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 2024.09.03 23:42:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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
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
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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.913 0.536 0.065- 19 2.31 14 2.41 3 2.42
2 0.845 0.309 0.386- 20 2.30 13 2.32 4 2.33 24 2.50
3 0.117 0.459 0.161- 8 2.34 17 2.37 7 2.40 1 2.42
4 0.131 0.312 0.313- 2 2.33 7 2.35 8 2.39 18 2.45
5 0.803 0.333 0.013- 14 2.37 7 2.38 10 2.38 23 2.39
6 0.934 0.458 0.507- 8 2.34 9 2.36 24 2.40 13 2.40
7 0.084 0.341 0.105- 21 2.34 4 2.35 5 2.38 3 2.40
8 0.156 0.429 0.368- 3 2.34 6 2.34 22 2.35 4 2.39
9 0.943 0.574 0.560- 27 2.33 6 2.36 11 2.41
10 0.762 0.255 0.847- 28 2.37 5 2.38 12 2.40 31 2.48
11 0.150 0.547 0.721- 25 2.28 16 2.35 9 2.41
12 0.001 0.227 0.714- 26 2.37 10 2.40 15 2.52
13 0.905 0.344 0.586- 31 2.29 2 2.32 15 2.38 6 2.40
14 0.847 0.443 0.928- 16 2.35 5 2.37 1 2.41 32 2.42
15 0.163 0.338 0.707- 29 2.34 16 2.37 13 2.38 26 2.49 12 2.52
16 0.108 0.441 0.815- 30 2.30 14 2.35 11 2.35 15 2.37
17 0.419 0.455 0.114- 30 2.30 19 2.30 3 2.37 23 2.47
18 0.328 0.239 0.430- 20 2.33 29 2.40 4 2.45
19 0.697 0.483 0.177- 17 2.30 1 2.31 24 2.36
20 0.562 0.289 0.326- 2 2.30 18 2.33 23 2.35
21 0.324 0.314 0.980- 7 2.34 26 2.34 23 2.37 30 2.38
22 0.431 0.436 0.463- 25 2.31 8 2.35 29 2.35 24 2.38
23 0.540 0.339 0.130- 20 2.35 21 2.37 5 2.39 17 2.47
24 0.708 0.424 0.367- 19 2.36 22 2.38 6 2.40 2 2.50
25 0.392 0.520 0.609- 33 1.72 11 2.28 22 2.31 27 2.57
26 0.269 0.236 0.822- 21 2.34 12 2.37 28 2.41 15 2.49
27 0.693 0.562 0.680- 34 1.67 33 1.74 9 2.33 25 2.57 32 2.58
28 0.539 0.217 0.713- 10 2.37 26 2.41 31 2.53
29 0.394 0.331 0.566- 15 2.34 22 2.35 31 2.40 18 2.40
30 0.374 0.427 0.910- 16 2.30 17 2.30 32 2.33 21 2.38
31 0.649 0.338 0.695- 13 2.29 32 2.37 29 2.40 10 2.48 28 2.53
32 0.612 0.448 0.780- 30 2.33 31 2.37 14 2.42 27 2.58
33 0.526 0.589 0.583- 25 1.72 27 1.74
34 0.677 0.608 0.809- 36 0.96 27 1.67
35 0.447 0.613 0.722-
36 0.746 0.600 0.881- 34 0.96
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.913347030 0.536006580 0.064736220
0.844812210 0.308967930 0.385879240
0.117248820 0.458734350 0.161196840
0.131195150 0.311911840 0.312548630
0.803456430 0.332562370 0.013054160
0.933849430 0.458028850 0.506824800
0.084025050 0.341401690 0.104859900
0.156209550 0.428898960 0.367994740
0.943340290 0.574485690 0.560040890
0.762065640 0.254834640 0.847217900
0.149952230 0.547452970 0.720950110
0.001213080 0.226552340 0.713911700
0.905299310 0.344254650 0.585544300
0.847446760 0.442561940 0.928473730
0.162779080 0.338351840 0.707128280
0.108314160 0.440864860 0.815284170
0.418729010 0.454959930 0.113770390
0.328316000 0.238596940 0.429947690
0.696532850 0.482774570 0.177335170
0.561703960 0.288575630 0.326466420
0.323876910 0.314499550 0.980239610
0.431102140 0.435847050 0.463446180
0.540230740 0.338951480 0.129943510
0.708190730 0.423887600 0.366501250
0.392063410 0.520052850 0.609486270
0.268667710 0.236371390 0.821686870
0.693118640 0.561921110 0.680043600
0.538745080 0.216681240 0.712750360
0.394024880 0.331469430 0.566441410
0.374324000 0.427406810 0.909677210
0.649474620 0.337642300 0.694538890
0.611855320 0.447504700 0.780481060
0.525591400 0.588592440 0.583090370
0.677126130 0.608195230 0.808816890
0.446633000 0.613386420 0.722268210
0.746202820 0.600357830 0.880793380
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
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 = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.91334703 0.53600658 0.06473622
0.84481221 0.30896793 0.38587924
0.11724882 0.45873435 0.16119684
0.13119515 0.31191184 0.31254863
0.80345643 0.33256237 0.01305416
0.93384943 0.45802885 0.50682480
0.08402505 0.34140169 0.10485990
0.15620955 0.42889896 0.36799474
0.94334029 0.57448569 0.56004089
0.76206564 0.25483464 0.84721790
0.14995223 0.54745297 0.72095011
0.00121308 0.22655234 0.71391170
0.90529931 0.34425465 0.58554430
0.84744676 0.44256194 0.92847373
0.16277908 0.33835184 0.70712828
0.10831416 0.44086486 0.81528417
0.41872901 0.45495993 0.11377039
0.32831600 0.23859694 0.42994769
0.69653285 0.48277457 0.17733517
