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 2024.08.16 22:50:29
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 = 1
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
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 0.681 0.470 0.594- 2 1.04 3 1.04
2 0.702 0.453 0.655- 1 1.04
3 0.716 0.443 0.549- 1 1.04
4 0.152 0.516 0.369- 25 1.10
5 0.209 0.609 0.368- 25 1.10
6 0.222 0.518 0.293- 25 1.10
7 0.113 0.547 0.658- 26 1.10
8 0.152 0.636 0.598- 26 1.11
9 0.109 0.549 0.538- 26 1.11
10 0.420 0.429 0.295- 27 1.10
11 0.420 0.340 0.373- 27 1.10
12 0.347 0.409 0.361- 27 1.10
13 0.537 0.279 0.573- 28 1.10
14 0.535 0.350 0.477- 28 1.10
15 0.563 0.393 0.581- 28 1.11
16 0.248 0.688 0.505- 29 1.10
17 0.306 0.666 0.591- 29 1.10
18 0.331 0.655 0.477- 29 1.10
19 0.441 0.621 0.558- 30 1.10
20 0.452 0.559 0.658- 30 1.10
21 0.515 0.556 0.575- 30 1.10
22 0.327 0.444 0.642- 24 1.10
23 0.313 0.377 0.547- 24 1.10
24 0.330 0.444 0.568- 23 1.10 22 1.10 32 1.87 31 1.87
25 0.205 0.536 0.361- 6 1.10 5 1.10 4 1.10 33 1.42
26 0.141 0.564 0.597- 7 1.10 8 1.11 9 1.11 34 1.42
27 0.402 0.409 0.361- 10 1.10 11 1.10 12 1.10 35 1.43
28 0.527 0.347 0.550- 14 1.10 13 1.10 15 1.11 36 1.42
29 0.290 0.644 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.460 0.558 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.419 0.459 0.535- 35 1.66 36 1.67 30 1.86 24 1.87
32 0.265 0.523 0.527- 33 1.67 34 1.67 24 1.87 29 1.88
33 0.247 0.490 0.424- 25 1.42 32 1.67
34 0.200 0.511 0.596- 26 1.42 32 1.67
35 0.429 0.469 0.426- 27 1.43 31 1.66
36 0.459 0.368 0.571- 28 1.42 31 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.680748550 0.469508720 0.593712470
0.702026950 0.453234540 0.654914040
0.715565150 0.442725150 0.549331510
0.152475620 0.516275470 0.368720070
0.209035680 0.609083660 0.368228870
0.221872280 0.518037970 0.293436210
0.112637650 0.546995650 0.657542380
0.151942070 0.635847800 0.597834120
0.108515560 0.549458490 0.538413040
0.420348990 0.429461310 0.295225930
0.419692890 0.339903250 0.373194010
0.347287840 0.409429810 0.360895420
0.536895230 0.279203440 0.572743370
0.535363660 0.350186980 0.477429390
0.562924890 0.393181330 0.581459530
0.248002820 0.687950500 0.504537920
0.306162080 0.666226090 0.591056620
0.330919030 0.655429380 0.477348810
0.441322490 0.621169900 0.558072270
0.452107370 0.559117130 0.658246090
0.514769000 0.556362720 0.574671260
0.326949470 0.443931160 0.641513800
0.313229000 0.376797950 0.547202700
0.329832090 0.443785040 0.568046990
0.205396560 0.535970560 0.361151410
0.140680490 0.563709110 0.596674070
0.402384090 0.408542580 0.361133390
0.526716060 0.347382120 0.549689760
0.289615980 0.644220880 0.524579390
0.460426540 0.558442040 0.585773570
0.419490900 0.459083370 0.535007440
0.264637570 0.523342440 0.526712340
0.246519110 0.490042560 0.423511890
0.199902550 0.511014720 0.595635370
0.428635260 0.469111650 0.425515460
0.459224570 0.368161420 0.570748760
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= 62
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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 = 0.40E-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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 18
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)
0.68074855 0.46950872 0.59371247
0.70202695 0.45323454 0.65491404
0.71556515 0.44272515 0.54933151
0.15247562 0.51627547 0.36872007
0.20903568 0.60908366 0.36822887
0.22187228 0.51803797 0.29343621
0.11263765 0.54699565 0.65754238
0.15194207 0.63584780 0.59783412
0.10851556 0.54945849 0.53841304
0.42034899 0.42946131 0.29522593
0.41969289 0.33990325 0.37319401
0.34728784 0.40942981 0.36089542
0.53689523 0.27920344 0.57274337
0.53536366 0.35018698 0.47742939
0.56292489 0.39318133 0.58145953
0.24800282 0.68795050 0.50453792
0.30616208 0.66622609 0.59105662
0.33091903 0.65542938 0.47734881
0.44132249 0.62116990 0.55807227
0.45210737 0.55911713 0.65824609
0.51476900 0.55636272 0.57467126
0.32694947 0.44393116 0.64151380
0.31322900 0.37679795 0.54720270
0.32983209 0.44378504 0.56804699
0.20539656 0.53597056 0.36115141
0.14068049 0.56370911 0.59667407
0.40238409 0.40854258 0.36113339
0.52671606 0.34738212 0.54968976
0.28961598 0.64422088 0.52457939
0.46042654 0.55844204 0.58577357
0.41949090 0.45908337 0.53500744
0.26463757 0.52334244 0.52671234
0.24651911 0.49004256 0.42351189
0.19990255 0.51101472 0.59563537
0.42863526 0.46911165 0.42551546
0.45922457 0.36816142 0.57074876
position of ions in cartesian coordinates (Angst):
13.61497100 7.04263080 8.90568705
14.04053900 6.79851810 9.82371060
14.31130300 6.64087725 8.23997265
3.04951240 7.74413205 5.53080105
