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 11:40:32
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 0.662 0.472 0.596- 15 1.01 3 1.03 2 1.04
2 0.683 0.464 0.659- 1 1.04
3 0.696 0.455 0.547- 1 1.03
4 0.153 0.516 0.368- 25 1.10
5 0.211 0.608 0.367- 25 1.10
6 0.223 0.516 0.293- 25 1.10
7 0.113 0.547 0.658- 26 1.10
8 0.152 0.635 0.598- 26 1.10
9 0.109 0.549 0.539- 26 1.10
10 0.422 0.428 0.295- 27 1.10
11 0.422 0.338 0.373- 27 1.10
12 0.348 0.407 0.360- 27 1.10
13 0.531 0.269 0.574- 28 1.09
14 0.535 0.352 0.478- 28 1.09
15 0.622 0.431 0.590- 1 1.01
16 0.249 0.688 0.504- 29 1.10
17 0.308 0.665 0.591- 29 1.10
18 0.332 0.654 0.477- 29 1.10
19 0.443 0.618 0.558- 30 1.10
20 0.453 0.555 0.659- 30 1.10
21 0.516 0.551 0.575- 30 1.10
22 0.327 0.444 0.641- 24 1.10
23 0.312 0.376 0.547- 24 1.10
24 0.329 0.444 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.206 0.535 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.141 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.404 0.407 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.516 0.333 0.544- 13 1.09 14 1.09 36 1.36
29 0.291 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.462 0.554 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.418 0.457 0.534- 35 1.65 36 1.69 30 1.86 24 1.87
32 0.265 0.523 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.247 0.490 0.424- 25 1.42 32 1.66
34 0.200 0.511 0.596- 26 1.42 32 1.66
35 0.429 0.468 0.425- 27 1.43 31 1.65
36 0.454 0.362 0.569- 28 1.36 31 1.69
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)
0.662008540 0.472307800 0.596184860
0.683300820 0.464203960 0.658595940
0.696198530 0.455420760 0.547423680
0.153351570 0.516369290 0.367852360
0.210533240 0.608437660 0.366724720
0.222835040 0.516479890 0.292971310
0.112904680 0.546752530 0.657561090
0.152014440 0.635478000 0.597688230
0.108889870 0.548845130 0.538645560
0.421802200 0.427957860 0.294612130
0.421582680 0.338140950 0.372951820
0.348463200 0.406733710 0.359938800
0.531053260 0.269425350 0.573693470
0.534739940 0.352188550 0.478338010
0.622379310 0.431318100 0.590484400
0.249487890 0.688332410 0.504398740
0.307513820 0.665302870 0.590691400
0.331913970 0.654107760 0.477040830
0.443296840 0.617587920 0.558492590
0.452983000 0.555031910 0.658556480
0.515876260 0.550952940 0.574738050
0.327116590 0.444034060 0.641250920
0.312427830 0.376472420 0.547160710
0.328995970 0.443622080 0.567717720
0.206367730 0.535304150 0.360417000
0.140987850 0.563327010 0.596738840
0.403571300 0.406554620 0.360370630
0.515977250 0.332833930 0.544054210
0.290560910 0.643705490 0.524309550
0.461570540 0.554176960 0.586094830
0.418272250 0.457484440 0.534082380
0.264607910 0.523483770 0.526460160
0.246854850 0.489530740 0.423571940
0.200325180 0.511015090 0.595575130
0.429052420 0.467742260 0.425230090
0.454438350 0.361664510 0.569291010
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)
0.66200854 0.47230780 0.59618486
0.68330082 0.46420396 0.65859594
0.69619853 0.45542076 0.54742368
0.15335157 0.51636929 0.36785236
0.21053324 0.60843766 0.36672472
0.22283504 0.51647989 0.29297131
0.11290468 0.54675253 0.65756109
0.15201444 0.63547800 0.59768823
0.10888987 0.54884513 0.53864556
0.42180220 0.42795786 0.29461213
0.42158268 0.33814095 0.37295182
0.34846320 0.40673371 0.35993880
0.53105326 0.26942535 0.57369347
0.53473994 0.35218855 0.47833801
0.62237931 0.43131810 0.59048440
0.24948789 0.68833241 0.50439874
0.30751382 0.66530287 0.59069140
0.33191397 0.65410776 0.47704083
0.44329684 0.61758792 0.55849259
0.45298300 0.55503191 0.65855648
0.51587626 0.55095294 0.57473805
0.32711659 0.44403406 0.64125092
0.31242783 0.37647242 0.54716071
0.32899597 0.44362208 0.56771772
0.20636773 0.53530415 0.36041700
0.14098785 0.56332701 0.59673884
0.40357130 0.40655462 0.36037063
0.51597725 0.33283393 0.54405421
0.29056091 0.64370549 0.52430955
0.46157054 0.55417696 0.58609483
0.41827225 0.45748444 0.53408238
0.26460791 0.52348377 0.52646016
0.24685485 0.48953074 0.42357194
0.20032518 0.51101509 0.59557513
0.42905242 0.46774226 0.42523009
0.45443835 0.36166451 0.56929101
position of ions in cartesian coordinates (Angst):
13.24017080 7.08461700 8.94277290
13.66601640 6.96305940 9.87893910
13.92397060 6.83131140 8.21135520
3.06703140 7.74553935 5.51778540
4.21066480 9.12656490 5.50087080
4.45670080 7.74719835 4.39456965
2.25809360 8.20128795 9.86341635
3.04028880 9.53217000 8.96532345
2.17779740 8.23267695 8.07968340
8.43604400 6.41936790 4.41918195
8.43165360 5.07211425 5.59427730
6.96926400 6.10100565 5.39908200
10.62106520 4.04138025 8.60540205
