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 18:00:54
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 0.745 0.426 0.590- 3 1.05 2 1.11
2 0.767 0.444 0.655- 1 1.11
3 0.786 0.431 0.547- 1 1.05
4 0.147 0.518 0.366- 25 1.10
5 0.202 0.613 0.370- 25 1.11
6 0.218 0.525 0.293- 25 1.10
7 0.107 0.552 0.657- 26 1.10
8 0.147 0.641 0.599- 26 1.11
9 0.103 0.556 0.538- 26 1.10
10 0.417 0.434 0.294- 27 1.10
11 0.415 0.343 0.372- 27 1.10
12 0.342 0.412 0.358- 27 1.10
13 0.523 0.270 0.573- 28 1.15
14 0.529 0.351 0.480- 28 1.10
15 0.565 0.400 0.591-
16 0.244 0.692 0.505- 29 1.10
17 0.301 0.668 0.592- 29 1.10
18 0.326 0.658 0.479- 29 1.10
19 0.438 0.619 0.559- 30 1.10
20 0.447 0.557 0.659- 30 1.10
21 0.510 0.552 0.576- 30 1.10
22 0.321 0.448 0.641- 24 1.10
23 0.305 0.380 0.548- 24 1.10
24 0.322 0.447 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.200 0.540 0.361- 6 1.10 4 1.10 5 1.11 33 1.42
26 0.135 0.569 0.597- 7 1.10 9 1.10 8 1.11 34 1.42
27 0.397 0.412 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.515 0.343 0.551- 14 1.10 13 1.15 36 1.41
29 0.284 0.647 0.525- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.455 0.556 0.587- 21 1.10 19 1.10 20 1.10 31 1.86
31 0.412 0.459 0.534- 35 1.66 36 1.69 30 1.86 24 1.87
32 0.258 0.527 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.241 0.494 0.423- 25 1.42 32 1.66
34 0.193 0.515 0.595- 26 1.42 32 1.66
35 0.422 0.472 0.425- 27 1.43 31 1.66
36 0.447 0.362 0.567- 28 1.41 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)
0.744556040 0.425551760 0.589723530
0.766614770 0.444492660 0.655063120
0.786159810 0.430794190 0.547484980
0.147459990 0.518329570 0.365565420
0.201910780 0.613161460 0.369892510
0.218106750 0.525007670 0.292971690
0.106504560 0.552020880 0.657202900
0.147164840 0.640549640 0.598851920
0.102701600 0.556189620 0.538318250
0.416561190 0.433604280 0.294174740
0.415032320 0.343150290 0.371872090
0.342335560 0.412125520 0.357600160
0.522628880 0.270392370 0.573291810
0.528553900 0.350645070 0.480290990
0.565132600 0.399563770 0.591090360
0.243849350 0.692320710 0.504770860
0.300646360 0.668456070 0.592234610
0.326463440 0.657549250 0.479158190
0.437612530 0.619108700 0.558541620
0.446544570 0.556777030 0.658918900
0.509632880 0.551672650 0.575550010
0.320601130 0.447925050 0.641274200
0.305259150 0.379669890 0.547851970
0.322184970 0.446871620 0.567760390
0.200055400 0.540086180 0.360703120
0.134964920 0.568725440 0.596700520
0.397388960 0.411774860 0.359356780
0.515029580 0.342882900 0.551062100
0.284439630 0.647280240 0.525381430
0.455360780 0.555636870 0.586556380
0.411673390 0.459429760 0.533963190
0.258200210 0.527104720 0.526412680
0.240615490 0.493903200 0.423227230
0.193367590 0.514747260 0.594723110
0.421997440 0.472361110 0.425236580
0.446944670 0.362464660 0.567131290
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)
0.74455604 0.42555176 0.58972353
0.76661477 0.44449266 0.65506312
0.78615981 0.43079419 0.54748498
0.14745999 0.51832957 0.36556542
0.20191078 0.61316146 0.36989251
0.21810675 0.52500767 0.29297169
0.10650456 0.55202088 0.65720290
0.14716484 0.64054964 0.59885192
0.10270160 0.55618962 0.53831825
0.41656119 0.43360428 0.29417474
0.41503232 0.34315029 0.37187209
0.34233556 0.41212552 0.35760016
0.52262888 0.27039237 0.57329181
0.52855390 0.35064507 0.48029099
0.56513260 0.39956377 0.59109036
0.24384935 0.69232071 0.50477086
0.30064636 0.66845607 0.59223461
0.32646344 0.65754925 0.47915819
0.43761253 0.61910870 0.55854162
0.44654457 0.55677703 0.65891890
0.50963288 0.55167265 0.57555001
0.32060113 0.44792505 0.64127420
0.30525915 0.37966989 0.54785197
0.32218497 0.44687162 0.56776039
0.20005540 0.54008618 0.36070312
0.13496492 0.56872544 0.59670052
0.39738896 0.41177486 0.35935678
0.51502958 0.34288290 0.55106210
0.28443963 0.64728024 0.52538143
0.45536078 0.55563687 0.58655638
0.41167339 0.45942976 0.53396319
0.25820021 0.52710472 0.52641268
0.24061549 0.49390320 0.42322723
0.19336759 0.51474726 0.59472311