4.18071360 9.13625490 5.52343305
4.43744560 7.77056955 4.40154315
2.25275300 8.20493475 9.86313570
3.03884140 9.53771700 8.96751180
2.17031120 8.24187735 8.07619560
8.40697980 6.44191965 4.42838895
8.39385780 5.09854875 5.59791015
6.94575680 6.14144715 5.41343130
10.73790460 4.18805160 8.59115055
10.70727320 5.25280470 7.16144085
11.25849780 5.89771995 8.72189295
4.96005640 10.31925750 7.56806880
6.12324160 9.99339135 8.86584930
6.61838060 9.83144070 7.16023215
8.82644980 9.31754850 8.37108405
9.04214740 8.38675695 9.87369135
10.29538000 8.34544080 8.62006890
6.53898940 6.65896740 9.62270700
6.26458000 5.65196925 8.20804050
6.59664180 6.65677560 8.52070485
4.10793120 8.03955840 5.41727115
2.81360980 8.45563665 8.95011105
8.04768180 6.12813870 5.41700085
10.53432120 5.21073180 8.24534640
5.79231960 9.66331320 7.86869085
9.20853080 8.37663060 8.78660355
8.38981800 6.88625055 8.02511160
5.29275140 7.85013660 7.90068510
4.93038220 7.35063840 6.35267835
3.99805100 7.66522080 8.93453055
8.57270520 7.03667475 6.38273190
9.18449140 5.52242130 8.56123140
--------------------------------------------------------------------------------------------------------
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 390552. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
wavefun : 40737. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2541
Maximum index for augmentation-charges 2252 (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 : 156
total energy-change (2. order) : 0.6729675E+03 (-0.2063626E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8336.42726632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.37229207
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02865337
eigenvalues EBANDS = -549.33897445
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 672.96752169 eV
energy without entropy = 672.99617507 energy(sigma->0) = 672.97707282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5675089E+03 (-0.5321602E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8336.42726632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.37229207
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.04755956
eigenvalues EBANDS = -1116.82893486
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.45865510 eV
energy without entropy = 105.50621466 energy(sigma->0) = 105.47450829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2846234E+03 (-0.2833375E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8336.42726632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.37229207
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1401.44343225
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.16470170 eV
energy without entropy = -179.10828274 energy(sigma->0) = -179.14589538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3354260E+02 (-0.3342517E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8336.42726632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.37229207
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1434.98603387
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.70730331 eV
energy without entropy = -212.65088435 energy(sigma->0) = -212.68849699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8514550E+00 (-0.8508706E+00)
number of electron 87.0000017 magnetization
augmentation part 4.2465250 magnetization
Broyden mixing:
rms(total) = 0.26517E+01 rms(broyden)= 0.26492E+01
rms(prec ) = 0.28814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8336.42726632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.37229207
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1435.83748887
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.55875832 eV
energy without entropy = -213.50233936 energy(sigma->0) = -213.53995200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1857298E+02 (-0.4749865E+01)
number of electron 87.0000016 magnetization
augmentation part 3.6351237 magnetization
Broyden mixing:
rms(total) = 0.12986E+01 rms(broyden)= 0.12983E+01
rms(prec ) = 0.13737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
1.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8522.18887012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.92364680
PAW double counting = 4213.67245624 -4193.14079171
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1239.96617560
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.98577457 eV
energy without entropy = -194.92935562 energy(sigma->0) = -194.96696826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2549148E+01 (-0.7086781E+00)
number of electron 87.0000016 magnetization
augmentation part 3.5139777 magnetization
Broyden mixing:
rms(total) = 0.61725E+00 rms(broyden)= 0.61710E+00
