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 2024.08.18 20:45:17
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 0.812 0.391 0.590- 2 1.04 3 1.04
2 0.829 0.421 0.648- 1 1.04
3 0.851 0.402 0.546- 1 1.04
4 0.143 0.520 0.364- 25 1.10
5 0.195 0.617 0.372- 25 1.10
6 0.214 0.532 0.293- 25 1.10
7 0.101 0.556 0.657- 26 1.10
8 0.143 0.645 0.600- 26 1.10
9 0.097 0.562 0.538- 26 1.10
10 0.412 0.438 0.294- 27 1.10
11 0.409 0.347 0.371- 27 1.10
12 0.337 0.417 0.356- 27 1.10
13 0.517 0.273 0.573- 28 1.10
14 0.524 0.350 0.483- 28 1.10
15 0.542 0.385 0.594- 28 1.11
16 0.239 0.696 0.505- 29 1.10
17 0.295 0.671 0.593- 29 1.10
18 0.322 0.661 0.481- 29 1.10
19 0.433 0.621 0.559- 30 1.10
20 0.441 0.558 0.659- 30 1.10
21 0.504 0.553 0.576- 30 1.10
22 0.315 0.451 0.641- 24 1.10
23 0.299 0.382 0.548- 24 1.10
24 0.316 0.450 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.195 0.544 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.130 0.573 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.392 0.416 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.509 0.343 0.553- 13 1.10 14 1.10 15 1.11 36 1.43
29 0.279 0.650 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.450 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.406 0.461 0.534- 35 1.66 36 1.66 30 1.87 24 1.87
32 0.253 0.530 0.526- 33 1.66 34 1.66 24 1.86 29 1.88
33 0.235 0.498 0.423- 25 1.42 32 1.66
34 0.187 0.518 0.594- 26 1.42 32 1.66
35 0.416 0.476 0.425- 27 1.43 31 1.66
36 0.440 0.364 0.566- 28 1.43 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.811757600 0.391191120 0.589838590
0.828547660 0.421131330 0.647979920
0.851338650 0.402094130 0.546089350
0.142609910 0.520103900 0.363699580
0.194702480 0.616957460 0.372286280
0.214026910 0.532045160 0.293100030
0.101116880 0.556431390 0.656941140
0.142938150 0.644754320 0.599877200
0.097433110 0.562336460 0.538127430
0.412042560 0.438385890 0.293876960
0.409248620 0.347445750 0.371029020
0.337064920 0.417043950 0.355827400
0.516603880 0.273061980 0.572900350
0.524134100 0.350097730 0.482563490
0.541973450 0.385392700 0.594198400
0.239082910 0.695640540 0.505057880
0.294878190 0.671152420 0.593460750
0.321810920 0.660522290 0.480813610
0.432986130 0.621014860 0.558923360
0.441318190 0.558389410 0.659295110
0.504409350 0.552892280 0.575858060
0.315014090 0.451021790 0.641377630
0.299305640 0.382413160 0.548382310
0.316436280 0.449663140 0.567790070
0.194665440 0.544258000 0.360701430
0.129858550 0.573288060 0.596711520
0.392207860 0.416354070 0.358635140
0.509044210 0.342872920 0.552972770
0.279314250 0.650262910 0.526238960
0.450107320 0.557209640 0.586874820
0.406277020 0.460543580 0.534210520
0.252816010 0.530210650 0.526350720
0.235394050 0.497573990 0.422885070
0.187488190 0.517869050 0.594009370
0.416109820 0.476371430 0.425316990
0.440192730 0.364329500 0.565708410
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)
0.81175760 0.39119112 0.58983859
0.82854766 0.42113133 0.64797992
0.85133865 0.40209413 0.54608935
0.14260991 0.52010390 0.36369958
0.19470248 0.61695746 0.37228628
0.21402691 0.53204516 0.29310003
0.10111688 0.55643139 0.65694114
0.14293815 0.64475432 0.59987720
0.09743311 0.56233646 0.53812743
0.41204256 0.43838589 0.29387696
0.40924862 0.34744575 0.37102902
0.33706492 0.41704395 0.35582740
0.51660388 0.27306198 0.57290035
0.52413410 0.35009773 0.48256349
0.54197345 0.38539270 0.59419840
0.23908291 0.69564054 0.50505788
0.29487819 0.67115242 0.59346075
0.32181092 0.66052229 0.48081361
0.43298613 0.62101486 0.55892336
0.44131819 0.55838941 0.65929511
0.50440935 0.55289228 0.57585806
0.31501409 0.45102179 0.64137763
0.29930564 0.38241316 0.54838231
0.31643628 0.44966314 0.56779007
0.19466544 0.54425800 0.36070143
0.12985855 0.57328806 0.59671152
0.39220786 0.41635407 0.35863514
0.50904421 0.34287292 0.55297277
0.27931425 0.65026291 0.52623896
0.45010732 0.55720964 0.58687482
0.40627702 0.46054358 0.53421052
0.25281601 0.53021065 0.52635072
0.23539405 0.49757399 0.42288507
0.18748819 0.51786905 0.59400937
0.41610982 0.47637143 0.42531699
0.44019273 0.36432950 0.56570841
position of ions in cartesian coordinates (Angst):
16.23515200 5.86786680 8.84757885
16.57095320 6.31696995 9.71969880
