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 2024.08.31 06:24:13
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 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 O 08Apr2002 :
energy of atom 3 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 0.930 0.527 0.107- 19 2.31 14 2.39 3 2.43
2 0.850 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.092 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.63
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.33 22 2.37 4 2.63 18 2.63
9 0.832 0.545 0.524- 11 2.36 27 2.36 6 2.62
10 0.772 0.243 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.063 0.510 0.653- 16 2.35 9 2.36 25 2.42 6 2.42
12 0.014 0.205 0.760- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.863 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.35 11 2.35 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.363 0.290 0.421- 4 2.29 29 2.32 20 2.34 8 2.63
19 0.690 0.483 0.208- 17 2.30 1 2.31 24 2.34
20 0.642 0.312 0.341- 23 2.34 18 2.34 2 2.42 24 2.42
21 0.326 0.317 0.011- 7 2.34 26 2.35 23 2.38 30 2.38
22 0.434 0.439 0.521- 8 2.37 24 2.38 29 2.44 27 2.47 25 2.49
23 0.562 0.347 0.142- 20 2.34 5 2.34 21 2.38 17 2.50
24 0.692 0.429 0.401- 19 2.34 22 2.38 6 2.39 20 2.42
25 0.318 0.556 0.550- 35 1.76 11 2.42 22 2.49 27 2.56
26 0.274 0.231 0.864- 12 2.34 21 2.35 28 2.40 15 2.50
27 0.599 0.517 0.657- 35 1.68 32 2.36 9 2.36 22 2.47 25 2.56
28 0.538 0.208 0.752- 10 2.38 26 2.40 31 2.52
29 0.396 0.329 0.623- 18 2.32 15 2.33 31 2.37 22 2.44
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.669 0.325 0.727- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.52
32 0.630 0.435 0.815- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.656 0.707 0.621- 34 0.71
34 0.675 0.720 0.562- 33 0.71
35 0.456 0.580 0.672- 27 1.68 25 1.76
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)
0.929699210 0.527397200 0.106982030
0.849524000 0.233015390 0.427727250
0.136172910 0.447804030 0.195941970
0.092307090 0.283143720 0.333995580
0.817797210 0.331959680 0.026856530
0.956587670 0.421051900 0.518095770
0.081680610 0.333073390 0.137197760
0.198884920 0.406477630 0.390331320
0.832011780 0.545015440 0.523789220
0.771803230 0.243230290 0.881796680
0.063115450 0.509950540 0.652839630
0.013981450 0.205288310 0.759857270
0.901933850 0.309854770 0.593238230
0.863375960 0.442800340 0.955462130
0.138652440 0.323195720 0.736885340
0.097812570 0.434210660 0.819295370
0.422285180 0.460789960 0.121907310
0.363384490 0.290242160 0.421381780
0.690446970 0.482590310 0.208257040
0.641737840 0.312459700 0.341042290
0.326110250 0.316521270 0.010794330
0.433658010 0.438564890 0.520910250
0.562296350 0.346535150 0.142205820
0.692321200 0.429350650 0.401340090
0.317645050 0.555533240 0.550391370
0.273611370 0.230975720 0.864473280
0.599060030 0.516529460 0.656501620
0.538000730 0.208410180 0.752417890
0.396221800 0.328844890 0.622782030
0.367759810 0.425572430 0.920399270
0.668541190 0.325389260 0.726701040
0.630312550 0.435356090 0.815027170
0.655881370 0.707213410 0.621127280
0.674954340 0.719907910 0.561550510
0.455891380 0.580416450 0.672389790
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
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 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92969921 0.52739720 0.10698203
0.84952400 0.23301539 0.42772725
0.13617291 0.44780403 0.19594197
0.09230709 0.28314372 0.33399558
0.81779721 0.33195968 0.02685653
0.95658767 0.42105190 0.51809577
0.08168061 0.33307339 0.13719776
0.19888492 0.40647763 0.39033132
0.83201178 0.54501544 0.52378922
0.77180323 0.24323029 0.88179668
0.06311545 0.50995054 0.65283963
0.01398145 0.20528831 0.75985727
0.90193385 0.30985477 0.59323823
0.86337596 0.44280034 0.95546213
0.13865244 0.32319572 0.73688534
0.09781257 0.43421066 0.81929537
0.42228518 0.46078996 0.12190731
0.36338449 0.29024216 0.42138178
0.69044697 0.48259031 0.20825704
0.64173784 0.31245970 0.34104229
0.32611025 0.31652127 0.01079433
0.43365801 0.43856489 0.52091025
0.56229635 0.34653515 0.14220582
0.69232120 0.42935065 0.40134009
0.31764505 0.55553324 0.55039137
0.27361137 0.23097572 0.86447328
0.59906003 0.51652946 0.65650162
0.53800073 0.20841018 0.75241789
0.39622180 0.32884489 0.62278203
0.36775981 0.42557243 0.92039927
0.66854119 0.32538926 0.72670104
0.63031255 0.43535609 0.81502717
0.65588137 0.70721341 0.62112728
0.67495434 0.71990791 0.56155051
0.45589138 0.58041645 0.67238979
position of ions in cartesian coordinates (Angst):
7.12437802 10.37026388 1.15939207