0.56170396 0.28857563 0.32646642
0.32387691 0.31449955 0.98023961
0.43110214 0.43584705 0.46344618
0.54023074 0.33895148 0.12994351
0.70819073 0.42388760 0.36650125
0.39206341 0.52005285 0.60948627
0.26866771 0.23637139 0.82168687
0.69311864 0.56192111 0.68004360
0.53874508 0.21668124 0.71275036
0.39402488 0.33146943 0.56644141
0.37432400 0.42740681 0.90967721
0.64947462 0.33764230 0.69453889
0.61185532 0.44750470 0.78048106
0.52559140 0.58859244 0.58309037
0.67712613 0.60819523 0.80881689
0.44663300 0.61338642 0.72226821
0.74620282 0.60035783 0.88079338
position of ions in cartesian coordinates (Angst):
6.99906963 10.53955098 0.70156325
6.47388045 6.07526730 4.18187365
0.89848943 9.02013940 1.74693207
1.00536155 6.13315370 3.38717077
6.15696697 6.53920714 0.14147133
7.15618157 9.00626708 5.49259213
0.64389236 6.71301557 1.13639400
1.19704940 8.43348314 3.98805468
7.22891098 11.29616957 6.06930874
5.83978521 5.01083901 9.18152066
1.14909893 10.76462249 7.81312379
0.00929595 4.45472132 7.73684671
6.93739914 6.76911361 6.34569582
6.49406927 8.70213968 10.06211122
1.24739237 6.65304607 7.66333302
0.83002224 8.66876983 8.83544652
3.20876228 8.94592260 1.23295930
2.51591834 4.69155549 4.65945490
5.33760088 9.49284465 1.92182734
4.30439362 5.67429147 3.53800147
2.48190115 6.18403610 10.62311152
3.30357881 8.57010413 5.02248675
4.13984218 6.66483685 1.40823160
5.42693638 8.33494427 3.97186934
3.00442112 10.22585119 6.60516117
2.05882753 4.64779428 8.90483425
5.31143745 11.04911098 7.36980930
4.12845742 4.26062489 7.72426097
3.01945206 6.51771655 6.13867283
2.86848224 8.40414285 9.85840844
4.97698896 6.63909431 7.52689853
4.68870850 8.79932967 8.45827617
4.02765946 11.57355201 6.31910194
5.18888525 11.95900363 8.76535893
3.42259334 12.06107852 7.82740838
5.71822683 11.80489605 9.54538687
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 396823. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3293. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1365
Maximum index for augmentation-charges 1475 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.6705526E+03 (-0.4132383E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13111.00438617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.64542735
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00057498
eigenvalues EBANDS = -200.64175560
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.55261832 eV
energy without entropy = 670.55319330 energy(sigma->0) = 670.55280998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.7537177E+03 (-0.7162426E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13111.00438617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.64542735
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01050278
eigenvalues EBANDS = -954.34953121
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.16508510 eV
energy without entropy = -83.15458232 energy(sigma->0) = -83.16158417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) :-0.9003844E+02 (-0.8787633E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13111.00438617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.64542735
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00199776
eigenvalues EBANDS = -1044.39647672
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.20352558 eV
energy without entropy = -173.20152782 energy(sigma->0) = -173.20285966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.3413722E+01 (-0.3386295E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13111.00438617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.64542735
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00053462
eigenvalues EBANDS = -1047.81166229
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.61724801 eV
energy without entropy = -176.61671339 energy(sigma->0) = -176.61706980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4932
total energy-change (2. order) :-0.1598778E+00 (-0.1597895E+00)
number of electron 142.0000040 magnetization 31.1574380
augmentation part -6.1084267 magnetization 27.8579966
Broyden mixing:
rms(total) = 0.27708E+01 rms(broyden)= 0.27703E+01
rms(prec ) = 0.28846E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13111.00438617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.64542735