17.02677300 6.03141195 8.19134025
2.85219820 7.80155850 5.45549370
3.89404960 9.25436190 5.58429420
4.28053820 7.98067740 4.39650045
2.02233760 8.34647085 9.85411710
2.85876300 9.67131480 8.99815800
1.94866220 8.43504690 8.07191145
8.24085120 6.57578835 4.40815440
8.18497240 5.21168625 5.56543530
6.74129840 6.25565925 5.33741100
10.33207760 4.09592970 8.59350525
10.48268200 5.25146595 7.23845235
10.83946900 5.78089050 8.91297600
4.78165820 10.43460810 7.57586820
5.89756380 10.06728630 8.90191125
6.43621840 9.90783435 7.21220415
8.65972260 9.31522290 8.38385040
8.82636380 8.37584115 9.88942665
10.08818700 8.29338420 8.63787090
6.30028180 6.76532685 9.62066445
5.98611280 5.73619740 8.22573465
6.32872560 6.74494710 8.51685105
3.89330880 8.16387000 5.41052145
2.59717100 8.59932090 8.95067280
7.84415720 6.24531105 5.37952710
10.18088420 5.14309380 8.29459155
5.58628500 9.75394365 7.89358440
9.00214640 8.35814460 8.80312230
8.12554040 6.90815370 8.01315780
5.05632020 7.95315975 7.89526080
4.70788100 7.46360985 6.34327605
3.74976380 7.76803575 8.91014055
8.32219640 7.14557145 6.37975485
8.80385460 5.46494250 8.48562615
--------------------------------------------------------------------------------------------------------
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 541230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4074. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 2260 (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 : 400
total energy-change (2. order) : 0.6214854E+03 (-0.2139607E+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 = 5561.12203227
-Hartree energ DENC = -8126.14241616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04345324
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00137445
eigenvalues EBANDS = -610.69488524
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.48541227 eV
energy without entropy = 621.48678671 energy(sigma->0) = 621.48587041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5406138E+03 (-0.4854410E+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 = 5561.12203227
-Hartree energ DENC = -8126.14241616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04345324
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01361308
eigenvalues EBANDS = -1151.32362634
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.87165868 eV
energy without entropy = 80.85804560 energy(sigma->0) = 80.86712099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2285793E+03 (-0.2268618E+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 = 5561.12203227
-Hartree energ DENC = -8126.14241616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04345324
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00210620
eigenvalues EBANDS = -1379.89139264
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.70761449 eV
energy without entropy = -147.70972069 energy(sigma->0) = -147.70831655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2156723E+02 (-0.2141811E+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 = 5561.12203227
-Hartree energ DENC = -8126.14241616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04345324
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01407789
eigenvalues EBANDS = -1401.47059605
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27484621 eV
energy without entropy = -169.28892410 energy(sigma->0) = -169.27953884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4668171E+00 (-0.4655398E+00)
number of electron 86.9999970 magnetization 30.9695109
augmentation part 4.2634679 magnetization 30.1115938
Broyden mixing:
rms(total) = 0.41830E+01 rms(broyden)= 0.41805E+01
rms(prec ) = 0.43558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8126.14241616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04345324
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01452991
eigenvalues EBANDS = -1401.93786519
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.74166333 eV
energy without entropy = -169.75619324 energy(sigma->0) = -169.74650663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9841891E+02 (-0.2404681E+02)
number of electron 86.9999977 magnetization 26.4593731
augmentation part 3.8627712 magnetization 25.1550089
Broyden mixing:
rms(total) = 0.20296E+01 rms(broyden)= 0.20286E+01
rms(prec ) = 0.21137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8328.62438922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.61301851
PAW double counting = 4237.84407072 -4217.36880760
entropy T*S EENTRO = 0.01666012
eigenvalues EBANDS = -1195.35358254
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32275593 eV
energy without entropy = -71.33941605 energy(sigma->0) = -71.32830931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5021903E+02 (-0.4024630E+01)
number of electron 86.9999979 magnetization 22.4617468
augmentation part 3.5873425 magnetization 21.2273273
Broyden mixing:
rms(total) = 0.12843E+01 rms(broyden)= 0.12840E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
1.0463 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8433.43406051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.66890590
PAW double counting = 5748.24929870 -5728.51579383
entropy T*S EENTRO = 0.01656813
eigenvalues EBANDS = -1104.07697902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.54178655 eV
energy without entropy = -121.55835468 energy(sigma->0) = -121.54730926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1490985E+02 (-0.6385998E+00)
number of electron 86.9999980 magnetization 16.9126421
augmentation part 3.5714716 magnetization 15.7533171
Broyden mixing:
rms(total) = 0.82328E+00 rms(broyden)= 0.82320E+00
rms(prec ) = 0.84706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
1.7142 1.1172 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8473.04997602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.81956291
PAW double counting = 6657.14030566 -6637.28382687
entropy T*S EENTRO = 0.01883455
eigenvalues EBANDS = -1070.64681031
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.45163601 eV
energy without entropy = -136.47047056 energy(sigma->0) = -136.45791419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2864413E+02 (-0.1236406E+01)
number of electron 86.9999979 magnetization 13.7536722
augmentation part 3.5859756 magnetization 12.6552406
Broyden mixing:
rms(total) = 0.40774E+00 rms(broyden)= 0.40758E+00
rms(prec ) = 0.41780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.2075 1.3117 0.7646 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8509.66439178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.59261501
PAW double counting = 7480.52628507 -7460.50109163
entropy T*S EENTRO = 0.02617407
eigenvalues EBANDS = -1042.62563312
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.09576831 eV
energy without entropy = -165.12194237 energy(sigma->0) = -165.10449300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1159350E+02 (-0.5632881E+00)
number of electron 86.9999979 magnetization 10.3712997
augmentation part 3.5582547 magnetization 9.2926552
Broyden mixing:
rms(total) = 0.31022E+00 rms(broyden)= 0.31009E+00
rms(prec ) = 0.31882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
1.9014 1.9014 0.8324 0.8324 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8524.10431317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.00124753
PAW double counting = 7637.26347122 -7617.19052332
entropy T*S EENTRO = 0.03260736
eigenvalues EBANDS = -1032.24203123
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.68926754 eV
energy without entropy = -176.72187490 energy(sigma->0) = -176.70013666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6929208E+01 (-0.3354963E+00)
number of electron 86.9999980 magnetization 6.4772101
augmentation part 3.5344483 magnetization 5.4466652
Broyden mixing:
rms(total) = 0.21105E+00 rms(broyden)= 0.21096E+00
rms(prec ) = 0.21662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
2.5779 2.5779 1.1515 0.8842 0.7078 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8525.86190262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.67590951
PAW double counting = 7543.20373172 -7523.05639009
entropy T*S EENTRO = 0.02991557
eigenvalues EBANDS = -1032.16001341
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.61847524 eV
energy without entropy = -183.64839082 energy(sigma->0) = -183.62844710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4649521E+01 (-0.2336791E+00)