10.69479880 5.28282825 7.17507015
12.44758620 6.46977150 8.85726600
4.98975780 10.32498615 7.56598110
6.15027640 9.97954305 8.86037100
6.63827940 9.81161640 7.15561245
8.86593680 9.26381880 8.37738885
9.05966000 8.32547865 9.87834720
10.31752520 8.26429410 8.62107075
6.54233180 6.66051090 9.61876380
6.24855660 5.64708630 8.20741065
6.57991940 6.65433120 8.51576580
4.12735460 8.02956225 5.40625500
2.81975700 8.44990515 8.95108260
8.07142600 6.09831930 5.40555945
10.31954500 4.99250895 8.16081315
5.81121820 9.65558235 7.86464325
9.23141080 8.31265440 8.79142245
8.36544500 6.86226660 8.01123570
5.29215820 7.85225655 7.89690240
4.93709700 7.34296110 6.35357910
4.00650360 7.66522635 8.93362695
8.58104840 7.01613390 6.37845135
9.08876700 5.42496765 8.53936515
--------------------------------------------------------------------------------------------------------
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 541233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4077. 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 2540
Maximum index for augmentation-charges 2257 (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) : 0.6931623E+03 (-0.2070898E+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 = 5816.82918095
-Hartree energ DENC = -8374.96111275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.47682279
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.06033892
eigenvalues EBANDS = -546.40153964
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.16229287 eV
energy without entropy = 693.10195395 energy(sigma->0) = 693.14217989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5881031E+03 (-0.5329372E+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 = 5816.82918095
-Hartree energ DENC = -8374.96111275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.47682279
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.05115050
eigenvalues EBANDS = -1134.39316707
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.05917602 eV
energy without entropy = 105.11032652 energy(sigma->0) = 105.07622618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2524892E+03 (-0.2474464E+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 = 5816.82918095
-Hartree energ DENC = -8374.96111275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.47682279
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1386.93927381
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.42998232 eV
energy without entropy = -147.43578023 energy(sigma->0) = -147.43191496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2362379E+02 (-0.2347877E+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 = 5816.82918095
-Hartree energ DENC = -8374.96111275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.47682279
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1410.56305924
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.05376774 eV
energy without entropy = -171.05956565 energy(sigma->0) = -171.05570038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5401943E+00 (-0.5394776E+00)
number of electron 87.0000005 magnetization 30.9695110
augmentation part 4.3338316 magnetization 30.0805859
Broyden mixing:
rms(total) = 0.42050E+01 rms(broyden)= 0.42030E+01
rms(prec ) = 0.43831E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8374.96111275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.47682279
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1411.10325352
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.59396203 eV
energy without entropy = -171.59975993 energy(sigma->0) = -171.59589466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1016071E+03 (-0.2461638E+02)
number of electron 87.0000030 magnetization 26.4623707
augmentation part 3.9208062 magnetization 25.1412629
Broyden mixing:
rms(total) = 0.20217E+01 rms(broyden)= 0.20206E+01
rms(prec ) = 0.21048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8579.74729815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64155280
PAW double counting = 4262.47636539 -4242.10226701
entropy T*S EENTRO = 0.01187187
eigenvalues EBANDS = -1200.52452578
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.98687811 eV
energy without entropy = -69.99874998 energy(sigma->0) = -69.99083540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5031376E+02 (-0.3987739E+01)
number of electron 87.0000010 magnetization 22.5005776
augmentation part 3.6373443 magnetization 21.2172611
Broyden mixing:
rms(total) = 0.12898E+01 rms(broyden)= 0.12895E+01
rms(prec ) = 0.13279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