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00049069
eigenvalues EBANDS = -1047.97158402
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.77712581 eV
energy without entropy = -176.77663512 energy(sigma->0) = -176.77696225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.2923032E+02 (-0.7214717E+01)
number of electron 142.0000032 magnetization 26.2229919
augmentation part -6.3189708 magnetization 23.0143613
Broyden mixing:
rms(total) = 0.16916E+01 rms(broyden)= 0.16912E+01
rms(prec ) = 0.17613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13214.31410532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.18830313
PAW double counting = 6656.67613367 -6099.17647773
entropy T*S EENTRO = -0.03193274
eigenvalues EBANDS = -935.78049171
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.54680233 eV
energy without entropy = -147.51486960 energy(sigma->0) = -147.53615809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.6955304E+00 (-0.1983212E+01)
number of electron 142.0000032 magnetization 22.4140228
augmentation part -6.4402984 magnetization 18.6907149
Broyden mixing:
rms(total) = 0.11514E+01 rms(broyden)= 0.11512E+01
rms(prec ) = 0.11915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
1.2333 0.7195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13276.63235800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.03406947
PAW double counting = 10048.19247563 -9491.78202743
entropy T*S EENTRO = -0.00425714
eigenvalues EBANDS = -874.85941011
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.85127190 eV
energy without entropy = -146.84701476 energy(sigma->0) = -146.84985285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) :-0.2681743E+01 (-0.8275786E+00)
number of electron 142.0000036 magnetization 17.4410362
augmentation part -6.3487305 magnetization 14.1711960
Broyden mixing:
rms(total) = 0.79658E+00 rms(broyden)= 0.79652E+00
rms(prec ) = 0.81150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
1.9721 1.0040 0.6311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13304.36142273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.44880820
PAW double counting = 11953.66098457 -11397.55189113
entropy T*S EENTRO = -0.00695738
eigenvalues EBANDS = -848.09329424
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.53301450 eV
energy without entropy = -149.52605712 energy(sigma->0) = -149.53069537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4725
total energy-change (2. order) :-0.6728592E+02 (-0.5796463E+02)
number of electron 142.0000006 magnetization 17.4462036
augmentation part -6.2783371 magnetization 15.5026212
Broyden mixing:
rms(total) = 0.58133E+01 rms(broyden)= 0.56374E+01
rms(prec ) = 0.58774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
2.0023 1.0078 0.6219 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13337.29635018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.09415970
PAW double counting = 13697.63908590 -13141.78777697
entropy T*S EENTRO = 0.00348800
eigenvalues EBANDS = -881.55159204
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.81893037 eV
energy without entropy = -216.82241838 energy(sigma->0) = -216.82009304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) : 0.7449558E+02 (-0.3843156E+03)
number of electron 142.0000031 magnetization 15.2153792
augmentation part -6.2932261 magnetization 11.4629863
Broyden mixing:
rms(total) = 0.13543E+01 rms(broyden)= 0.73835E+00
rms(prec ) = 0.78677E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
2.3367 1.0231 0.4968 0.4968 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13337.60304049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -205.10099360
PAW double counting = 13690.46470663 -13134.63466949
entropy T*S EENTRO = 0.00711909
eigenvalues EBANDS = -813.72484667
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.32334991 eV
energy without entropy = -142.33046900 energy(sigma->0) = -142.32572294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) :-0.1242391E+02 (-0.1343285E+01)
number of electron 142.0000036 magnetization 12.2901932
augmentation part -6.2423297 magnetization 9.4126863
Broyden mixing:
rms(total) = 0.57799E+00 rms(broyden)= 0.53144E+00