number of electron 86.9999979 magnetization 5.0744196
augmentation part 3.5272818 magnetization 4.1099297
Broyden mixing:
rms(total) = 0.14090E+00 rms(broyden)= 0.14073E+00
rms(prec ) = 0.14576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
3.0147 2.5037 1.2192 0.7838 0.6388 0.7499 0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8527.16310246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80035422
PAW double counting = 7459.41103647 -7439.17494983
entropy T*S EENTRO = 0.02808834
eigenvalues EBANDS = -1031.71969750
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.26799668 eV
energy without entropy = -188.29608502 energy(sigma->0) = -188.27735946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1060880E+01 (-0.2394247E-01)
number of electron 86.9999979 magnetization 3.4110305
augmentation part 3.5248672 magnetization 2.4369857
Broyden mixing:
rms(total) = 0.91846E-01 rms(broyden)= 0.91819E-01
rms(prec ) = 0.95643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
4.2616 2.3000 1.3311 0.8372 0.8372 0.8591 0.6204 0.7506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8528.33608019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.87596577
PAW double counting = 7433.95090093 -7413.71376351
entropy T*S EENTRO = 0.03439428
eigenvalues EBANDS = -1030.69056776
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.32887640 eV
energy without entropy = -189.36327068 energy(sigma->0) = -189.34034116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1069939E+01 (-0.2372584E-01)
number of electron 86.9999980 magnetization 2.8030291
augmentation part 3.5306800 magnetization 1.8550147
Broyden mixing:
rms(total) = 0.73809E-01 rms(broyden)= 0.73663E-01
rms(prec ) = 0.78597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
4.5874 2.1198 1.7422 0.9522 0.9522 0.6887 0.6173 0.7033 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8527.87223869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77362489
PAW double counting = 7391.57290902 -7371.32873260
entropy T*S EENTRO = 0.03273659
eigenvalues EBANDS = -1031.12738885
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.39881556 eV
energy without entropy = -190.43155215 energy(sigma->0) = -190.40972776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3384515E+00 (-0.4869868E-02)
number of electron 86.9999980 magnetization 1.9520128
augmentation part 3.5290512 magnetization 1.0253523
Broyden mixing:
rms(total) = 0.44546E-01 rms(broyden)= 0.44488E-01
rms(prec ) = 0.46938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
5.3491 1.9880 1.9880 1.1339 0.9319 0.9319 0.6823 0.6212 0.7156 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8528.60625298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.47232420
PAW double counting = 7390.21821082 -7369.99009743
entropy T*S EENTRO = 0.03492482
eigenvalues EBANDS = -1030.41665054
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.73726704 eV
energy without entropy = -190.77219185 energy(sigma->0) = -190.74890864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6046996E+00 (-0.4327642E-02)
number of electron 86.9999980 magnetization 1.4587180
augmentation part 3.5265830 magnetization 0.5436864
Broyden mixing:
rms(total) = 0.30092E-01 rms(broyden)= 0.30051E-01
rms(prec ) = 0.32051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
5.8381 2.3245 2.3245 1.3222 1.0833 0.6976 0.6976 0.8984 0.7641 0.6260
0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8528.04475200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80964064
PAW double counting = 7370.59081218 -7350.36718768
entropy T*S EENTRO = 0.03501463
eigenvalues EBANDS = -1030.91576845
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.34196662 eV
energy without entropy = -191.37698125 energy(sigma->0) = -191.35363816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3703785E+00 (-0.1563220E-02)
number of electron 86.9999980 magnetization 1.2216191
augmentation part 3.5239934 magnetization 0.3189402
Broyden mixing:
rms(total) = 0.16301E-01 rms(broyden)= 0.16253E-01
rms(prec ) = 0.17597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
6.2861 2.5317 2.5317 1.3869 0.9595 0.9595 0.6875 0.6875 0.9377 0.7605