1.0282 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8684.35801992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.57253285
PAW double counting = 5794.48495966 -5774.84888249
entropy T*S EENTRO = 0.00579919
eigenvalues EBANDS = -1109.41445379
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.30064173 eV
energy without entropy = -120.30644092 energy(sigma->0) = -120.30257480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1421960E+02 (-0.6193156E+00)
number of electron 87.0000010 magnetization 16.8251933
augmentation part 3.6229577 magnetization 15.6159425
Broyden mixing:
rms(total) = 0.82992E+00 rms(broyden)= 0.82985E+00
rms(prec ) = 0.85315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
1.7453 1.1230 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8722.15918079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.25046611
PAW double counting = 6697.95924335 -6678.23318704
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1077.60080199
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52023970 eV
energy without entropy = -134.52603761 energy(sigma->0) = -134.52217234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3067096E+02 (-0.1322994E+01)
number of electron 87.0000008 magnetization 13.8232489
augmentation part 3.6363328 magnetization 12.7173444
Broyden mixing:
rms(total) = 0.40434E+00 rms(broyden)= 0.40420E+00
rms(prec ) = 0.41388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.2090 1.2870 0.7646 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8759.38128182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.42305163
PAW double counting = 7570.29345190 -7550.41106157
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1049.37858336
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.19120256 eV
energy without entropy = -165.19700046 energy(sigma->0) = -165.19313519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1134298E+02 (-0.5254593E+00)
number of electron 87.0000010 magnetization 10.1563197
augmentation part 3.6049797 magnetization 9.1121479
Broyden mixing:
rms(total) = 0.31296E+00 rms(broyden)= 0.31286E+00
rms(prec ) = 0.32138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
1.9095 1.9095 0.8569 0.8569 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.90526903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.98274746
PAW double counting = 7722.93433001 -7703.01959609
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.78961942
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.53418640 eV
energy without entropy = -176.53998430 energy(sigma->0) = -176.53611903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.7712666E+01 (-0.3951526E+00)
number of electron 87.0000010 magnetization 6.2890162
augmentation part 3.5805648 magnetization 5.3009501
Broyden mixing:
rms(total) = 0.20701E+00 rms(broyden)= 0.20691E+00
rms(prec ) = 0.21202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.6345 2.6345 1.1183 0.9098 0.7205 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8773.48414425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.05444485
PAW double counting = 7618.57842758 -7598.57059684
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.08820395
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.24685195 eV
energy without entropy = -184.25264986 energy(sigma->0) = -184.24878459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.4730228E+01 (-0.2474043E+00)
number of electron 87.0000011 magnetization 4.4871908
augmentation part 3.5772612 magnetization 3.5363544
Broyden mixing:
rms(total) = 0.12227E+00 rms(broyden)= 0.12221E+00
rms(prec ) = 0.12654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
3.5040 2.3542 1.3305 0.9069 0.9069 0.6239 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8773.81497771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.16499482
PAW double counting = 7539.83748838 -7519.73585696
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.69194950
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.97708031 eV
energy without entropy = -188.98287821 energy(sigma->0) = -188.97901294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1454376E+01 (-0.3983258E-01)
number of electron 87.0000011 magnetization 2.7945966
augmentation part 3.5735986 magnetization 1.8573648
Broyden mixing:
rms(total) = 0.77022E-01 rms(broyden)= 0.76996E-01
rms(prec ) = 0.80128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
4.6264 2.3049 1.3956 1.1347 0.8618 0.8618 0.6225 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8775.38818708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.91439779