6.50998736 4.58180492 4.63539142
1.04350663 8.80521542 2.12347407
0.70735846 5.56748328 3.61959694
6.26686180 6.52735638 0.29105120
7.33042697 8.27918561 5.61473856
0.62592668 6.54925537 1.48684780
1.52407503 7.99261029 4.23012200
6.37578947 10.71669310 5.67643996
5.91440533 4.78266152 9.55625989
0.48366000 10.02720846 7.07499281
0.10714125 4.03660457 8.23477080
6.91160929 6.09270533 6.42907694
6.61613632 8.70682737 10.35459152
1.06250751 6.35502976 7.98581802
0.74954751 8.53792763 8.87891694
3.23601356 9.06055906 1.32114121
2.78465169 5.70706062 4.56662391
5.29096418 9.48922152 2.25693569
4.91770124 6.14392633 3.69596397
2.49901546 6.22378938 0.11698096
3.32316470 8.62354529 5.64523982
4.30893316 6.81395531 1.54112144
5.30532659 8.44236477 4.34942690
2.43414578 10.92350565 5.96473438
2.09671129 4.54169868 9.36852170
4.59065692 10.15657042 7.11467875
4.12275339 4.09799021 8.15414830
3.03628728 6.46610996 6.74925078
2.81818020 8.36807325 9.97460619
5.12309799 6.39816156 7.87544811
4.83014810 8.56045033 8.83266135
5.02608453 13.90600800 6.73131783
5.17224260 14.15562123 6.08566888
3.49354123 11.41278670 7.28686298
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
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 254497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1470 (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 : 1680
total energy-change (2. order) : 0.5990421E+03 (-0.3891426E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12245.70687768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15453045
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00481995
eigenvalues EBANDS = -197.48141182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.04213024 eV
energy without entropy = 599.04695019 energy(sigma->0) = 599.04373689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6878630E+03 (-0.6535902E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12245.70687768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15453045
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00015165
eigenvalues EBANDS = -885.34935190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82083824 eV
energy without entropy = -88.82098989 energy(sigma->0) = -88.82088879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7338623E+02 (-0.7160846E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12245.70687768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15453045
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02523954
eigenvalues EBANDS = -958.71019049
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.20706802 eV
energy without entropy = -162.18182848 energy(sigma->0) = -162.19865484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.3005467E+01 (-0.2986103E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12245.70687768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15453045
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02739778
eigenvalues EBANDS = -961.71349951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.21253528 eV
energy without entropy = -165.18513750 energy(sigma->0) = -165.20340269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.1477386E+00 (-0.1476534E+00)
number of electron 135.9999990 magnetization 30.2916036
augmentation part -6.9885097 magnetization 27.1054732
Broyden mixing:
rms(total) = 0.25359E+01 rms(broyden)= 0.25357E+01
rms(prec ) = 0.26742E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12245.70687768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15453045
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02743892
eigenvalues EBANDS = -961.86119700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.36027390 eV
energy without entropy = -165.33283499 energy(sigma->0) = -165.35112760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.2756026E+02 (-0.5756541E+01)
number of electron 135.9999991 magnetization 24.7010336
augmentation part -7.0337806 magnetization 21.3127108
Broyden mixing:
rms(total) = 0.15942E+01 rms(broyden)= 0.15941E+01
rms(prec ) = 0.16824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12354.63478927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.90005530
PAW double counting = 6205.87923138 -5646.42590332
entropy T*S EENTRO = -0.00843927
eigenvalues EBANDS = -841.72954467
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.80001081 eV
energy without entropy = -137.79157155 energy(sigma->0) = -137.79719772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.1344887E+04 (-0.1237209E+04)