0.6325 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8527.99024762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45884345
PAW double counting = 7380.19800129 -7359.98033968
entropy T*S EENTRO = 0.03508338
eigenvalues EBANDS = -1030.98395996
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.71234507 eV
energy without entropy = -191.74742845 energy(sigma->0) = -191.72403953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2022483E+00 (-0.3944919E-03)
number of electron 86.9999979 magnetization 1.0656374
augmentation part 3.5253384 magnetization 0.1714197
Broyden mixing:
rms(total) = 0.94546E-02 rms(broyden)= 0.94395E-02
rms(prec ) = 0.10361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
6.6472 2.9143 2.3870 1.3392 1.3392 1.3385 0.6872 0.6872 0.8611 0.8611
0.7163 0.6484 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8527.39410084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22929620
PAW double counting = 7381.48156149 -7361.26094577
entropy T*S EENTRO = 0.03524338
eigenvalues EBANDS = -1031.55592194
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91459341 eV
energy without entropy = -191.94983679 energy(sigma->0) = -191.92634120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1455205E+00 (-0.3220515E-03)
number of electron 86.9999979 magnetization 1.0211501
augmentation part 3.5269193 magnetization 0.1313921
Broyden mixing:
rms(total) = 0.62094E-02 rms(broyden)= 0.61957E-02
rms(prec ) = 0.69167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
6.8535 3.4584 2.0974 2.0974 1.4475 0.9479 0.9479 0.6860 0.6860 0.8376
0.8376 0.6211 0.6587 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.69773594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05545659
PAW double counting = 7385.27979095 -7365.05413091
entropy T*S EENTRO = 0.03527038
eigenvalues EBANDS = -1032.22903909
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06011394 eV
energy without entropy = -192.09538433 energy(sigma->0) = -192.07187074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6215189E-01 (-0.8344373E-04)
number of electron 86.9999979 magnetization 1.0069598
augmentation part 3.5261109 magnetization 0.1178670
Broyden mixing:
rms(total) = 0.30537E-02 rms(broyden)= 0.30496E-02
rms(prec ) = 0.36363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6297
6.9561 3.6859 2.2154 2.2154 1.4590 1.0214 1.0214 0.6883 0.6883 0.9045
0.9045 0.7306 0.7073 0.6236 0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.60088856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99869712
PAW double counting = 7390.21229347 -7369.98679704
entropy T*S EENTRO = 0.03525241
eigenvalues EBANDS = -1032.33109730
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12226583 eV
energy without entropy = -192.15751824 energy(sigma->0) = -192.13401663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1225626E-01 (-0.5259488E-04)
number of electron 86.9999979 magnetization 1.0022926
augmentation part 3.5252798 magnetization 0.1129094
Broyden mixing:
rms(total) = 0.18425E-02 rms(broyden)= 0.18385E-02
rms(prec ) = 0.22929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
6.9996 3.7844 2.3007 2.3007 1.3646 1.0471 1.0471 0.6891 0.6891 0.9469
0.9469 0.7719 0.7719 0.6683 0.6182 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.52883648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98765190
PAW double counting = 7391.00376990 -7370.77885811
entropy T*S EENTRO = 0.03525087
eigenvalues EBANDS = -1032.40377423
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13452209 eV
energy without entropy = -192.16977295 energy(sigma->0) = -192.14627238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2595842E-02 (-0.5955677E-05)
number of electron 86.9999979 magnetization 0.9995917
augmentation part 3.5253565 magnetization 0.1097461
Broyden mixing:
rms(total) = 0.12675E-02 rms(broyden)= 0.12668E-02
rms(prec ) = 0.16597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
7.0246 3.8812 2.3425 2.3425 1.3278 1.3278 0.9315 0.9315 0.6893 0.6893
0.9394 0.8564 0.8564 0.6980 0.6241 0.6241 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.42886843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98162629
PAW double counting = 7390.05988820 -7369.83487046
entropy T*S EENTRO = 0.03526334