rms(prec ) = 0.65379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
1.3263 1.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8613.40239464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.19287796
PAW double counting = 6053.85313521 -6033.69996325
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -1151.09424182
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.43662650 eV
energy without entropy = -192.38020776 energy(sigma->0) = -192.41782026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7197047E+00 (-0.1045310E+00)
number of electron 87.0000016 magnetization
augmentation part 3.5584235 magnetization
Broyden mixing:
rms(total) = 0.15786E+00 rms(broyden)= 0.15780E+00
rms(prec ) = 0.18819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.2969 1.1452 1.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8657.61791430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.68469086
PAW double counting = 7082.85583000 -7062.66649855
entropy T*S EENTRO = -0.05607651
eigenvalues EBANDS = -1108.68733211
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71692183 eV
energy without entropy = -191.66084532 energy(sigma->0) = -191.69822966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1484058E+00 (-0.1830966E-01)
number of electron 87.0000016 magnetization
augmentation part 3.5290471 magnetization
Broyden mixing:
rms(total) = 0.58540E-01 rms(broyden)= 0.58489E-01
rms(prec ) = 0.86912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.2385 1.0671 1.0671 1.6372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8685.95598797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.01714591
PAW double counting = 7413.35416969 -7393.23460277
entropy T*S EENTRO = -0.05218815
eigenvalues EBANDS = -1081.46743150
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.56851603 eV
energy without entropy = -191.51632788 energy(sigma->0) = -191.55111998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3245730E-01 (-0.3794011E-02)
number of electron 87.0000016 magnetization
augmentation part 3.5262101 magnetization
Broyden mixing:
rms(total) = 0.34189E-01 rms(broyden)= 0.34177E-01
rms(prec ) = 0.59431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.0765 2.0765 1.1584 1.1939 1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8697.10420695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.23473105
PAW double counting = 7409.06354934 -7388.89675899
entropy T*S EENTRO = -0.04891563
eigenvalues EBANDS = -1070.55483634
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53605873 eV
energy without entropy = -191.48714310 energy(sigma->0) = -191.51975352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1892496E-01 (-0.2144536E-02)
number of electron 87.0000016 magnetization
augmentation part 3.5282877 magnetization
Broyden mixing:
rms(total) = 0.23644E-01 rms(broyden)= 0.23597E-01
rms(prec ) = 0.42650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.4309 2.4309 1.2057 1.1147 1.1147 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8709.33635292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.42164784
PAW double counting = 7383.12583723 -7362.93662092
entropy T*S EENTRO = -0.03520676
eigenvalues EBANDS = -1058.52681700
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.51713377 eV
energy without entropy = -191.48192701 energy(sigma->0) = -191.50539819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1176352E-01 (-0.9520843E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5274937 magnetization
Broyden mixing:
rms(total) = 0.29865E-01 rms(broyden)= 0.29786E-01
rms(prec ) = 0.44236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
2.4297 2.4297 1.2007 1.1149 1.1149 0.7736 0.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8718.45691228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.56977107
PAW double counting = 7372.83921451 -7352.64401491
entropy T*S EENTRO = -0.01774289
eigenvalues EBANDS = -1049.56606452
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.50537025 eV
energy without entropy = -191.48762736 energy(sigma->0) = -191.49945595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.5670435E-03 (-0.3797618E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5265571 magnetization
Broyden mixing:
rms(total) = 0.25062E-01 rms(broyden)= 0.25059E-01
rms(prec ) = 0.39624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.4578 2.4578 1.1609 1.1609 1.0565 0.8860 0.3363 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8718.72613528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.57381111
PAW double counting = 7373.29945967 -7353.10458638
entropy T*S EENTRO = -0.01685730