rms(prec ) = 0.54405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
2.6463 0.9235 0.9235 0.5859 0.4119 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13349.83525580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.38254516
PAW double counting = 14417.09416785 -13861.29950440
entropy T*S EENTRO = -0.00446764
eigenvalues EBANDS = -806.58802754
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.74725807 eV
energy without entropy = -154.74279043 energy(sigma->0) = -154.74576886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.7497217E+01 (-0.4120799E+00)
number of electron 142.0000035 magnetization 8.5926136
augmentation part -6.2369133 magnetization 6.3376813
Broyden mixing:
rms(total) = 0.44059E+00 rms(broyden)= 0.43804E+00
rms(prec ) = 0.45608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
2.8900 1.2551 1.0875 0.5959 0.5959 0.4718 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13364.77973789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.48144088
PAW double counting = 14729.78629585 -14173.96616944
entropy T*S EENTRO = 0.01049797
eigenvalues EBANDS = -795.08229509
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.24447486 eV
energy without entropy = -162.25497283 energy(sigma->0) = -162.24797418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.6997618E+01 (-0.4238107E+00)
number of electron 142.0000034 magnetization 5.1090847
augmentation part -6.2670330 magnetization 3.1889894
Broyden mixing:
rms(total) = 0.32028E+00 rms(broyden)= 0.32008E+00
rms(prec ) = 0.34351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
4.0878 2.2098 0.8094 0.8094 0.6498 0.6498 0.4438 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13370.12077500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.68468215
PAW double counting = 14491.41358890 -13935.37381492
entropy T*S EENTRO = 0.02963967
eigenvalues EBANDS = -792.77442364
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.24209250 eV
energy without entropy = -169.27173218 energy(sigma->0) = -169.25197239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.6163753E+01 (-0.4845675E+00)
number of electron 142.0000033 magnetization 3.9726435
augmentation part -6.2757007 magnetization 3.1872229
Broyden mixing:
rms(total) = 0.23643E+00 rms(broyden)= 0.23627E+00
rms(prec ) = 0.24974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
4.2522 2.2995 0.9117 0.7091 0.7091 0.5594 0.4433 0.4433 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13367.68881587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.73639047
PAW double counting = 14080.56729976 -13524.35066305
entropy T*S EENTRO = -0.01937942
eigenvalues EBANDS = -797.44627058
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.40584502 eV
energy without entropy = -175.38646560 energy(sigma->0) = -175.39938522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.1467744E+01 (-0.1023329E+00)
number of electron 142.0000032 magnetization 2.7981475
augmentation part -6.2712147 magnetization 2.7080860
Broyden mixing:
rms(total) = 0.23331E+00 rms(broyden)= 0.23322E+00
rms(prec ) = 0.24369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
4.4225 2.3800 0.7127 0.7127 0.8149 0.8149 0.6428 0.5903 0.4602 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13363.97652276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.72779825
PAW double counting = 13872.31241879 -13315.99927685
entropy T*S EENTRO = 0.01942856
eigenvalues EBANDS = -801.77021300
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.87358890 eV
energy without entropy = -176.89301746 energy(sigma->0) = -176.88006508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.9701152E+00 (-0.6892534E-01)
number of electron 142.0000032 magnetization 1.0664067
augmentation part -6.2602982 magnetization 1.1136078
Broyden mixing:
rms(total) = 0.15273E+00 rms(broyden)= 0.15272E+00
rms(prec ) = 0.16176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
6.2857 2.5022 1.0543 1.0543 1.0302 1.0302 0.7098 0.5807 0.5807 0.4566
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13358.17475115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.48554348
PAW double counting = 13643.01647691 -13086.64058902
entropy T*S EENTRO = 0.04174523
eigenvalues EBANDS = -807.86941723
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.84370412 eV