PAW double counting = 7510.65205957 -7490.56544535
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.30750172
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.43145613 eV
energy without entropy = -190.43725403 energy(sigma->0) = -190.43338876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.9948388E+00 (-0.1775763E-01)
number of electron 87.0000010 magnetization 2.1403004
augmentation part 3.5790296 magnetization 1.2138605
Broyden mixing:
rms(total) = 0.50441E-01 rms(broyden)= 0.50424E-01
rms(prec ) = 0.52829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
5.1341 2.0180 2.0180 1.1144 0.9944 0.9944 0.7477 0.6242 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8773.87848783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77362055
PAW double counting = 7457.25918874 -7437.16716985
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.67666723
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.42629495 eV
energy without entropy = -191.43209285 energy(sigma->0) = -191.42822758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4256176E+00 (-0.3229869E-02)
number of electron 87.0000010 magnetization 1.4689230
augmentation part 3.5735800 magnetization 0.5455683
Broyden mixing:
rms(total) = 0.31027E-01 rms(broyden)= 0.31019E-01
rms(prec ) = 0.32779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
5.7111 2.2609 2.2609 1.4560 1.1467 0.8474 0.8474 0.7649 0.6245 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8774.52828829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.39334939
PAW double counting = 7461.44062779 -7441.36373573
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.05708638
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.85191255 eV
energy without entropy = -191.85771045 energy(sigma->0) = -191.85384518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5331481E+00 (-0.2425863E-02)
number of electron 87.0000010 magnetization 1.2251524
augmentation part 3.5708782 magnetization 0.3024316
Broyden mixing:
rms(total) = 0.17060E-01 rms(broyden)= 0.17056E-01
rms(prec ) = 0.18208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
6.1970 2.5734 2.5734 1.4149 1.0879 1.0879 0.8375 0.8375 0.6922 0.6224
0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8774.14831973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.84631190
PAW double counting = 7461.28603529 -7441.21322561
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.41908314
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.38506062 eV
energy without entropy = -192.39085853 energy(sigma->0) = -192.38699326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2247876E+00 (-0.7979196E-03)
number of electron 87.0000010 magnetization 1.0881391
augmentation part 3.5722083 magnetization 0.1650919
Broyden mixing:
rms(total) = 0.98557E-02 rms(broyden)= 0.98540E-02
rms(prec ) = 0.10687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
6.4944 3.1264 2.2651 1.6344 1.2314 1.2314 0.9149 0.9149 0.8022 0.6958
0.6223 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8773.60013307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.59958292
PAW double counting = 7464.12062565 -7444.04385303
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.94929139
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.60984826 eV
energy without entropy = -192.61564616 energy(sigma->0) = -192.61178089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1397694E+00 (-0.6023125E-03)
number of electron 87.0000010 magnetization 1.0291997
augmentation part 3.5735762 magnetization 0.1060119
Broyden mixing:
rms(total) = 0.57056E-02 rms(broyden)= 0.57035E-02
rms(prec ) = 0.63864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
6.7008 3.5710 2.0626 2.0626 1.4303 0.9962 0.9962 0.8994 0.8994 0.7118
0.7118 0.6250 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8773.07963127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43952519
PAW double counting = 7467.84330288 -7447.76148716
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.45454801
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.74961770 eV
energy without entropy = -192.75541561 energy(sigma->0) = -192.75155034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.7420571E-01 (-0.4843173E-03)
number of electron 87.0000010 magnetization 1.0097013
augmentation part 3.5726523 magnetization 0.0865506
Broyden mixing:
rms(total) = 0.26493E-02 rms(broyden)= 0.26479E-02
rms(prec ) = 0.31839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