0.42199744 0.47236111 0.42523658
0.44694467 0.36246466 0.56713129
position of ions in cartesian coordinates (Angst):
14.89112080 6.38327640 8.84585295
15.33229540 6.66738990 9.82594680
15.72319620 6.46191285 8.21227470
2.94919980 7.77494355 5.48348130
4.03821560 9.19742190 5.54838765
4.36213500 7.87511505 4.39457535
2.13009120 8.28031320 9.85804350
2.94329680 9.60824460 8.98277880
2.05403200 8.34284430 8.07477375
8.33122380 6.50406420 4.41262110
8.30064640 5.14725435 5.57808135
6.84671120 6.18188280 5.36400240
10.45257760 4.05588555 8.59937715
10.57107800 5.25967605 7.20436485
11.30265200 5.99345655 8.86635540
4.87698700 10.38481065 7.57156290
6.01292720 10.02684105 8.88351915
6.52926880 9.86323875 7.18737285
8.75225060 9.28663050 8.37812430
8.93089140 8.35165545 9.88378350
10.19265760 8.27508975 8.63325015
6.41202260 6.71887575 9.61911300
6.10518300 5.69504835 8.21777955
6.44369940 6.70307430 8.51640585
4.00110800 8.10129270 5.41054680
2.69929840 8.53088160 8.95050780
7.94777920 6.17662290 5.39035170
10.30059160 5.14324350 8.26593150
5.68879260 9.70920360 7.88072145
9.10721560 8.33455305 8.79834570
8.23346780 6.89144640 8.00944785
5.16400420 7.90657080 7.89619020
4.81230980 7.40854800 6.34840845
3.86735180 7.72120890 8.92084665
8.43994880 7.08541665 6.37854870
8.93889340 5.43696990 8.50696935
--------------------------------------------------------------------------------------------------------
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 541219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4063. 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 2524
Maximum index for augmentation-charges 2269 (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) : 0.6826513E+03 (-0.2064142E+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 = 5592.80060346
-Hartree energ DENC = -8167.53365974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.47404048
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.05056848
eigenvalues EBANDS = -539.19774381
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.65127452 eV
energy without entropy = 682.70184300 energy(sigma->0) = 682.66813068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5814977E+03 (-0.5262672E+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 = 5592.80060346
-Hartree energ DENC = -8167.53365974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.47404048
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02580779
eigenvalues EBANDS = -1120.77184490
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.15354969 eV
energy without entropy = 101.12774190 energy(sigma->0) = 101.14494710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2461148E+03 (-0.2440931E+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 = 5592.80060346
-Hartree energ DENC = -8167.53365974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.47404048
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01161083
eigenvalues EBANDS = -1366.87248498
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.96128735 eV
energy without entropy = -144.97289818 energy(sigma->0) = -144.96515763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2301676E+02 (-0.2285935E+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 = 5592.80060346
-Hartree energ DENC = -8167.53365974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.47404048
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03289354
eigenvalues EBANDS = -1389.84474184
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.97804857 eV
energy without entropy = -167.94515503 energy(sigma->0) = -167.96708406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4985326E+00 (-0.4970344E+00)
number of electron 86.9999964 magnetization 30.9695109
augmentation part 4.2511059 magnetization 30.0821132
Broyden mixing:
rms(total) = 0.41371E+01 rms(broyden)= 0.41352E+01
rms(prec ) = 0.43231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8167.53365974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.47404048
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03717028