energy without entropy = -177.88544935 energy(sigma->0) = -177.85761920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.1289271E+01 (-0.1068465E+00)
number of electron 142.0000033 magnetization 0.9923198
augmentation part -6.2449296 magnetization 1.0029682
Broyden mixing:
rms(total) = 0.70853E-01 rms(broyden)= 0.70820E-01
rms(prec ) = 0.83060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
6.9229 2.5208 1.0668 1.0668 1.0732 1.0732 0.8041 0.8041 0.5755 0.5755
0.4585 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13349.00595472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.58819922
PAW double counting = 13428.87851660 -12872.48097598
entropy T*S EENTRO = 0.03113218
eigenvalues EBANDS = -817.23586891
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.13297543 eV
energy without entropy = -179.16410761 energy(sigma->0) = -179.14335283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.1539323E+00 (-0.1881256E+00)
number of electron 142.0000033 magnetization 0.8257701
augmentation part -6.2410002 magnetization 0.8131070
Broyden mixing:
rms(total) = 0.13664E+00 rms(broyden)= 0.13656E+00
rms(prec ) = 0.15338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
7.0738 2.4278 1.1843 1.1843 1.1118 0.9467 0.9467 0.8488 0.5619 0.5619
0.4556 0.3170 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13345.15195215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.98481125
PAW double counting = 13426.41581281 -12870.09767727
entropy T*S EENTRO = 0.03206044
eigenvalues EBANDS = -820.46085029
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.97904310 eV
energy without entropy = -179.01110354 energy(sigma->0) = -178.98972991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.6889274E+00 (-0.6782775E-01)
number of electron 142.0000032 magnetization 0.5102735
augmentation part -6.2472425 magnetization 0.5178549
Broyden mixing:
rms(total) = 0.56372E-01 rms(broyden)= 0.56264E-01
rms(prec ) = 0.66060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
7.3908 2.3684 1.9962 1.0977 1.0977 0.9247 0.9247 0.9722 0.6487 0.5782
0.5782 0.4545 0.0022 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13343.44426416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.07891907
PAW double counting = 13447.91544525 -12891.55877212
entropy T*S EENTRO = 0.03161427
eigenvalues EBANDS = -822.80144928
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.66797048 eV
energy without entropy = -179.69958475 energy(sigma->0) = -179.67850857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.1429477E+00 (-0.1107499E-01)
number of electron 142.0000032 magnetization 0.3072911
augmentation part -6.2524691 magnetization 0.3165775
Broyden mixing:
rms(total) = 0.43800E-01 rms(broyden)= 0.43780E-01
rms(prec ) = 0.50185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
7.5347 2.4780 2.4780 1.0881 1.0881 0.9331 0.9331 0.8673 0.7998 0.5764
0.5764 0.5530 0.4551 0.0022 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13336.17018012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.37382916
PAW double counting = 13408.36279233 -12852.02138567
entropy T*S EENTRO = 0.03079257
eigenvalues EBANDS = -829.90748277
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.81091820 eV
energy without entropy = -179.84171077 energy(sigma->0) = -179.82118239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) :-0.1245617E+00 (-0.2020131E-02)
number of electron 142.0000032 magnetization 0.2041395
augmentation part -6.2532736 magnetization 0.2156549
Broyden mixing:
rms(total) = 0.37545E-01 rms(broyden)= 0.37543E-01
rms(prec ) = 0.42456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
7.5787 2.7188 2.7188 1.1253 1.1253 1.0819 1.0819 0.8507 0.8507 0.6952
0.6522 0.5726 0.5726 0.4548 0.0022 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13331.52837923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.59968672
PAW double counting = 13411.48415226 -12855.14736491
entropy T*S EENTRO = 0.03060637
eigenvalues EBANDS = -834.44318227
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.93547989 eV
energy without entropy = -179.96608626 energy(sigma->0) = -179.94568201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.1412984E+00 (-0.1335249E-02)