eigenvalues EBANDS = -1032.50043095
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13711793 eV
energy without entropy = -192.17238127 energy(sigma->0) = -192.14887238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1427114E-02 (-0.1811445E-04)
number of electron 86.9999979 magnetization 0.9985900
augmentation part 3.5255106 magnetization 0.1083802
Broyden mixing:
rms(total) = 0.75606E-03 rms(broyden)= 0.75540E-03
rms(prec ) = 0.10974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
7.0429 4.0066 2.4172 2.4172 1.4802 1.4802 0.9822 0.9822 1.0416 0.6886
0.6886 0.8432 0.8432 0.6873 0.6873 0.6245 0.6265 0.6265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.34909623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97833775
PAW double counting = 7389.77736339 -7369.55233991
entropy T*S EENTRO = 0.03527099
eigenvalues EBANDS = -1032.57835512
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13854505 eV
energy without entropy = -192.17381604 energy(sigma->0) = -192.15030204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3509879E-03 ( 0.1674234E-04)
number of electron 86.9999979 magnetization 0.9985270
augmentation part 3.5255252 magnetization 0.1080450
Broyden mixing:
rms(total) = 0.62865E-03 rms(broyden)= 0.62811E-03
rms(prec ) = 0.87514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
7.0535 4.1115 2.4647 2.4647 1.5939 1.5939 1.0045 1.0045 1.0487 0.6892
0.6892 0.8344 0.8344 0.7729 0.6731 0.6402 0.6402 0.5220 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.29460848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97681701
PAW double counting = 7389.65656841 -7369.43163363
entropy T*S EENTRO = 0.03527408
eigenvalues EBANDS = -1032.63158750
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13889603 eV
energy without entropy = -192.17417011 energy(sigma->0) = -192.15065406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4474330E-03 (-0.2463439E-03)
number of electron 86.9999979 magnetization 0.9985942
augmentation part 3.5255248 magnetization 0.1079841
Broyden mixing:
rms(total) = 0.12666E-02 rms(broyden)= 0.12656E-02
rms(prec ) = 0.13636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
7.0539 4.1128 2.4719 2.4719 1.6104 1.6104 1.0048 1.0048 1.0420 0.0882
0.6892 0.6892 0.8298 0.8298 0.7720 0.6471 0.6471 0.6432 0.5274 0.5274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.26211320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97584074
PAW double counting = 7389.43576491 -7369.21091902
entropy T*S EENTRO = 0.03527667
eigenvalues EBANDS = -1032.66346764
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13934347 eV
energy without entropy = -192.17462013 energy(sigma->0) = -192.15110236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1896208E-03 (-0.7896512E-04)
number of electron 86.9999979 magnetization 0.9987572
augmentation part 3.5255983 magnetization 0.1080346
Broyden mixing:
rms(total) = 0.67849E-03 rms(broyden)= 0.67603E-03
rms(prec ) = 0.83359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
7.0536 4.1168 2.4807 2.4807 1.6214 1.6214 1.0054 1.0054 1.0353 0.6895
0.6895 0.8125 0.8125 0.1871 0.1871 0.7926 0.6719 0.6396 0.6396 0.4924
0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.25764471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97564593
PAW double counting = 7389.36880373 -7369.14399094
entropy T*S EENTRO = 0.03527696
eigenvalues EBANDS = -1032.66789814
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13953309 eV
energy without entropy = -192.17481004 energy(sigma->0) = -192.15129207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8810728E-03 (-0.4013002E-03)
number of electron 86.9999979 magnetization 0.9988254
augmentation part 3.5255911 magnetization 0.1080271
Broyden mixing:
rms(total) = 0.12790E-02 rms(broyden)= 0.12759E-02
rms(prec ) = 0.13596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
7.0539 4.1223 2.4862 2.4862 1.6342 1.6342 1.0063 1.0063 1.0452 0.6895
0.6895 0.7926 0.7926 0.8119 0.6933 0.6380 0.6380 0.5508 0.3274 0.3274
0.1492 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.24608953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97514384
PAW double counting = 7389.20809482 -7368.98334469
entropy T*S EENTRO = 0.03527961
