649 1.1996 1.1996 1.0291 1.0291 0.8917 0.8917 0.6519 0.6519 0.7822
0.7822 0.7887 0.6707 0.6707 0.6452 0.6055 0.6064 0.6064 0.3873 0.0398
0.0404 0.0278 0.0091 0.0015 0.0014 0.0004 0.0004 0.0001 0.0001 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8716.26563035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.44062079
PAW double counting = 7381.28502032 -7361.06462294
entropy T*S EENTRO = -0.03969946
eigenvalues EBANDS = -63731.22210420
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62898.89658267 eV
energy without entropy = -62898.85688322 energy(sigma->0) = -62898.88334952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4083019E+06 (-0.4056850E+06)
number of electron 87.6503927 magnetization 1.0343570
augmentation part 0.1629173 magnetization 44.1292183
Broyden mixing:
rms(total) = 0.17400E+03 rms(broyden)= 0.17400E+03
rms(prec ) = 0.17405E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
8.6248 6.8886 4.2250 2.7078 2.7078 2.0179 2.0179 1.3708 1.3708 0.7882
0.7882 1.2010 1.2010 1.0294 1.0294 0.8915 0.8915 0.6519 0.6519 0.7842
0.7842 0.7851 0.6730 0.6730 0.6476 0.6091 0.6091 0.6020 0.3860 0.0404
0.0278 0.0094 0.0091 0.0022 0.0017 0.0017 0.0015 0.0003 0.0001 0.0001
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8716.52239533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.40531393
PAW double counting = 7382.40494839 -7362.18349389
entropy T*S EENTRO = -0.01526380
eigenvalues EBANDS = -472032.86770109
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471200.80875863 eV
energy without entropy = -471200.79349482 energy(sigma->0) = -471200.80367069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2304218E+06 (-0.6848004E+06)
number of electron 87.5062142 magnetization 1.0452208
augmentation part 0.3226153 magnetization 37.2963541
Broyden mixing:
rms(total) = 0.21346E+03 rms(broyden)= 0.21346E+03
rms(prec ) = 0.21350E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
8.6211 6.8882 4.2250 2.7081 2.7081 2.0179 2.0179 1.3703 1.3703 0.7846
0.7846 1.2013 1.2013 1.0294 1.0294 0.8915 0.8915 0.6519 0.6519 0.7849
0.7849 0.7849 0.6732 0.6732 0.6479 0.6089 0.6089 0.6017 0.3845 0.0404
0.0278 0.0127 0.0091 0.0020 0.0016 0.0016 0.0015 0.0003 0.0001 0.0001
0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8716.42522896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.31574521
PAW double counting = 7380.77623936 -7360.55449980
entropy T*S EENTRO = -0.03229142
eigenvalues EBANDS = -702454.66054345
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -701622.61074588 eV
energy without entropy = -701622.57845447 energy(sigma->0) = -701622.59998208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.5746308E+06 (-0.1217963E+06)
number of electron 87.9159461 magnetization 1.0510031
augmentation part 0.5551103 magnetization 42.5057271
Broyden mixing:
rms(total) = 0.19526E+03 rms(broyden)= 0.19526E+03
rms(prec ) = 0.19530E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
8.7159 6.8713 4.1519 2.8607 2.4868 0.8031 0.8031 1.5027 1.3694 1.3694
1.2886 1.0361 1.0361 0.9311 0.6561 0.6561 0.7727 0.7727 0.3865 0.6742
0.6742 0.6210 0.6131 0.5962 0.0347 0.0126 0.0110 0.0054 0.0054 0.0054
0.0015 0.0008 0.0003 0.0001 0.0001 0.0003 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8716.69938991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.27845366
PAW double counting = 7380.86706619 -7360.64556795
entropy T*S EENTRO = 0.00936630
eigenvalues EBANDS = -127823.59897779
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126991.81921632 eV
energy without entropy = -126991.82858262 energy(sigma->0) = -126991.82233842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6051996E+05 (-0.1719922E+06)
number of electron 86.4084993 magnetization 1.3882697
augmentation part -1.6354901 magnetization 60.6869374
Broyden mixing:
rms(total) = 0.55416E+03 rms(broyden)= 0.55416E+03
rms(prec ) = 0.55418E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
8.7044 6.8685 4.1521 2.8585 2.4877 0.8047 0.8047 1.5082 1.3687 1.3687
1.2925 1.0362 1.0362 0.9291 0.6561 0.6561 0.7718 0.7718 0.3874 0.6733
0.6733 0.6161 0.6161 0.5975 0.0337 0.0149 0.0130 0.0050 0.0050 0.0026
0.0026 0.0015 0.0006 0.0004 0.0004 0.0003 0.0001 0.0001 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5741.54159136
-Hartree energ DENC = -8717.03881338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.62471716
PAW double counting = 7376.03309890 -7355.81501390
entropy T*S EENTRO = -0.04552007
eigenvalues EBANDS = -188343.50413839
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187511.77583652 eV
energy without entropy = -187511.73031645 energy(sigma->0) = -187511.76066316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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