eigenvalues EBANDS = -1390.33899772
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.47658119 eV
energy without entropy = -168.43941092 energy(sigma->0) = -168.46419110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.9844826E+02 (-0.2686514E+02)
number of electron 86.9999970 magnetization 26.7810917
augmentation part 3.7981586 magnetization 25.4604900
Broyden mixing:
rms(total) = 0.21357E+01 rms(broyden)= 0.21338E+01
rms(prec ) = 0.22242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8362.73635960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.94410743
PAW double counting = 4215.74809587 -4195.27757231
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1190.94123448
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.02831991 eV
energy without entropy = -70.03411782 energy(sigma->0) = -70.03025255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4465639E+02 (-0.3637826E+01)
number of electron 86.9999969 magnetization 22.4977532
augmentation part 3.5778392 magnetization 21.3255163
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13209E+01
rms(prec ) = 0.13679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
1.0112 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8455.23705283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.59886823
PAW double counting = 5558.93010372 -5539.03567974
entropy T*S EENTRO = 0.01763069
eigenvalues EBANDS = -1110.18742337
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.68470802 eV
energy without entropy = -114.70233871 energy(sigma->0) = -114.69058492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1840792E+02 (-0.9162139E+00)
number of electron 86.9999972 magnetization 17.6044876
augmentation part 3.5443799 magnetization 16.4322008
Broyden mixing:
rms(total) = 0.83827E+00 rms(broyden)= 0.83815E+00
rms(prec ) = 0.86352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
1.5214 1.1584 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8501.22472534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.12715453
PAW double counting = 6546.45974738 -6526.52789860
entropy T*S EENTRO = 0.01540745
eigenvalues EBANDS = -1071.17115770
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.09262702 eV
energy without entropy = -133.10803446 energy(sigma->0) = -133.09776283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2798500E+02 (-0.1160240E+01)
number of electron 86.9999972 magnetization 13.8476325
augmentation part 3.5428649 magnetization 12.7377461
Broyden mixing:
rms(total) = 0.44518E+00 rms(broyden)= 0.44504E+00
rms(prec ) = 0.45742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
1.9708 1.3886 0.8008 0.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8536.60751822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.48876399
PAW double counting = 7278.16835572 -7258.08900673
entropy T*S EENTRO = 0.02241565
eigenvalues EBANDS = -1044.28948515
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.07762947 eV
energy without entropy = -161.10004511 energy(sigma->0) = -161.08510135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1427044E+02 (-0.7281163E+00)
number of electron 86.9999971 magnetization 11.3987145
augmentation part 3.5175941 magnetization 10.3318746
Broyden mixing:
rms(total) = 0.32059E+00 rms(broyden)= 0.32036E+00
rms(prec ) = 0.33143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.8548 1.8548 0.8262 0.8262 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8553.57303889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.92035428
PAW double counting = 7490.18735913 -7470.03346391
entropy T*S EENTRO = 0.02921516
eigenvalues EBANDS = -1032.10733800
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.34806695 eV
energy without entropy = -175.37728212 energy(sigma->0) = -175.35780534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5086317E+01 (-0.2124926E+00)
number of electron 86.9999971 magnetization 8.4505903
augmentation part 3.5081396 magnetization 7.4115714
Broyden mixing:
rms(total) = 0.25133E+00 rms(broyden)= 0.25119E+00
rms(prec ) = 0.25807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.1151 2.1151 0.9086 0.9086 0.6348 0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8555.45801760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.19520143
PAW double counting = 7447.02834644 -7426.79749811
entropy T*S EENTRO = 0.02676933
eigenvalues EBANDS = -1031.65803112
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.43438434 eV
energy without entropy = -180.46115367 energy(sigma->0) = -180.44330745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4808586E+01 (-0.1915019E+00)
number of electron 86.9999971 magnetization 5.4468464
augmentation part 3.5027903 magnetization 4.4688626
Broyden mixing:
rms(total) = 0.16588E+00 rms(broyden)= 0.16584E+00
rms(prec ) = 0.17129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
2.8834 2.2902 1.3051 0.8654 0.7089 0.7089 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8557.08453657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.33751433
PAW double counting = 7388.31143279 -7368.00848778
entropy T*S EENTRO = 0.01637482
eigenvalues EBANDS = -1031.04411294
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.24297006 eV
energy without entropy = -185.25934489 energy(sigma->0) = -185.24842834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2617405E+01 (-0.1023432E+00)
number of electron 86.9999971 magnetization 3.7060496
augmentation part 3.4993959 magnetization 2.7209004
Broyden mixing:
rms(total) = 0.10386E+00 rms(broyden)= 0.10381E+00
rms(prec ) = 0.10864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
3.8381 2.3004 1.3539 0.9286 0.9286 0.6905 0.6905 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8559.08293145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.06832367
PAW double counting = 7320.25901005 -7299.92061187
entropy T*S EENTRO = 0.02641485
eigenvalues EBANDS = -1029.43942571
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.86037518 eV
energy without entropy = -187.88679003 energy(sigma->0) = -187.86918013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1183977E+01 (-0.2998538E-01)
number of electron 86.9999971 magnetization 2.7000013
augmentation part 3.4926819 magnetization 1.7179574
Broyden mixing:
rms(total) = 0.62928E-01 rms(broyden)= 0.62873E-01
rms(prec ) = 0.66204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
4.8299 2.2307 1.4531 1.0583 0.9022 0.9022 0.7254 0.6627 0.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.92243140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.95870944
PAW double counting = 7278.94721871 -7258.62614458
entropy T*S EENTRO = 0.03307980
eigenvalues EBANDS = -1027.66362896
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.04435171 eV
energy without entropy = -189.07743151 energy(sigma->0) = -189.05537831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6639243E+00 (-0.7220234E-02)
number of electron 86.9999971 magnetization 1.9841060
augmentation part 3.4947228 magnetization 1.0031256
Broyden mixing:
rms(total) = 0.43844E-01 rms(broyden)= 0.43817E-01
rms(prec ) = 0.46696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
5.1970 2.0592 2.0592 0.9057 0.9057 1.0088 1.0088 0.7474 0.6319 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.69961341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22884422
PAW double counting = 7256.20913793 -7235.88552546
entropy T*S EENTRO = 0.03284335
eigenvalues EBANDS = -1027.82280794
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.70827606 eV
energy without entropy = -189.74111940 energy(sigma->0) = -189.71922384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5053373E+00 (-0.3158690E-02)
number of electron 86.9999971 magnetization 1.4748425
augmentation part 3.4916160 magnetization 0.5070406
Broyden mixing:
rms(total) = 0.25213E-01 rms(broyden)= 0.25193E-01
rms(prec ) = 0.26955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
5.8115 2.3498 2.3498 1.2811 1.0694 0.8855 0.8855 0.8523 0.7052 0.6239