number of electron 142.0000032 magnetization 0.1786793
augmentation part -6.2525314 magnetization 0.1915445
Broyden mixing:
rms(total) = 0.34025E-01 rms(broyden)= 0.34022E-01
rms(prec ) = 0.37287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
7.5118 3.2390 2.5710 1.8136 1.0903 1.0903 1.1472 0.8542 0.8542 0.8129
0.6873 0.5834 0.5834 0.6046 0.4552 0.0022 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13328.04427870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.80823418
PAW double counting = 13411.95345322 -12855.61835154
entropy T*S EENTRO = 0.03056109
eigenvalues EBANDS = -837.85830275
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.07677826 eV
energy without entropy = -180.10733935 energy(sigma->0) = -180.08696529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.1301590E+00 (-0.8525077E-03)
number of electron 142.0000032 magnetization 0.1046744
augmentation part -6.2539117 magnetization 0.1165566
Broyden mixing:
rms(total) = 0.35853E-01 rms(broyden)= 0.35850E-01
rms(prec ) = 0.37966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
7.5160 3.9894 2.5017 1.7639 1.5686 1.1080 1.1080 0.8724 0.8724 0.7814
0.7814 0.7519 0.6022 0.5707 0.5707 0.4549 0.0022 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13325.61128553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.95920305
PAW double counting = 13414.72899877 -12858.40085939
entropy T*S EENTRO = 0.03055890
eigenvalues EBANDS = -840.26352152
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.20693721 eV
energy without entropy = -180.23749611 energy(sigma->0) = -180.21712351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.7193198E-01 (-0.5201081E-03)
number of electron 142.0000032 magnetization 0.0625145
augmentation part -6.2555948 magnetization 0.0738930
Broyden mixing:
rms(total) = 0.34217E-01 rms(broyden)= 0.34215E-01
rms(prec ) = 0.35950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
7.4982 4.7210 2.2938 2.2938 1.5745 1.0815 1.0815 1.0068 1.0068 0.8205
0.8205 0.7760 0.6952 0.4550 0.5777 0.5777 0.5837 0.0022 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13323.18974737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.06891059
PAW double counting = 13408.75822982 -12852.43679201
entropy T*S EENTRO = 0.03043589
eigenvalues EBANDS = -842.64045955
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.27886919 eV
energy without entropy = -180.30930508 energy(sigma->0) = -180.28901449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.1975124E-01 (-0.1983801E-03)
number of electron 142.0000032 magnetization 0.0319894
augmentation part -6.2552100 magnetization 0.0431246
Broyden mixing:
rms(total) = 0.33110E-01 rms(broyden)= 0.33108E-01
rms(prec ) = 0.34824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
7.4083 5.5907 2.5245 2.5245 1.4694 1.4694 1.0802 1.0802 1.0438 0.8322
0.8322 0.8037 0.8037 0.4550 0.5743 0.5743 0.6156 0.6156 0.0022 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13322.06882420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.11068692
PAW double counting = 13401.52697206 -12845.20326873
entropy T*S EENTRO = 0.03037776
eigenvalues EBANDS = -843.74156502
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.29862043 eV
energy without entropy = -180.32899819 energy(sigma->0) = -180.30874635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.2329220E-01 (-0.2070232E-03)
number of electron 142.0000032 magnetization 0.0256992
augmentation part -6.2539931 magnetization 0.0366606
Broyden mixing:
rms(total) = 0.35387E-01 rms(broyden)= 0.35385E-01
rms(prec ) = 0.37518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
6.9214 6.9214 2.7648 2.7648 1.7303 1.0773 1.0773 1.2771 1.2771 0.8311
0.8311 0.7416 0.7416 0.7308 0.4550 0.5776 0.5776 0.6352 0.6022 0.0022
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13321.08686833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.13765572
PAW double counting = 13392.72955813 -12836.40523667
entropy T*S EENTRO = 0.03032075
eigenvalues EBANDS = -844.72040541
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.32191262 eV
energy without entropy = -180.35223337 energy(sigma->0) = -180.33201954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) : 0.4278777E-01 (-0.3153071E-03)