eigenvalues EBANDS = -1049.30087380
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.50480321 eV
energy without entropy = -191.48794591 energy(sigma->0) = -191.49918411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3646658E-03 (-0.3460120E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5242276 magnetization
Broyden mixing:
rms(total) = 0.20925E-01 rms(broyden)= 0.20728E-01
rms(prec ) = 0.30275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
2.8832 2.5964 1.2193 1.2193 1.0782 1.1628 1.1628 0.2871 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8721.49620920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.60037353
PAW double counting = 7374.61080931 -7354.41358676
entropy T*S EENTRO = -0.01848394
eigenvalues EBANDS = -1046.55772025
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.50443854 eV
energy without entropy = -191.48595460 energy(sigma->0) = -191.49827723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1099865E-01 (-0.1951455E-02)
number of electron 87.0000015 magnetization
augmentation part 3.5099774 magnetization
Broyden mixing:
rms(total) = 0.15159E+00 rms(broyden)= 0.15103E+00
rms(prec ) = 0.18012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
3.1625 2.4693 1.1424 1.1424 1.1001 1.1001 0.7202 0.4556 0.4556 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8728.80994529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68618213
PAW double counting = 7368.71576494 -7348.51465638
entropy T*S EENTRO = -0.03525747
eigenvalues EBANDS = -1039.32790389
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.51543719 eV
energy without entropy = -191.48017973 energy(sigma->0) = -191.50368470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1629907E-01 (-0.9997054E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5167787 magnetization
Broyden mixing:
rms(total) = 0.61853E-01 rms(broyden)= 0.61585E-01
rms(prec ) = 0.72065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
3.5031 2.4919 1.3085 1.1259 1.1259 1.0205 1.0205 0.7760 0.4311 0.4311
0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8728.47921407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.70174979
PAW double counting = 7365.58470193 -7345.38372138
entropy T*S EENTRO = -0.02521266
eigenvalues EBANDS = -1039.66782050
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.49913812 eV
energy without entropy = -191.47392546 energy(sigma->0) = -191.49073390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9038817E-02 (-0.4245370E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5207452 magnetization
Broyden mixing:
rms(total) = 0.20862E-01 rms(broyden)= 0.20353E-01
rms(prec ) = 0.23925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
4.4325 2.5237 1.9062 1.3003 1.0746 1.0746 1.0885 1.0885 0.4150 0.4150
0.6286 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8731.81221891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.71117769
PAW double counting = 7356.88936285 -7336.68548726
entropy T*S EENTRO = -0.01928538
eigenvalues EBANDS = -1036.36210469
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.50817694 eV
energy without entropy = -191.48889156 energy(sigma->0) = -191.50174848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1159743E-01 (-0.2730526E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5221063 magnetization
Broyden mixing:
rms(total) = 0.75773E-02 rms(broyden)= 0.73459E-02
rms(prec ) = 0.93346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
4.6101 2.4703 2.1296 1.5724 1.1191 1.1191 1.0488 1.0488 0.8483 0.4171
0.4171 0.6904 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8734.52647910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.70994509
PAW double counting = 7357.40707178 -7337.20230540
entropy T*S EENTRO = -0.01699209
eigenvalues EBANDS = -1033.66139342
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.51977437 eV
energy without entropy = -191.50278228 energy(sigma->0) = -191.51411034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6808488E-02 (-0.7824997E-04)
number of electron 87.0000016 magnetization
augmentation part 3.5205171 magnetization
Broyden mixing:
rms(total) = 0.19613E-01 rms(broyden)= 0.19565E-01
rms(prec ) = 0.23555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
5.7319 2.9438 2.2172 2.0678 1.2362 1.2362 1.0787 1.0787 0.9328 0.9328
0.7174 0.4172 0.4172 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8735.31075610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.70330674
PAW double counting = 7364.07079369 -7343.86477183
entropy T*S EENTRO = -0.01969084
eigenvalues EBANDS = -1032.87584328
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.52658285 eV