0.5622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8561.18693856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74445369
PAW double counting = 7257.94193752 -7237.62796838
entropy T*S EENTRO = 0.03199367
eigenvalues EBANDS = -1027.34593661
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.21361340 eV
energy without entropy = -190.24560707 energy(sigma->0) = -190.22427795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4276306E+00 (-0.1259189E-02)
number of electron 86.9999971 magnetization 1.2955306
augmentation part 3.4917441 magnetization 0.3332060
Broyden mixing:
rms(total) = 0.15740E-01 rms(broyden)= 0.15733E-01
rms(prec ) = 0.17099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
6.1462 2.4943 2.4943 1.3085 1.0621 1.0621 0.8483 0.8483 0.8436 0.6906
0.6249 0.5752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.86216538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.28367717
PAW double counting = 7256.13716663 -7235.82166275
entropy T*S EENTRO = 0.03220518
eigenvalues EBANDS = -1027.63931007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.64124395 eV
energy without entropy = -190.67344913 energy(sigma->0) = -190.65197901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1681382E+00 (-0.2666697E-03)
number of electron 86.9999971 magnetization 1.1537076
augmentation part 3.4920022 magnetization 0.1893349
Broyden mixing:
rms(total) = 0.91115E-02 rms(broyden)= 0.91062E-02
rms(prec ) = 0.10034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
6.5553 3.0306 1.9955 1.9955 1.1835 1.1835 0.9135 0.9135 0.8040 0.8040
0.5780 0.6440 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.64443444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.10788196
PAW double counting = 7261.47784271 -7241.15921846
entropy T*S EENTRO = 0.03260101
eigenvalues EBANDS = -1027.85290019
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.80938213 eV
energy without entropy = -190.84198314 energy(sigma->0) = -190.82024914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1359403E+00 (-0.1968834E-03)
number of electron 86.9999971 magnetization 1.1174652
augmentation part 3.4919619 magnetization 0.1530295
Broyden mixing:
rms(total) = 0.49120E-02 rms(broyden)= 0.49084E-02
rms(prec ) = 0.56904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
6.6994 3.3948 2.0730 2.0730 1.3273 1.0462 1.0462 0.9026 0.8081 0.8081
0.7959 0.5875 0.6353 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.35065618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.95818957
PAW double counting = 7264.45120393 -7244.13000021
entropy T*S EENTRO = 0.03259965
eigenvalues EBANDS = -1028.13550449
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.94532245 eV
energy without entropy = -190.97792210 energy(sigma->0) = -190.95618900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5152429E-01 (-0.2724402E-04)
number of electron 86.9999971 magnetization 1.1002005
augmentation part 3.4917680 magnetization 0.1339389
Broyden mixing:
rms(total) = 0.30967E-02 rms(broyden)= 0.30920E-02
rms(prec ) = 0.37706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
6.8048 3.6206 2.1211 2.1211 1.3191 1.3191 1.0523 0.9471 0.9471 0.8074
0.8074 0.6899 0.6243 0.5924 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.29166511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.90783893
PAW double counting = 7266.62618643 -7246.30443407
entropy T*S EENTRO = 0.03238574
eigenvalues EBANDS = -1028.19600393
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.99684674 eV
energy without entropy = -191.02923248 energy(sigma->0) = -191.00764198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1882124E-01 (-0.2482197E-05)
number of electron 86.9999975 magnetization 1.0930835
augmentation part 3.4916224 magnetization 0.1267395
Broyden mixing:
rms(total) = 0.18394E-02 rms(broyden)= 0.18331E-02
rms(prec ) = 0.24050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
6.8773 3.8640 2.2613 2.2613 1.1777 1.1777 1.1599 1.0114 1.0114 0.8233