6.8352 3.7837 2.2616 2.2616 1.3878 1.0887 1.0887 0.9115 0.9115 0.8034
0.8034 0.6581 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8773.00803187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.37039674
PAW double counting = 7471.74398269 -7451.66235451
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.53103712
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.82382341 eV
energy without entropy = -192.82962132 energy(sigma->0) = -192.82575605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1680160E-01 (-0.3524733E-03)
number of electron 87.0000010 magnetization 1.0029994
augmentation part 3.5724037 magnetization 0.0798464
Broyden mixing:
rms(total) = 0.15121E-02 rms(broyden)= 0.15113E-02
rms(prec ) = 0.19868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
6.8983 3.9466 2.3580 2.3580 1.4832 1.0433 1.0433 0.9852 0.8924 0.8924
0.8580 0.7202 0.6399 0.6112 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.88898614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35041215
PAW double counting = 7471.52780771 -7451.44570406
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.64737534
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84062501 eV
energy without entropy = -192.84642292 energy(sigma->0) = -192.84255765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4258301E-02 (-0.6854405E-03)
number of electron 87.0000010 magnetization 1.0014648
augmentation part 3.5725608 magnetization 0.0781832
Broyden mixing:
rms(total) = 0.13875E-02 rms(broyden)= 0.13863E-02
rms(prec ) = 0.16867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
6.9056 3.9875 2.3725 2.3725 1.5429 1.0164 1.0164 0.9453 0.9453 0.8898
0.8898 0.7293 0.6387 0.6049 0.5587 0.4829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.81623594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34555817
PAW double counting = 7471.38748117 -7451.30549906
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.71940832
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84488331 eV
energy without entropy = -192.85068122 energy(sigma->0) = -192.84681595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7524756E-03 (-0.3110847E-03)
number of electron 87.0000010 magnetization 0.9994754
augmentation part 3.5725133 magnetization 0.0762430
Broyden mixing:
rms(total) = 0.93736E-03 rms(broyden)= 0.93665E-03
rms(prec ) = 0.12472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
6.9369 4.0896 2.4404 2.4404 1.6771 1.0535 1.0535 1.1336 1.1336 0.8310
0.8310 0.8375 0.7298 0.6324 0.6024 0.6024 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.79393544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34484932
PAW double counting = 7471.64516504 -7451.56343087
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.74150450
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84563579 eV
energy without entropy = -192.85143369 energy(sigma->0) = -192.84756842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2939699E-02 (-0.2303949E-02)
number of electron 87.0000010 magnetization 0.9994800
augmentation part 3.5724661 magnetization 0.0763469
Broyden mixing:
rms(total) = 0.29375E-02 rms(broyden)= 0.29350E-02
rms(prec ) = 0.30152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
6.9370 4.0910 2.4394 2.4394 1.6834 1.0561 1.0561 1.1315 1.1315 0.8319
0.8319 0.8383 0.7297 0.6315 0.6018 0.6018 0.3687 0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.74455082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34324657
PAW double counting = 7471.28525770 -7451.20380997
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.79193963
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.84857549 eV
energy without entropy = -192.85437339 energy(sigma->0) = -192.85050812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6431805E+02 (-0.6175801E+02)
number of electron 87.0000444 magnetization 0.9988390
augmentation part 3.4188721 magnetization 2.9264475
Broyden mixing:
rms(total) = 0.43391E+01 rms(broyden)= 0.43385E+01
rms(prec ) = 0.43644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
6.9372 4.0924 2.4379 2.4379 1.6963 1.0569 1.0569 1.1234 1.1234 0.8345
0.8345 0.8378 0.7275 0.6312 0.6025 0.6025 0.3760 0.0000 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.74337547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34321754
PAW double counting = 7471.29349112 -7451.21203526
entropy T*S EENTRO = -0.05606207
eigenvalues EBANDS = -1107.04928332
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.16662470 eV
energy without entropy = -257.11056263 energy(sigma->0) = -257.14793735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.6457878E+02 (-0.4799958E+02)