energy without entropy = -191.50689201 energy(sigma->0) = -191.52001924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6454997E-02 (-0.1045100E-03)
number of electron 87.0000016 magnetization
augmentation part 3.5204675 magnetization
Broyden mixing:
rms(total) = 0.20157E-01 rms(broyden)= 0.20152E-01
rms(prec ) = 0.24138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
6.1870 3.1126 2.3490 1.8068 0.4172 0.4172 1.2802 1.2802 1.0543 1.0543
0.8426 0.8426 0.7102 0.6880 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.03055365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.69112321
PAW double counting = 7367.13424469 -7346.92695310
entropy T*S EENTRO = -0.02016842
eigenvalues EBANDS = -1032.15110934
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53303785 eV
energy without entropy = -191.51286943 energy(sigma->0) = -191.52631504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.8258740E-03 (-0.2779863E-04)
number of electron 87.0000016 magnetization
augmentation part 3.5213646 magnetization
Broyden mixing:
rms(total) = 0.89700E-02 rms(broyden)= 0.89253E-02
rms(prec ) = 0.10787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
6.4943 3.1182 2.2358 1.8396 1.3212 1.3212 1.1096 1.1096 0.9532 0.9532
0.4172 0.4172 0.9320 0.8321 0.7292 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.23087132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.69079375
PAW double counting = 7367.00887504 -7346.80157821
entropy T*S EENTRO = -0.01827361
eigenvalues EBANDS = -1031.95318814
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53386372 eV
energy without entropy = -191.51559011 energy(sigma->0) = -191.52777252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1721666E-02 (-0.4537645E-04)
number of electron 87.0000016 magnetization
augmentation part 3.5222482 magnetization
Broyden mixing:
rms(total) = 0.31859E-02 rms(broyden)= 0.29757E-02
rms(prec ) = 0.36619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
7.1457 3.5154 2.2255 1.8562 1.4799 1.4799 0.4172 0.4172 0.9804 0.9804
1.0603 1.0603 1.0952 0.8296 0.8296 0.6709 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.25278546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68795505
PAW double counting = 7365.46768403 -7345.26030979
entropy T*S EENTRO = -0.01669595
eigenvalues EBANDS = -1031.93181203
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53558539 eV
energy without entropy = -191.51888943 energy(sigma->0) = -191.53002007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1522164E-02 (-0.1119534E-04)
number of electron 87.0000016 magnetization
augmentation part 3.5220658 magnetization
Broyden mixing:
rms(total) = 0.14763E-02 rms(broyden)= 0.14751E-02
rms(prec ) = 0.18220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
7.4724 3.7102 2.3742 2.3742 0.4172 0.4172 0.9736 0.9736 1.4242 1.1430
1.1430 1.2065 1.2065 0.9106 0.9106 0.7918 0.7265 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.39169295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68553692
PAW double counting = 7366.11908305 -7345.91169004
entropy T*S EENTRO = -0.01707747
eigenvalues EBANDS = -1031.79164584
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53710755 eV
energy without entropy = -191.52003008 energy(sigma->0) = -191.53141506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.7464230E-03 (-0.8083232E-05)
number of electron 87.0000016 magnetization
augmentation part 3.5224403 magnetization
Broyden mixing:
rms(total) = 0.34663E-02 rms(broyden)= 0.34523E-02
rms(prec ) = 0.40905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
7.9731 4.4272 2.4932 2.4932 1.5643 1.5643 0.4172 0.4172 0.9961 0.9961
1.0933 1.0933 1.1238 1.1238 0.9473 0.9473 0.6885 0.6885 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.36986664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68373894
PAW double counting = 7365.88062604 -7345.67328170
entropy T*S EENTRO = -0.01667544
eigenvalues EBANDS = -1031.81277395
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53785398 eV
energy without entropy = -191.52117853 energy(sigma->0) = -191.53229550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5260093E-03 (-0.4896094E-05)
number of electron 87.0000016 magnetization
augmentation part 3.5221080 magnetization
Broyden mixing:
rms(total) = 0.90256E-03 rms(broyden)= 0.86869E-03
rms(prec ) = 0.10158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
8.1144 4.8557 2.5355 2.5355 1.5546 1.5546 0.4172 0.4172 0.9610 0.9610
1.0299 1.0299 1.1995 1.1995 1.0907 1.0907 0.8680 0.7047 0.7047 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.41720384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68326732