eigenvalues EBANDS = -1032.67977229
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14041416 eV
energy without entropy = -192.17569377 energy(sigma->0) = -192.15217403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1365353E-03 ( 0.2911565E-03)
number of electron 86.9999979 magnetization 0.9991313
augmentation part 3.5255012 magnetization 0.1083987
Broyden mixing:
rms(total) = 0.71402E-03 rms(broyden)= 0.70998E-03
rms(prec ) = 0.82435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
7.0549 4.1337 2.5110 2.5110 1.6886 1.6886 1.0094 1.0094 1.0595 0.6902
0.6902 0.8324 0.7704 0.7704 0.5254 0.5254 0.7098 0.6289 0.6233 0.1260
0.1260 0.4932 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.23822855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97485485
PAW double counting = 7389.12003423 -7368.89526814
entropy T*S EENTRO = 0.03528014
eigenvalues EBANDS = -1032.68749729
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14055069 eV
energy without entropy = -192.17583083 energy(sigma->0) = -192.15231074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.9010566E-03 ( 0.5481366E-03)
number of electron 86.9999979 magnetization 0.9992046
augmentation part 3.5255377 magnetization 0.1082980
Broyden mixing:
rms(total) = 0.17161E-02 rms(broyden)= 0.17141E-02
rms(prec ) = 0.17571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
7.0550 4.1400 2.5143 2.5143 1.6961 1.6961 1.0100 1.0100 1.0609 0.8389
0.6903 0.6903 0.7640 0.7640 0.5853 0.5853 0.6925 0.6219 0.6219 0.5535
0.2808 0.1188 0.1241 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.22240002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97411730
PAW double counting = 7388.73601470 -7368.51127891
entropy T*S EENTRO = 0.03527835
eigenvalues EBANDS = -1032.70345725
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14145175 eV
energy without entropy = -192.17673010 energy(sigma->0) = -192.15321120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1964324E-03 ( 0.7385326E-03)
number of electron 86.9999979 magnetization 0.9993331
augmentation part 3.5254486 magnetization 0.1085220
Broyden mixing:
rms(total) = 0.80813E-03 rms(broyden)= 0.80193E-03
rms(prec ) = 0.88508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
7.0556 4.1460 2.5278 2.5278 1.7142 1.7142 1.0147 1.0147 1.0503 0.6904
0.6904 0.6246 0.6246 0.8492 0.7549 0.7549 0.6978 0.6264 0.6264 0.5437
0.2513 0.2513 0.1441 0.1441 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.21969216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97405860
PAW double counting = 7388.71873122 -7368.49398182
entropy T*S EENTRO = 0.03527824
eigenvalues EBANDS = -1032.70631635
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14164818 eV
energy without entropy = -192.17692643 energy(sigma->0) = -192.15340760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1539800E+05 (-0.1537651E+05)
number of electron 86.9697438 magnetization 0.9985138
augmentation part 2.5371959 magnetization 5.1634596
Broyden mixing:
rms(total) = 0.11855E+02 rms(broyden)= 0.11853E+02
rms(prec ) = 0.11909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
7.0564 4.1638 2.5178 2.5178 1.7057 1.7057 1.0167 1.0167 1.0063 0.6915
0.6915 0.6299 0.6299 0.8627 0.7678 0.7678 0.6370 0.6370 0.6433 0.6086
0.2083 0.2083 0.1517 0.1517 0.0969 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.21140607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97367162
PAW double counting = 7388.55912518 -7368.33435702
entropy T*S EENTRO = -0.01775381
eigenvalues EBANDS = -16430.65821993
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15590.13866595 eV
energy without entropy = -15590.12091214 energy(sigma->0) = -15590.13274802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3397037E+05 (-0.2573597E+05)
number of electron 87.1603783 magnetization 0.9895820
augmentation part 0.7609236 magnetization 35.7450834
Broyden mixing:
rms(total) = 0.37704E+02 rms(broyden)= 0.37703E+02
rms(prec ) = 0.37873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
7.0567 4.1649 2.5148 2.5148 1.7005 1.7005 1.0154 1.0154 1.0071 0.6914
0.6914 0.6324 0.6324 0.8540 0.7810 0.7810 0.6231 0.6231 0.6093 0.6466