0.8233 0.8437 0.6903 0.5847 0.5847 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.21162466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.88570998
PAW double counting = 7266.43409001 -7246.11215293
entropy T*S EENTRO = 0.03230206
eigenvalues EBANDS = -1028.27283771
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.01566798 eV
energy without entropy = -191.04797004 energy(sigma->0) = -191.02643533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.6287433E-02 (-0.1715844E-02)
number of electron 86.9999971 magnetization 1.0930327
augmentation part 3.4916524 magnetization 0.1254958
Broyden mixing:
rms(total) = 0.34959E-02 rms(broyden)= 0.34918E-02
rms(prec ) = 0.37072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
6.8780 3.8742 2.2636 2.2636 1.2052 1.2052 1.0064 1.0064 1.0960 0.8769
0.8176 0.8176 0.6927 0.6140 0.5835 0.5835 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.16356001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.87991078
PAW double counting = 7266.81291705 -7246.49071722
entropy T*S EENTRO = 0.03239808
eigenvalues EBANDS = -1028.32174936
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.02195541 eV
energy without entropy = -191.05435349 energy(sigma->0) = -191.03275477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8077795E-03 (-0.5719459E-03)
number of electron 86.9999971 magnetization 1.0922994
augmentation part 3.4916793 magnetization 0.1248345
Broyden mixing:
rms(total) = 0.17444E-02 rms(broyden)= 0.17381E-02
rms(prec ) = 0.20929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
6.8836 3.8994 2.2657 2.2657 1.2711 1.2711 0.9949 0.9949 1.0080 0.9505
0.8068 0.8068 0.6916 0.6077 0.5860 0.5860 0.2099 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.15923239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.87942897
PAW double counting = 7266.54016785 -7246.21802928
entropy T*S EENTRO = 0.03239623
eigenvalues EBANDS = -1028.32633983
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.02276319 eV
energy without entropy = -191.05515941 energy(sigma->0) = -191.03356193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2517211E-02 (-0.1016699E-03)
number of electron 86.9999971 magnetization 1.0921229
augmentation part 3.4916449 magnetization 0.1246693
Broyden mixing:
rms(total) = 0.68625E-02 rms(broyden)= 0.68608E-02
rms(prec ) = 0.69458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
6.8842 3.9016 2.2692 2.2692 1.2646 1.2646 0.9923 0.9923 1.0559 0.9152
0.8068 0.8068 0.6915 0.6083 0.5884 0.5884 0.2777 0.0262 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.15338141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.87822512
PAW double counting = 7266.19902930 -7245.87709283
entropy T*S EENTRO = 0.03240939
eigenvalues EBANDS = -1028.33331523
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.02528040 eV
energy without entropy = -191.05768979 energy(sigma->0) = -191.03608353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2871735E-02 (-0.1902718E-02)
number of electron 86.9999971 magnetization 1.0918993
augmentation part 3.4922873 magnetization 0.1250926
Broyden mixing:
rms(total) = 0.70815E-02 rms(broyden)= 0.70596E-02
rms(prec ) = 0.73604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
6.8851 3.9061 2.2728 2.2728 1.2650 1.2650 1.1008 0.9877 0.9877 0.8886
0.8067 0.8067 0.6911 0.6043 0.5922 0.5922 0.2985 0.0405 0.0409 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.15366418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.87819134
PAW double counting = 7266.33077679 -7246.00884230
entropy T*S EENTRO = 0.03240847
eigenvalues EBANDS = -1028.33586753
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.02815213 eV
energy without entropy = -191.06056061 energy(sigma->0) = -191.03895496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1654388E+07 (-0.1654375E+07)
number of electron 86.7927307 magnetization 1.0867626
augmentation part 2.0005608 magnetization -3.6993346
Broyden mixing:
rms(total) = 0.42800E+02 rms(broyden)= 0.42799E+02
