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 06:55:31
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 0.923 0.528 0.106- 19 2.31 14 2.39 3 2.43
2 0.857 0.235 0.429- 4 2.34 13 2.38 20 2.42
3 0.134 0.450 0.197- 8 2.31 17 2.34 7 2.39 1 2.43
4 0.100 0.286 0.337- 18 2.29 2 2.34 7 2.35 8 2.55
5 0.821 0.333 0.027- 14 2.34 23 2.35 7 2.36 10 2.37
6 0.958 0.423 0.519- 8 2.34 13 2.37 24 2.39 11 2.40 9 2.63
7 0.085 0.335 0.139- 21 2.34 4 2.35 5 2.36 3 2.39
8 0.199 0.407 0.389- 3 2.31 6 2.34 22 2.37 4 2.55
9 0.833 0.547 0.521- 11 2.36 27 2.37 6 2.63
10 0.775 0.245 0.882- 28 2.37 5 2.37 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.34 9 2.36 25 2.38 6 2.40
12 0.021 0.207 0.764- 26 2.35 10 2.40 15 2.51
13 0.903 0.312 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.143 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.51
16 0.100 0.435 0.819- 14 2.33 30 2.34 11 2.34 15 2.38
17 0.415 0.470 0.121- 19 2.28 30 2.33 3 2.34 23 2.63
18 0.372 0.283 0.423- 4 2.29 29 2.32 20 2.34
19 0.688 0.478 0.204- 17 2.28 1 2.31 24 2.34
20 0.646 0.313 0.343- 18 2.34 23 2.34 2 2.42 24 2.45
21 0.332 0.322 0.014- 7 2.34 26 2.36 30 2.37 23 2.39
22 0.435 0.436 0.520- 24 2.36 8 2.37 29 2.43 25 2.46 27 2.48
23 0.570 0.351 0.146- 20 2.34 5 2.35 21 2.39 17 2.63
24 0.694 0.431 0.402- 19 2.34 22 2.36 6 2.39 20 2.45
25 0.308 0.551 0.541- 35 1.78 11 2.38 22 2.46 27 2.58
26 0.279 0.234 0.870- 12 2.35 21 2.36 28 2.40 15 2.51
27 0.595 0.519 0.651- 35 1.68 9 2.37 32 2.38 22 2.48 25 2.58
28 0.539 0.210 0.754- 10 2.37 26 2.40 31 2.54
29 0.400 0.327 0.621- 18 2.32 15 2.33 31 2.37 22 2.43
30 0.369 0.430 0.921- 32 2.32 17 2.33 16 2.34 21 2.37
31 0.669 0.328 0.729- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.54
32 0.629 0.439 0.813- 30 2.32 14 2.36 27 2.38 31 2.38
33 0.647 0.688 0.627- 34 0.71
34 0.638 0.695 0.564- 33 0.71
35 0.449 0.582 0.658- 27 1.68 25 1.78
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)
0.923433310 0.527767930 0.106483310
0.857315820 0.234870620 0.429382100
0.134423690 0.450235760 0.196930470
0.099675410 0.286437600 0.336846840
0.821410560 0.333121900 0.026922590
0.958386650 0.422504000 0.518826220
0.085000060 0.334761110 0.138774500
0.199108660 0.406774980 0.389442180
0.833371550 0.546789980 0.521199240
0.774641870 0.244661470 0.881656460
0.060507800 0.510959360 0.653469840
0.021249730 0.206857500 0.763789250
0.903132930 0.311818120 0.595736990
0.864348430 0.443627890 0.953020360
0.143350240 0.324413670 0.736514630
0.100338000 0.435456660 0.818561070
0.415235580 0.469996180 0.120794970
0.372416810 0.283169590 0.423289790
0.687673700 0.477982230 0.204112910
0.645859590 0.312658030 0.343441100
0.332234110 0.321732860 0.014385870
0.434829510 0.436442260 0.519799890
0.569668380 0.351400790 0.146359520
0.694256680 0.431291460 0.402450460
0.307938630 0.550505060 0.541072910
0.279320110 0.234400100 0.869750890
0.595312140 0.518926230 0.650922360
0.539333280 0.209952210 0.754434780
0.400470010 0.326926180 0.621339720
0.369002060 0.430088820 0.921337000
0.669499160 0.327872790 0.728916000
0.629240310 0.438732440 0.813261930
0.646985380 0.688032300 0.627033790
0.637777040 0.695236040 0.563566790
0.448713120 0.582268000 0.658065450
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)
0.92343331 0.52776793 0.10648331
0.85731582 0.23487062 0.42938210
0.13442369 0.45023576 0.19693047
0.09967541 0.28643760 0.33684684
0.82141056 0.33312190 0.02692259
0.95838665 0.42250400 0.51882622
0.08500006 0.33476111 0.13877450
0.19910866 0.40677498 0.38944218
0.83337155 0.54678998 0.52119924
0.77464187 0.24466147 0.88165646
0.06050780 0.51095936 0.65346984
0.02124973 0.20685750 0.76378925
0.90313293 0.31181812 0.59573699
0.86434843 0.44362789 0.95302036
0.14335024 0.32441367 0.73651463
0.10033800 0.43545666 0.81856107
0.41523558 0.46999618 0.12079497
0.37241681 0.28316959 0.42328979
0.68767370 0.47798223 0.20411291
0.64585959 0.31265803 0.34344110
0.33223411 0.32173286 0.01438587
0.43482951 0.43644226 0.51979989
0.56966838 0.35140079 0.14635952
0.69425668 0.43129146 0.40245046
0.30793863 0.55050506 0.54107291
0.27932011 0.23440010 0.86975089
0.59531214 0.51892623 0.65092236
0.53933328 0.20995221 0.75443478
0.40047001 0.32692618 0.62133972
0.36900206 0.43008882 0.92133700
0.66949916 0.32787279 0.72891600
0.62924031 0.43873244 0.81326193
0.64698538 0.68803230 0.62703379