number of electron 87.0000213 magnetization 0.9890448
augmentation part 3.5656127 magnetization 0.0728886
Broyden mixing:
rms(total) = 0.64002E-01 rms(broyden)= 0.27933E-01
rms(prec ) = 0.28913E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
6.9367 4.0945 2.4373 2.4373 1.7024 1.0563 1.0563 1.1252 1.1252 0.8357
0.8357 0.8301 0.7299 0.6301 0.6026 0.6026 0.3765 0.0022 0.0003 0.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.74089758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.42984986
PAW double counting = 7472.00588996 -7451.92437209
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.62153751
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.58784669 eV
energy without entropy = -192.59364459 energy(sigma->0) = -192.58977932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2457150E+00 (-0.1478485E+00)
number of electron 87.0000016 magnetization 1.0007783
augmentation part 3.5739040 magnetization 0.0797015
Broyden mixing:
rms(total) = 0.23379E-01 rms(broyden)= 0.20216E-01
rms(prec ) = 0.20626E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
6.9369 4.0934 2.4378 2.4378 1.6970 1.0571 1.0571 1.1255 1.1255 0.8363
0.8363 0.8349 0.7282 0.6303 0.6028 0.6028 0.3771 0.1000 0.1000 0.0003
0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.13418878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.32754353
PAW double counting = 7470.67441386 -7450.57597970
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1043.38857127
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.83356169 eV
energy without entropy = -192.83935959 energy(sigma->0) = -192.83549432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3127080E-01 (-0.4929017E-02)
number of electron 87.0000019 magnetization 0.9993150
augmentation part 3.5734206 magnetization 0.0771212
Broyden mixing:
rms(total) = 0.15780E-01 rms(broyden)= 0.15587E-01
rms(prec ) = 0.15986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
6.9371 4.0958 2.4436 2.4436 1.7045 1.0545 1.0545 1.1254 1.1254 0.8322
0.8322 0.8344 0.7305 0.6273 0.6024 0.6024 0.2841 0.2841 0.3625 0.2000
0.0003 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.33553915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.33083747
PAW double counting = 7469.81135045 -7449.72044685
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1043.21425506
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.86483248 eV
energy without entropy = -192.87063039 energy(sigma->0) = -192.86676512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2926674E+05 (-0.2912591E+05)
number of electron 86.9661755 magnetization 0.9990809
augmentation part 2.0624904 magnetization 9.5641097
Broyden mixing:
rms(total) = 0.34323E+02 rms(broyden)= 0.34323E+02
rms(prec ) = 0.34363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
6.9375 4.0976 2.4418 2.4418 1.7108 1.0562 1.0562 1.1171 1.1171 0.8368
0.8368 0.8288 0.7300 0.6281 0.6037 0.6037 0.2968 0.2968 0.3618 0.2052
0.0176 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.38542042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.33232065
PAW double counting = 7469.24811818 -7449.15900913
entropy T*S EENTRO = -0.03937783
eigenvalues EBANDS = -30309.85863018
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29459.60457597 eV
energy without entropy = -29459.56519814 energy(sigma->0) = -29459.59145003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.2298128E+05 (-0.4229785E+04)
number of electron 87.7253519 magnetization 0.9951376
augmentation part 1.4259229 magnetization 21.0029087
Broyden mixing:
rms(total) = 0.30423E+02 rms(broyden)= 0.30422E+02
rms(prec ) = 0.30521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
6.9375 4.0976 2.4416 2.4416 1.7117 1.0560 1.0560 1.1177 1.1177 0.8383
0.8383 0.8280 0.7293 0.6277 0.6041 0.6041 0.3002 0.3002 0.3605 0.2085
0.0176 0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.38671694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.83817749
PAW double counting = 7480.22637277 -7460.13572262
entropy T*S EENTRO = -0.00398170
eigenvalues EBANDS = -7329.12078606
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6478.32523429 eV
energy without entropy = -6478.32125259 energy(sigma->0) = -6478.32390705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1626785E+04 (-0.2847810E+04)
number of electron 88.9686771 magnetization 0.9907419
augmentation part 1.8297675 magnetization 16.4047084
Broyden mixing:
rms(total) = 0.40151E+02 rms(broyden)= 0.40151E+02
rms(prec ) = 0.40196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