PAW double counting = 7366.46286455 -7346.25564835
entropy T*S EENTRO = -0.01717019
eigenvalues EBANDS = -1031.76486825
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53837999 eV
energy without entropy = -191.52120980 energy(sigma->0) = -191.53265659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1615686E-03 (-0.8520237E-06)
number of electron 86.9998282 magnetization
augmentation part 3.5220427 magnetization
Broyden mixing:
rms(total) = 0.81855E-03 rms(broyden)= 0.81576E-03
rms(prec ) = 0.98208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
8.1242 4.9746 2.6210 2.5068 0.4172 0.4172 1.5180 1.5180 0.9745 0.9745
1.0170 1.0170 1.2151 1.2151 1.0522 0.9999 0.9999 0.3712 0.7183 0.6372
0.6372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.43572997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68345988
PAW double counting = 7366.29458026 -7346.08736860
entropy T*S EENTRO = -0.01719415
eigenvalues EBANDS = -1031.74666774
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53854155 eV
energy without entropy = -191.52134740 energy(sigma->0) = -191.53281017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3595595E-03 (-0.2764281E-02)
number of electron 87.0000016 magnetization
augmentation part 3.5220695 magnetization
Broyden mixing:
rms(total) = 0.57940E-03 rms(broyden)= 0.57897E-03
rms(prec ) = 0.66254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
8.1378 4.9678 2.6524 2.4851 0.4172 0.4172 1.6282 1.3858 1.3858 0.9743
0.9743 1.0123 1.0123 1.1004 1.1004 0.9663 0.9663 0.3712 0.7342 0.6378
0.5909 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.41599883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68308436
PAW double counting = 7366.14018271 -7345.93296669
entropy T*S EENTRO = -0.01715410
eigenvalues EBANDS = -1031.76642733
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53890111 eV
energy without entropy = -191.52174701 energy(sigma->0) = -191.53318308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1257746E+04 (-0.1252845E+04)
number of electron 87.0688379 magnetization
augmentation part 2.9002699 magnetization
Broyden mixing:
rms(total) = 0.12241E+02 rms(broyden)= 0.12240E+02
rms(prec ) = 0.12266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
8.1331 4.9811 2.6496 2.5259 0.4172 0.4172 1.4447 1.4447 1.5247 0.9762
0.9762 1.0042 1.0042 1.1268 1.1268 0.9178 0.9178 0.3712 0.7430 0.6236
0.6236 0.0000 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.42094754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68319929
PAW double counting = 7366.12550468 -7345.91827007
entropy T*S EENTRO = -0.02207937
eigenvalues EBANDS = -2289.50231790
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1449.28453212 eV
energy without entropy = -1449.26245275 energy(sigma->0) = -1449.27717233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1764088E+06 (-0.1774736E+06)
number of electron 88.6550879 magnetization
augmentation part 0.8975612 magnetization
Broyden mixing:
rms(total) = 0.47675E+02 rms(broyden)= 0.47673E+02
rms(prec ) = 0.47770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
8.1294 4.9856 2.6339 2.5288 1.4563 1.4563 1.4490 0.4172 0.4172 0.9775
0.9775 1.0049 1.0049 1.1288 1.1288 0.9327 0.9327 0.7435 0.6203 0.6203
0.3712 0.2680 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8736.30780933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.92501532
PAW double counting = 7369.85331040 -7349.64602517
entropy T*S EENTRO = -0.04820907
eigenvalues EBANDS = -178698.62953202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177858.08287110 eV
energy without entropy = -177858.03466203 energy(sigma->0) = -177858.06680141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1505682E+06 (-0.2721073E+05)
number of electron 89.4865417 magnetization
augmentation part 0.9073606 magnetization
Broyden mixing:
rms(total) = 0.35553E+02 rms(broyden)= 0.35552E+02
rms(prec ) = 0.35646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
8.1296 4.9886 2.6494 2.5205 0.4172 0.4172 1.4708 1.4708 1.4588 0.9781
0.9781 1.0052 1.0052 1.1284 1.1284 0.9214 0.9214 0.7417 0.6216 0.6216
0.3712 0.2697 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8735.92860124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.56371053
PAW double counting = 7380.81101289 -7360.60226262
entropy T*S EENTRO = -0.05565120
eigenvalues EBANDS = -28132.48602570
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27289.92743858 eV
energy without entropy = -27289.87178738 energy(sigma->0) = -27289.90888818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3263785E+05 (-0.2658312E+05)