0.2154 0.2154 0.1469 0.1469 0.0983 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.15643936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26759217
PAW double counting = 7390.73991962 -7370.51505740
entropy T*S EENTRO = 0.02768889
eigenvalues EBANDS = -50401.41776043
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49560.50378244 eV
energy without entropy = -49560.53147133 energy(sigma->0) = -49560.51301207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2028988E+06 (-0.1845002E+06)
number of electron 86.5625704 magnetization 0.9859278
augmentation part -0.2043188 magnetization 54.7747429
Broyden mixing:
rms(total) = 0.56207E+02 rms(broyden)= 0.56206E+02
rms(prec ) = 0.56416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
7.0574 4.1670 2.5093 2.5093 1.7093 1.7093 1.0141 1.0141 1.0136 0.6923
0.6923 0.6187 0.6187 0.8390 0.7731 0.7731 0.6348 0.6348 0.6384 0.6143
0.2748 0.1619 0.1619 0.1175 0.1175 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.15007858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.79796009
PAW double counting = 7393.14136548 -7372.91646599
entropy T*S EENTRO = -0.03401711
eigenvalues EBANDS = -253300.73844903
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252459.34941106 eV
energy without entropy = -252459.31539395 energy(sigma->0) = -252459.33807202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.6262524E+03 (-0.2362546E+06)
number of electron 86.9790841 magnetization 0.9985687
augmentation part -0.2197801 magnetization 62.6570218
Broyden mixing:
rms(total) = 0.98867E+02 rms(broyden)= 0.98867E+02
rms(prec ) = 0.99021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
7.0574 4.1670 2.5092 2.5092 1.7094 1.7094 1.0141 1.0141 1.0136 0.8390
0.7731 0.7731 0.6923 0.6923 0.6383 0.6142 0.6350 0.6350 0.6186 0.6186
0.2743 0.1619 0.1619 0.1176 0.1176 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8526.14254023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.73281300
PAW double counting = 7394.73124732 -7374.50630645
entropy T*S EENTRO = 0.00651321
eigenvalues EBANDS = -252674.46901494
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251833.09701401 eV
energy without entropy = -251833.10352723 energy(sigma->0) = -251833.09918508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7237088E+05 (-0.3265651E+06)
number of electron 86.9521198 magnetization 1.0580167
augmentation part -0.5905888 magnetization 63.0616363
Broyden mixing:
rms(total) = 0.15533E+03 rms(broyden)= 0.15533E+03
rms(prec ) = 0.15544E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
7.0574 4.1669 2.5092 2.5092 1.7093 1.7093 1.0141 1.0141 1.0138 0.6923
0.6923 0.6187 0.6187 0.8387 0.7732 0.7732 0.6350 0.6350 0.6384 0.6142
0.2740 0.1619 0.1619 0.1177 0.1177 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 = 5561.12203227
-Hartree energ DENC = -8526.86590083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.01470677
PAW double counting = 7396.59906679 -7376.37740987
entropy T*S EENTRO = 0.01405373
eigenvalues EBANDS = -325044.91308254
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324203.97829186 eV
energy without entropy = -324203.99234560 energy(sigma->0) = -324203.98297644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1426131E+07 (-0.1753600E+07)
number of electron 86.8483146 magnetization 1.5454994
augmentation part -4.0315537 magnetization 59.4935886
Broyden mixing:
rms(total) = 0.52216E+03 rms(broyden)= 0.52216E+03
rms(prec ) = 0.52219E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
7.0575 4.1668 2.5090 2.5090 1.7089 1.7089 1.0141 1.0141 1.0137 0.8380
0.6923 0.6923 0.7740 0.7740 0.6195 0.6195 0.6386 0.6146 0.6345 0.6345
0.2724 0.1621 0.1621 0.1178 0.1178 0.0002 0.0001 0.0001 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5561.12203227
-Hartree energ DENC = -8527.68891510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.23128904
PAW double counting = 7395.76710069 -7375.55074973
entropy T*S EENTRO = -0.04207818
eigenvalues EBANDS = -1751175.54584116
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1750335.27892036 eV
energy without entropy = -1750335.23684218 energy(sigma->0) = -1750335.26489430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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