6.9375 4.0976 2.4416 2.4416 1.7116 1.0560 1.0560 1.1177 1.1177 0.8384
0.8384 0.8280 0.7293 0.6277 0.6041 0.6041 0.3005 0.3005 0.3604 0.2086
0.0176 0.0001 0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.22056899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.11657560
PAW double counting = 7478.20697856 -7458.11607429
entropy T*S EENTRO = -0.00328581
eigenvalues EBANDS = -5702.78118240
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4851.54013458 eV
energy without entropy = -4851.53684877 energy(sigma->0) = -4851.53903931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6586321E+04 (-0.2990323E+04)
number of electron 88.9054067 magnetization 0.9927464
augmentation part 1.1002923 magnetization 30.0500473
Broyden mixing:
rms(total) = 0.42631E+02 rms(broyden)= 0.42631E+02
rms(prec ) = 0.42738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
6.9375 4.0978 2.4419 2.4419 1.7125 1.0551 1.0551 1.1171 1.1171 0.8374
0.8374 0.8300 0.7291 0.6274 0.6041 0.6041 0.3018 0.3018 0.3632 0.2101
0.0176 0.0004 0.0004 0.0003 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.05100420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.75655934
PAW double counting = 7476.95446604 -7456.86331541
entropy T*S EENTRO = -0.01755239
eigenvalues EBANDS = -12289.89745701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11437.86088087 eV
energy without entropy = -11437.84332848 energy(sigma->0) = -11437.85503007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1541751E+06 (-0.3376394E+05)
number of electron 87.7501141 magnetization 0.9963498
augmentation part 0.6225211 magnetization 38.5649172
Broyden mixing:
rms(total) = 0.57898E+02 rms(broyden)= 0.57898E+02
rms(prec ) = 0.58027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
6.9377 4.0980 2.4416 2.4416 1.7120 1.0538 1.0538 1.1196 1.1196 0.8398
0.8398 0.8205 0.7284 0.6277 0.6009 0.6009 0.3068 0.3068 0.3742 0.2112
0.0176 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.11538415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77391580
PAW double counting = 7477.93537910 -7457.84443350
entropy T*S EENTRO = 0.00527902
eigenvalues EBANDS = -166464.94106795
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165612.92888890 eV
energy without entropy = -165612.93416793 energy(sigma->0) = -165612.93064858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7955334E+05 (-0.2291364E+06)
number of electron 87.5668858 magnetization 0.9915611
augmentation part -0.2095421 magnetization 57.6132035
Broyden mixing:
rms(total) = 0.97988E+02 rms(broyden)= 0.97988E+02
rms(prec ) = 0.98109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
6.9378 4.0978 2.4411 2.4411 1.7075 1.0543 1.0543 1.1227 1.1227 0.8404
0.8404 0.8121 0.7310 0.6283 0.5991 0.5991 0.3099 0.3099 0.3790 0.2130
0.0176 0.0004 0.0004 0.0004 0.0004 0.0004 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.13100457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18045100
PAW double counting = 7477.94629593 -7457.85532114
entropy T*S EENTRO = -0.03285187
eigenvalues EBANDS = -246017.62896796
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245166.26397584 eV
energy without entropy = -245166.23112397 energy(sigma->0) = -245166.25302522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.6636246E+05 (-0.1758482E+06)
number of electron 86.5526417 magnetization 0.9955272
augmentation part -0.9294814 magnetization 62.9700774
Broyden mixing:
rms(total) = 0.13152E+03 rms(broyden)= 0.13152E+03
rms(prec ) = 0.13165E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
6.9378 4.0977 2.4413 2.4413 1.7075 1.0542 1.0542 1.1228 1.1228 0.8402
0.8402 0.8126 0.7309 0.6283 0.5991 0.5991 0.3105 0.3105 0.3792 0.2134
0.0176 0.0004 0.0004 0.0003 0.0004 0.0004 0.0001 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5816.82918095
-Hartree energ DENC = -8772.23177884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.23362712
PAW double counting = 7478.86006082 -7458.76839680
entropy T*S EENTRO = 0.00593367
eigenvalues EBANDS = -179655.15950450
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178803.80263578 eV
energy without entropy = -178803.80856945 energy(sigma->0) = -178803.80461367
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----------------------------------------- Iteration 1( 35) ---------------------------------------
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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 = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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