number of electron 142.0000032 magnetization 0.0279394
augmentation part -6.2547116 magnetization 0.0377047
Broyden mixing:
rms(total) = 0.25618E-01 rms(broyden)= 0.25616E-01
rms(prec ) = 0.26395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
7.0965 7.0965 2.7575 2.7575 1.8653 1.3793 1.0741 1.0741 1.0494 1.0494
0.8216 0.8216 0.0022 0.7269 0.7269 0.6364 0.5778 0.5778 0.5709 0.4552
0.2745 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.75749883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14208787
PAW double counting = 13392.55537396 -12836.23300123
entropy T*S EENTRO = 0.03035353
eigenvalues EBANDS = -845.00063903
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.27912486 eV
energy without entropy = -180.30947839 energy(sigma->0) = -180.28924270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.3193853E-01 (-0.1264214E-03)
number of electron 142.0000032 magnetization 0.0212040
augmentation part -6.2541695 magnetization 0.0311629
Broyden mixing:
rms(total) = 0.31619E-01 rms(broyden)= 0.31618E-01
rms(prec ) = 0.33249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
7.3438 7.3438 2.8818 2.8818 2.2846 1.3361 1.3361 1.0721 1.0721 0.8307
0.8307 0.8903 0.8903 0.8298 0.6853 0.5759 0.5759 0.6388 0.5929 0.4550
0.0022 0.2745 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.65030357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14352520
PAW double counting = 13393.56460922 -12837.24225753
entropy T*S EENTRO = 0.03032771
eigenvalues EBANDS = -845.13828864
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.31106338 eV
energy without entropy = -180.34139109 energy(sigma->0) = -180.32117262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) : 0.2657279E+00 (-0.1324472E-01)
number of electron 142.0000032 magnetization 0.0215617
augmentation part -6.2573963 magnetization 0.0270309
Broyden mixing:
rms(total) = 0.52048E-01 rms(broyden)= 0.52011E-01
rms(prec ) = 0.57266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
7.2927 7.2927 2.8672 2.8672 2.2675 1.3179 1.3179 1.0729 1.0729 0.8316
0.8316 0.8977 0.8977 0.8177 0.7148 0.6418 0.5769 0.5769 0.5893 0.4550
0.0022 0.2745 0.4035 0.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.40928513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14605082
PAW double counting = 13394.36461580 -12838.04325572
entropy T*S EENTRO = 0.03059017
eigenvalues EBANDS = -845.11032436
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.04533545 eV
energy without entropy = -180.07592562 energy(sigma->0) = -180.05553217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.2783095E+00 (-0.1032773E-01)
number of electron 142.0000032 magnetization 0.0173571
augmentation part -6.2538906 magnetization 0.0273184
Broyden mixing:
rms(total) = 0.34440E-01 rms(broyden)= 0.34399E-01
rms(prec ) = 0.36521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
7.3486 7.3486 2.9243 2.9243 2.2639 1.3439 1.3439 1.0734 1.0734 0.8351
0.8351 0.8909 0.8909 0.7848 0.7173 0.6792 0.5756 0.5756 0.5954 0.4550
0.0022 0.2745 0.3284 0.3284 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.41789473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14548703
PAW double counting = 13394.43461911 -12838.11258680
entropy T*S EENTRO = 0.03029967
eigenvalues EBANDS = -845.38096982
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.32364499 eV
energy without entropy = -180.35394465 energy(sigma->0) = -180.33374488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3663
total energy-change (2. order) : 0.2212478E-01 (-0.5491733E-03)
number of electron 142.0000032 magnetization 0.0179267
augmentation part -6.2544214 magnetization 0.0276197
Broyden mixing:
rms(total) = 0.30236E-01 rms(broyden)= 0.30234E-01
rms(prec ) = 0.31715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
7.5492 7.5492 3.1722 2.6425 2.6425 1.3746 1.3746 1.0745 1.0745 0.9678
0.9678 0.8329 0.8329 0.7778 0.6744 0.6744 0.6453 0.5761 0.5761 0.5821
0.4550 0.0022 0.2745 0.3905 0.3905 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.32333481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14660417
PAW double counting = 13393.88069456 -12837.55914648
entropy T*S EENTRO = 0.03031235
eigenvalues EBANDS = -845.45181626
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.30152020 eV