number of electron 136.0000002 magnetization 24.4913850
augmentation part -7.0498664 magnetization 21.4137763
Broyden mixing:
rms(total) = 0.61390E+01 rms(broyden)= 0.60271E+01
rms(prec ) = 0.63609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
1.0323 0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12452.13803345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.37990257
PAW double counting = 10055.68371131 -9497.47638634
entropy T*S EENTRO = -0.01714795
eigenvalues EBANDS = -2093.37858094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1482.68685030 eV
energy without entropy = -1482.66970235 energy(sigma->0) = -1482.68113432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1356768E+04 (-0.3053509E+03)
number of electron 135.9999991 magnetization 21.0290267
augmentation part -7.0594509 magnetization 18.1962263
Broyden mixing:
rms(total) = 0.14995E+01 rms(broyden)= 0.11603E+01
rms(prec ) = 0.12007E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
1.4479 0.6931 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12449.01370788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.32516547
PAW double counting = 10148.00620869 -9589.48823057
entropy T*S EENTRO = -0.01355986
eigenvalues EBANDS = -746.10370191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.91866737 eV
energy without entropy = -125.90510751 energy(sigma->0) = -125.91414742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1454693E+02 (-0.3637192E+01)
number of electron 135.9999992 magnetization 17.6568286
augmentation part -7.0207593 magnetization 15.3040113
Broyden mixing:
rms(total) = 0.87527E+00 rms(broyden)= 0.85524E+00
rms(prec ) = 0.88855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
1.8247 0.7121 0.7121 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12467.27446220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.34208683
PAW double counting = 11953.43041823 -11394.72946589
entropy T*S EENTRO = -0.02446430
eigenvalues EBANDS = -737.54502113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.46559250 eV
energy without entropy = -140.44112820 energy(sigma->0) = -140.45743773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.5168492E+01 (-0.9952203E+00)
number of electron 135.9999992 magnetization 14.0770540
augmentation part -6.9496883 magnetization 12.4631875
Broyden mixing:
rms(total) = 0.70396E+00 rms(broyden)= 0.70290E+00
rms(prec ) = 0.73083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
2.1472 0.0575 0.8762 0.8762 0.6647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12485.64900239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.24797592
PAW double counting = 12886.52078007 -12329.10835040
entropy T*S EENTRO = -0.02073052
eigenvalues EBANDS = -721.14829452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.63408405 eV
energy without entropy = -145.61335353 energy(sigma->0) = -145.62717388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.1095225E+02 (-0.3022336E+01)
number of electron 135.9999990 magnetization 12.2839289
augmentation part -6.9182023 magnetization 11.2970091
Broyden mixing:
rms(total) = 0.91222E+00 rms(broyden)= 0.91150E+00
rms(prec ) = 0.96114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
2.3294 0.9769 0.9769 0.6958 0.0575 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12506.88863536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.54702573
PAW double counting = 13485.87653353 -12923.15117971
entropy T*S EENTRO = 0.00127245
eigenvalues EBANDS = -714.89678698
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.58633218 eV
energy without entropy = -156.58760463 energy(sigma->0) = -156.58675633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.6175657E+01 (-0.4033585E+01)
number of electron 135.9999992 magnetization 8.7538116
augmentation part -6.9550336 magnetization 8.0297996
Broyden mixing:
rms(total) = 0.51287E+00 rms(broyden)= 0.51223E+00
rms(prec ) = 0.52751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
2.7665 1.3124 0.8488 0.8488 0.0575 0.5288 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12514.71301380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.11426034
PAW double counting = 13640.74507332 -13082.66750456
entropy T*S EENTRO = 0.00838601
eigenvalues EBANDS = -695.68884500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.41067474 eV
energy without entropy = -150.41906075 energy(sigma->0) = -150.41347008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.7379315E+01 (-0.4060187E+00)
number of electron 135.9999992 magnetization 4.4071372