rms(prec ) = 0.42839E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
6.8874 3.9175 2.2838 2.2838 1.2505 1.2505 1.1923 0.9791 0.9791 0.8103
0.8103 0.8108 0.6846 0.6223 0.6223 0.5823 0.4233 0.0288 0.0000 0.1246
0.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.15288767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.87804598
PAW double counting = 7266.38358413 -7246.06167237
entropy T*S EENTRO = -0.05235159
eigenvalues EBANDS = -1655416.52304845
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1654579.29948469 eV
energy without entropy = -1654579.24713311 energy(sigma->0) = -1654579.28203416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1650031E+07 (-0.5295973E+04)
number of electron 87.2336922 magnetization 1.0826593
augmentation part 2.5356122 magnetization -0.9052321
Broyden mixing:
rms(total) = 0.42248E+02 rms(broyden)= 0.42248E+02
rms(prec ) = 0.42253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
6.8884 3.9259 2.2833 2.2833 1.2851 1.2851 1.1252 0.9731 0.9731 0.8074
0.8074 0.8379 0.6900 0.6167 0.6167 0.5744 0.4670 0.1156 0.1156 0.0162
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.04631506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.76150395
PAW double counting = 7269.55243101 -7249.23068330
entropy T*S EENTRO = 0.02981167
eigenvalues EBANDS = -5386.96641715
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4548.67082362 eV
energy without entropy = -4548.70063529 energy(sigma->0) = -4548.68076085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.1651823E+04 (-0.2868246E+04)
number of electron 87.5184498 magnetization 1.0857068
augmentation part 2.6776661 magnetization -3.5283115
Broyden mixing:
rms(total) = 0.23280E+02 rms(broyden)= 0.23279E+02
rms(prec ) = 0.23293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
6.8884 3.9272 2.2839 2.2839 1.2887 1.2887 1.1228 0.9686 0.9686 0.8068
0.8068 0.8345 0.6913 0.6172 0.6172 0.5729 0.4682 0.1218 0.1218 0.0150
0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.15473939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43906668
PAW double counting = 7266.82772157 -7246.50553304
entropy T*S EENTRO = -0.05704585
eigenvalues EBANDS = -3734.62659154
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2896.84827631 eV
energy without entropy = -2896.79123046 energy(sigma->0) = -2896.82926103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3160716E+05 (-0.2492764E+04)
number of electron 89.0723681 magnetization 1.0806144
augmentation part 1.0326878 magnetization -29.1968887
Broyden mixing:
rms(total) = 0.34966E+02 rms(broyden)= 0.34966E+02
rms(prec ) = 0.35091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
6.8894 3.9257 2.2803 2.2803 1.2604 1.2604 1.2060 0.9733 0.9733 0.8067
0.8067 0.8038 0.7038 0.6176 0.6176 0.5720 0.4700 0.1195 0.1195 0.0162
0.0007 0.0002 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8559.95387112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.36146777
PAW double counting = 7265.78811612 -7245.46457627
entropy T*S EENTRO = -0.04447168
eigenvalues EBANDS = -35341.92442454
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34504.00891444 eV
energy without entropy = -34503.96444276 energy(sigma->0) = -34503.99409055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1204436E+06 (-0.1187091E+06)
number of electron 87.9445440 magnetization 1.1113660
augmentation part 0.6759192 magnetization -34.9576638
Broyden mixing:
rms(total) = 0.79008E+02 rms(broyden)= 0.79008E+02
rms(prec ) = 0.79092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
6.8917 3.9279 2.2775 2.2775 1.2432 1.2432 1.2716 0.9753 0.9753 0.7993
0.7993 0.8081 0.7056 0.6226 0.6226 0.5674 0.4837 0.1197 0.1197 0.0167
0.0005 0.0005 0.0002 0.0001 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8560.03746997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38890052
PAW double counting = 7266.34643141 -7246.02308374
entropy T*S EENTRO = 0.04234314
eigenvalues EBANDS = -155786.51201347
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154947.56604685 eV