energy without entropy = -180.33183255 energy(sigma->0) = -180.31162432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) : 0.6273836E+00 (-0.1236043E+00)
number of electron 142.0000032 magnetization 0.0140434
augmentation part -6.2586207 magnetization 0.0085696
Broyden mixing:
rms(total) = 0.12830E+00 rms(broyden)= 0.12823E+00
rms(prec ) = 0.14285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
7.5488 7.5488 3.1795 2.6396 2.6396 1.3736 1.3736 1.0745 1.0745 0.9643
0.9643 0.8332 0.8332 0.7813 0.6728 0.6728 0.6456 0.5758 0.5758 0.5795
0.4550 0.2745 0.3946 0.3946 0.0022 0.0066 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.28952438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14661195
PAW double counting = 13395.03292383 -12838.73656357
entropy T*S EENTRO = 0.03072684
eigenvalues EBANDS = -844.83346198
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.67413659 eV
energy without entropy = -179.70486343 energy(sigma->0) = -179.68437887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3780
total energy-change (2. order) :-0.6202302E+00 (-0.5229381E-01)
number of electron 142.0000032 magnetization 0.0168868
augmentation part -6.2546582 magnetization 0.0264857
Broyden mixing:
rms(total) = 0.30919E-01 rms(broyden)= 0.30741E-01
rms(prec ) = 0.32333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
7.5538 7.5538 3.1761 2.6404 2.6404 1.3790 1.3790 1.0739 1.0739 0.9515
0.9515 0.8341 0.8341 0.7779 0.6446 0.6446 0.6451 0.5750 0.5750 0.5905
0.4550 0.4438 0.4438 0.2745 0.0022 0.0789 0.0789 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.30727364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14508868
PAW double counting = 13394.58807932 -12838.26898006
entropy T*S EENTRO = 0.03032046
eigenvalues EBANDS = -845.45979878
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.29436676 eV
energy without entropy = -180.32468721 energy(sigma->0) = -180.30447358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) :-0.4429075E-01 (-0.3539630E-02)
number of electron 142.0000032 magnetization 0.0215138
augmentation part -6.2538583 magnetization 0.0314678
Broyden mixing:
rms(total) = 0.38332E-01 rms(broyden)= 0.38316E-01
rms(prec ) = 0.40968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
7.6183 7.6183 3.2024 2.6760 2.6760 1.3964 1.3964 1.0745 1.0745 1.0017
1.0017 0.7562 0.7562 0.8285 0.8285 0.7812 0.6582 0.6218 0.6218 0.5602
0.5602 0.4549 0.5084 0.5084 0.0022 0.2745 0.0527 0.1186 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.30358339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14629714
PAW double counting = 13393.50767384 -12837.18885229
entropy T*S EENTRO = 0.03027152
eigenvalues EBANDS = -845.50624466
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.33865751 eV
energy without entropy = -180.36892903 energy(sigma->0) = -180.34874802
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----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.1473248E+01 (-0.1998646E+01)
number of electron 142.0000033 magnetization 0.0221466
augmentation part -6.2541695 magnetization -0.0099338
Broyden mixing:
rms(total) = 0.21449E+00 rms(broyden)= 0.21436E+00
rms(prec ) = 0.23544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
7.6596 7.6596 3.2243 2.8795 2.4704 1.4041 1.4041 1.0742 1.0742 1.0126
1.0126 0.8272 0.8272 0.7480 0.7480 0.7529 0.6667 0.6120 0.6120 0.4549
0.5477 0.5477 0.5270 0.5270 0.2745 0.0022 0.0108 0.1184 0.1184 0.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9442.81100583
-Hartree energ DENC = -13320.27186413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.14639760
PAW double counting = 13394.71616363 -12838.37881813
entropy T*S EENTRO = 0.03038727
eigenvalues EBANDS = -844.08325491
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.86540925 eV
energy without entropy = -178.89579652 energy(sigma->0) = -178.87553834
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----------------------------------------- Iteration 1( 36) ---------------------------------------
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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 = 8 1 9 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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