augmentation part -6.9285667 magnetization 4.1844865
Broyden mixing:
rms(total) = 0.40860E+00 rms(broyden)= 0.40854E+00
rms(prec ) = 0.42440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
3.1343 1.9052 0.9336 0.9336 0.0575 0.7357 0.5170 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12519.15887233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.44016845
PAW double counting = 13621.06258304 -13063.24367232
entropy T*S EENTRO = 0.00438573
eigenvalues EBANDS = -695.03373460
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.78998931 eV
energy without entropy = -157.79437504 energy(sigma->0) = -157.79145122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.1934619E+02 (-0.5421556E+01)
number of electron 135.9999989 magnetization 2.7319797
augmentation part -6.8673931 magnetization 2.8595657
Broyden mixing:
rms(total) = 0.82746E+00 rms(broyden)= 0.82603E+00
rms(prec ) = 0.87356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
4.0823 2.3112 0.9937 0.9937 0.0575 0.7064 0.6374 0.3588 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12512.93272710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.78535261
PAW double counting = 13154.53367368 -12592.53714867
entropy T*S EENTRO = 0.02709552
eigenvalues EBANDS = -719.46121218
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.13618173 eV
energy without entropy = -177.16327724 energy(sigma->0) = -177.14521357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) : 0.7639036E+01 (-0.3337515E+01)
number of electron 135.9999991 magnetization 1.9938506
augmentation part -6.8775602 magnetization 2.0110826
Broyden mixing:
rms(total) = 0.29381E+00 rms(broyden)= 0.29244E+00
rms(prec ) = 0.31330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
4.8862 2.4144 1.0200 1.0200 0.0575 0.7269 0.5897 0.4331 0.4331 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12506.20087526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.22824987
PAW double counting = 12966.28058540 -12406.32516195
entropy T*S EENTRO = 0.02720230
eigenvalues EBANDS = -715.07013599
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.49714575 eV
energy without entropy = -169.52434805 energy(sigma->0) = -169.50621318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.3892239E+00 (-0.9308293E+00)
number of electron 135.9999992 magnetization 1.7730523
augmentation part -6.8834170 magnetization 1.7376103
Broyden mixing:
rms(total) = 0.29187E+00 rms(broyden)= 0.29109E+00
rms(prec ) = 0.30245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
5.0283 2.4346 1.0074 1.0074 0.0575 0.7223 0.7223 0.5856 0.4580 0.4580
0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12500.38342718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.51831280
PAW double counting = 12865.96172984 -12308.07851217
entropy T*S EENTRO = 0.02672487
eigenvalues EBANDS = -717.13561403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.10792185 eV
energy without entropy = -169.13464671 energy(sigma->0) = -169.11683014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.3005716E+01 (-0.3146426E+00)
number of electron 135.9999992 magnetization 1.2555838
augmentation part -6.8893379 magnetization 1.2137029
Broyden mixing:
rms(total) = 0.28069E+00 rms(broyden)= 0.28062E+00
rms(prec ) = 0.29122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
5.2898 2.5488 1.6402 0.9626 0.7677 0.7677 0.0575 0.6616 0.5119 0.5119
0.4074 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12494.59538352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.64790444
PAW double counting = 12884.75224447 -12327.17772735
entropy T*S EENTRO = 0.02685926
eigenvalues EBANDS = -724.49121620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.11363815 eV
energy without entropy = -172.14049741 energy(sigma->0) = -172.12259124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1166190E+01 (-0.7336074E-01)
number of electron 135.9999992 magnetization 0.6174977
augmentation part -6.8979772 magnetization 0.5860458
Broyden mixing:
rms(total) = 0.24545E+00 rms(broyden)= 0.24543E+00
rms(prec ) = 0.25553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
6.0071 2.6287 1.9809 0.9447 0.9447 0.0575 0.7792 0.7792 0.6346 0.4951
0.4951 0.5538 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12486.61994310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.45639420
PAW double counting = 12867.68714822 -12310.81124941
entropy T*S EENTRO = 0.02688739
eigenvalues EBANDS = -732.12576619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27982765 eV