number of electron 89.7713612 magnetization
augmentation part 0.5028668 magnetization
Broyden mixing:
rms(total) = 0.60630E+02 rms(broyden)= 0.60630E+02
rms(prec ) = 0.60736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
8.1271 4.9887 2.6608 2.5213 1.4804 1.4804 1.4748 0.9782 0.9782 1.0035
1.0035 1.1295 1.1295 0.4172 0.4172 0.9036 0.9036 0.7456 0.6210 0.6210
0.3712 0.2754 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8735.18848495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.71529851
PAW double counting = 7393.07211588 -7372.85986883
entropy T*S EENTRO = -0.02150090
eigenvalues EBANDS = -60771.26599722
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59927.77805872 eV
energy without entropy = -59927.75655782 energy(sigma->0) = -59927.77089175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1272478E+06 (-0.1739349E+06)
number of electron 89.1370383 magnetization
augmentation part 0.9790282 magnetization
Broyden mixing:
rms(total) = 0.70589E+02 rms(broyden)= 0.70589E+02
rms(prec ) = 0.70658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
8.1284 4.9937 2.6726 2.5103 1.4787 1.4787 1.4725 0.9796 0.9796 1.0041
1.0041 1.1288 1.1288 0.4172 0.4172 0.9064 0.9064 0.7443 0.6202 0.6202
0.3712 0.2737 0.0002 0.0002 0.0000 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8735.15189407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77534010
PAW double counting = 7391.12561016 -7370.91304255
entropy T*S EENTRO = -0.03156038
eigenvalues EBANDS = -188019.20274076
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187175.62790873 eV
energy without entropy = -187175.59634835 energy(sigma->0) = -187175.61738860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1378561E+06 (-0.2235587E+06)
number of electron 89.0916182 magnetization
augmentation part 0.5554595 magnetization
Broyden mixing:
rms(total) = 0.10370E+03 rms(broyden)= 0.10370E+03
rms(prec ) = 0.10381E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
8.1280 4.9951 2.6793 2.5054 1.4937 1.4937 1.4532 0.9792 0.9792 1.0035
1.0035 1.1290 1.1290 0.4172 0.4172 0.9011 0.9011 0.7460 0.6220 0.6220
0.3712 0.2697 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 = 5771.34213696
-Hartree energ DENC = -8735.22193376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.32959710
PAW double counting = 7391.88277111 -7371.67018985
entropy T*S EENTRO = -0.05382159
eigenvalues EBANDS = -325874.74050972
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325031.70370794 eV
energy without entropy = -325031.64988635 energy(sigma->0) = -325031.68576741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2624655E+06 (-0.5586268E+06)
number of electron 87.0446185 magnetization
augmentation part 0.7466731 magnetization
Broyden mixing:
rms(total) = 0.91170E+02 rms(broyden)= 0.91170E+02
rms(prec ) = 0.91388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
8.1248 5.0000 2.6792 2.4993 1.5078 1.5078 1.4355 0.9798 0.9798 1.0040
1.0040 1.1299 1.1299 0.4172 0.4172 0.8982 0.8982 0.7449 0.6184 0.6184
0.3712 0.2663 0.0002 0.0002 0.0002 0.0002 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8735.30204812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.24287947
PAW double counting = 7392.16580085 -7371.95316366
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -588340.09962862
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -587497.23220027 eV
energy without entropy = -587497.17578131 energy(sigma->0) = -587497.21339395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2765125E+06 (-0.8187813E+06)
number of electron 87.5895453 magnetization
augmentation part -0.5709968 magnetization
Broyden mixing:
rms(total) = 0.17062E+03 rms(broyden)= 0.17062E+03
rms(prec ) = 0.17075E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
8.1199 5.0090 2.6773 2.4971 1.5319 1.5319 1.4171 0.9782 0.9782 1.1279
1.1279 1.0029 1.0029 0.4172 0.4172 0.8898 0.8898 0.7488 0.6124 0.6124
0.3712 0.2976 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5771.34213696
-Hartree energ DENC = -8734.86014770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.10985699
PAW double counting = 7398.22155804 -7378.01114742
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -864851.94627504
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -864009.77219532 eV
energy without entropy = -864009.71577636 energy(sigma->0) = -864009.75338900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
-----------------------------------------------------------------------------
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| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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