energy without entropy = -154947.60838999 energy(sigma->0) = -154947.58016123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7053182E+06 (-0.2665274E+06)
number of electron 87.9031397 magnetization 1.1081995
augmentation part -0.1213975 magnetization -48.7199872
Broyden mixing:
rms(total) = 0.11918E+03 rms(broyden)= 0.11918E+03
rms(prec ) = 0.11928E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0291
6.8918 3.9295 2.2768 2.2768 1.2448 1.2448 1.2721 0.9738 0.9738 0.7951
0.7951 0.8166 0.7005 0.6262 0.6262 0.5642 0.4917 0.1189 0.1189 0.0171
0.0011 0.0002 0.0005 0.0005 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8559.36176654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.83522571
PAW double counting = 7262.00580369 -7241.67916888
entropy T*S EENTRO = -0.04616281
eigenvalues EBANDS = -861104.79779689
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -860265.81502046 eV
energy without entropy = -860265.76885765 energy(sigma->0) = -860265.79963286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3157430E+07 (-0.4017336E+07)
number of electron 87.9823097 magnetization 1.1216520
augmentation part -0.4164990 magnetization -57.8943293
Broyden mixing:
rms(total) = 0.14920E+03 rms(broyden)= 0.14920E+03
rms(prec ) = 0.14929E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
6.8921 3.9343 2.2817 2.2817 1.2468 1.2468 1.2458 0.9866 0.9866 0.8062
0.8062 0.8057 0.7088 0.6232 0.6232 0.5695 0.4827 0.1250 0.1250 0.0146
0.0010 0.0006 0.0006 0.0005 0.0005 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8559.47152953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95390623
PAW double counting = 7269.60346839 -7249.27679431
entropy T*S EENTRO = 0.02558180
eigenvalues EBANDS = -4018535.23670077
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4017696.17322291 eV
energy without entropy = -4017696.19880471 energy(sigma->0) = -4017696.18175018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3556832E+06 (-0.4371014E+07)
number of electron 87.2061791 magnetization 1.1248001
augmentation part -0.3549410 magnetization -55.3385272
Broyden mixing:
rms(total) = 0.19844E+03 rms(broyden)= 0.19844E+03
rms(prec ) = 0.19851E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
6.8923 3.9357 2.2811 2.2811 1.2475 1.2475 1.2457 0.9864 0.9864 0.8052
0.8052 0.8077 0.7107 0.6236 0.6236 0.5677 0.4885 0.1227 0.1227 0.0148
0.0010 0.0006 0.0006 0.0005 0.0005 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8559.12250908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23885866
PAW double counting = 7264.86046503 -7244.53334732
entropy T*S EENTRO = -0.02646887
eigenvalues EBANDS = -4374218.97865515
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4373379.33281145 eV
energy without entropy = -4373379.30634258 energy(sigma->0) = -4373379.32398849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8792304E+06 (-0.5255507E+07)
number of electron 87.0264968 magnetization 1.0963626
augmentation part -1.2116572 magnetization -57.8249069
Broyden mixing:
rms(total) = 0.28146E+03 rms(broyden)= 0.28146E+03
rms(prec ) = 0.28152E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
6.8921 3.9374 2.2818 2.2818 1.2438 1.2438 1.2501 0.9890 0.9890 0.8050
0.8050 0.8097 0.7103 0.6259 0.6259 0.5704 0.4786 0.1236 0.1236 0.0144
0.0009 0.0006 0.0006 0.0005 0.0005 0.0002 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.80060346
-Hartree energ DENC = -8559.10619768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.08677885
PAW double counting = 7263.44601624 -7243.11913194
entropy T*S EENTRO = 0.00630386
eigenvalues EBANDS = -5253449.31783341
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5252609.77521880 eV
energy without entropy = -5252609.78152266 energy(sigma->0) = -5252609.77732009
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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 = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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