energy without entropy = -173.30671505 energy(sigma->0) = -173.28879012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.1335718E+01 (-0.1669892E+00)
number of electron 135.9999992 magnetization 0.5705642
augmentation part -6.9068382 magnetization 0.5581505
Broyden mixing:
rms(total) = 0.19092E+00 rms(broyden)= 0.19086E+00
rms(prec ) = 0.20035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
6.0779 2.7398 2.0786 0.0575 0.9065 0.9065 0.7561 0.7561 0.6363 0.6363
0.5150 0.5150 0.4925 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12478.00801174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.13105828
PAW double counting = 12811.20752079 -12254.03124031
entropy T*S EENTRO = 0.02681736
eigenvalues EBANDS = -739.02762699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.94410953 eV
energy without entropy = -171.97092689 energy(sigma->0) = -171.95304865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.3781483E+01 (-0.9611277E+01)
number of electron 135.9999993 magnetization 0.5615780
augmentation part -6.9255777 magnetization 0.5429295
Broyden mixing:
rms(total) = 0.65267E+00 rms(broyden)= 0.65252E+00
rms(prec ) = 0.70114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
6.1893 2.7256 1.9135 0.8717 0.8717 0.8651 0.8651 0.0575 0.5417 0.5417
0.6077 0.5253 0.5253 0.3481 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12475.27162624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23278290
PAW double counting = 12801.31018451 -12249.55637401
entropy T*S EENTRO = 0.02707420
eigenvalues EBANDS = -732.45859198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.16262679 eV
energy without entropy = -168.18970099 energy(sigma->0) = -168.17165152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.5166993E+02 (-0.5470992E+02)
number of electron 135.9999989 magnetization 0.6076316
augmentation part -7.0123114 magnetization 0.5499392
Broyden mixing:
rms(total) = 0.10623E+01 rms(broyden)= 0.10621E+01
rms(prec ) = 0.13300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
6.1175 2.7700 2.0216 0.9034 0.9034 0.8354 0.8354 0.0575 0.5619 0.5619
0.6073 0.5214 0.5214 0.3478 0.0580 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12475.47835063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22074120
PAW double counting = 12800.21733081 -12303.67671254
entropy T*S EENTRO = -0.03440401
eigenvalues EBANDS = -728.65916874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.83255668 eV
energy without entropy = -219.79815267 energy(sigma->0) = -219.82108868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.4844351E+02 (-0.5013610E+01)
number of electron 135.9999991 magnetization 0.5773334
augmentation part -6.9080404 magnetization 0.5705676
Broyden mixing:
rms(total) = 0.23206E+00 rms(broyden)= 0.23076E+00
rms(prec ) = 0.25123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
6.1114 2.9781 2.1325 0.8873 0.8873 0.8468 0.8468 0.6346 0.6346 0.0575
0.5701 0.4504 0.4504 0.3524 0.3902 0.0313 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12474.92931648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.26969511
PAW double counting = 12813.49745439 -12255.46199220
entropy T*S EENTRO = 0.02672565
eigenvalues EBANDS = -742.27171296
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.38904707 eV
energy without entropy = -171.41577272 energy(sigma->0) = -171.39795562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) :-0.1615411E+01 (-0.6767726E+02)
number of electron 135.9999990 magnetization 0.5461721
augmentation part -6.9839400 magnetization 1.2392467
Broyden mixing:
rms(total) = 0.90836E+00 rms(broyden)= 0.90811E+00
rms(prec ) = 0.10773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
6.2160 2.8574 2.1109 0.8765 0.8765 0.8634 0.8634 0.6252 0.6252 0.5579
0.4433 0.4433 0.3602 0.3602 0.0575 0.0311 0.0089 0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8964.93170194
-Hartree energ DENC = -12470.67312088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41413507
PAW double counting = 12811.13661616 -12268.06691692
entropy T*S EENTRO = -0.01840737
eigenvalues EBANDS = -732.98798372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.00445817 eV
energy without entropy = -172.98605080 energy(sigma->0) = -172.99832238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
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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 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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