0.63777704 0.69523604 0.56356679
0.44871312 0.58226800 0.65806545
position of ions in cartesian coordinates (Angst):
7.07636180 10.37755358 1.15398732
6.56969686 4.61828449 4.65332546
1.03010218 8.85303077 2.13418671
0.76382263 5.63225117 3.65049679
6.29455126 6.55020923 0.29176711
7.34421274 8.30773840 5.62265464
0.65136396 6.58244118 1.50393534
1.52578957 7.99845711 4.22048616
6.38620952 10.75158606 5.64837168
5.93615811 4.81080295 9.55474029
0.46367732 10.04704499 7.08182256
0.16283881 4.06745971 8.27738269
6.92079796 6.13131088 6.45615665
6.62358845 8.72309956 10.32812943
1.09850722 6.37897843 7.98180054
0.76890013 8.56242785 8.87095914
3.18199177 9.24158189 1.30908650
2.85386726 5.56799197 4.58730151
5.26971233 9.39861239 2.21202468
4.94928662 6.14782611 3.72196050
2.54594321 6.32626540 0.15590341
3.33214202 8.58180780 5.63320656
4.36542576 6.90962887 1.58613617
5.32015836 8.48052711 4.36146027
2.35976452 10.82463605 5.86374780
2.14045793 4.60903261 9.42571653
4.56193646 10.20369835 7.05421486
4.13296486 4.12831130 8.17600586
3.06884173 6.42838217 6.73362009
2.82769969 8.45687948 9.98476862
5.13043901 6.44699546 7.89945221
4.82193142 8.62683984 8.81353098
4.95791367 13.52884792 6.79532821
4.88734924 13.67049578 6.10751983
3.43853351 11.44919391 7.13162638
--------------------------------------------------------------------------------------------------------
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 254503. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. 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 1362
Maximum index for augmentation-charges 1467 (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) : 0.5996033E+03 (-0.3891782E+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 = 9037.54529238
-Hartree energ DENC = -12318.59519939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07593522
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00999411
eigenvalues EBANDS = -196.71889880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.60333306 eV
energy without entropy = 599.61332718 energy(sigma->0) = 599.60666443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6880472E+03 (-0.6536083E+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 = 9037.54529238
-Hartree energ DENC = -12318.59519939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07593522
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00326845
eigenvalues EBANDS = -884.77284667
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.44388915 eV
energy without entropy = -88.44062070 energy(sigma->0) = -88.44279966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7352026E+02 (-0.7173901E+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 = 9037.54529238
-Hartree energ DENC = -12318.59519939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07593522
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01805413
eigenvalues EBANDS = -958.27831672
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.96414488 eV
energy without entropy = -161.94609075 energy(sigma->0) = -161.95812683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3071391E+01 (-0.3051710E+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 = 9037.54529238
-Hartree energ DENC = -12318.59519939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07593522
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01925293
eigenvalues EBANDS = -961.34850894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.03553589 eV
energy without entropy = -165.01628297 energy(sigma->0) = -165.02911825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.1545569E+00 (-0.1544688E+00)
number of electron 136.0000046 magnetization 30.3223724
augmentation part -6.9908659 magnetization 26.9183685
Broyden mixing:
rms(total) = 0.25244E+01 rms(broyden)= 0.25242E+01
rms(prec ) = 0.26576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12318.59519939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07593522
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01930484
eigenvalues EBANDS = -961.50301397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.19009283 eV
energy without entropy = -165.17078799 energy(sigma->0) = -165.18365788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.2178836E+04 (-0.2008909E+04)
number of electron 136.0000021 magnetization 30.1367296
augmentation part -6.9116591 magnetization 27.1625389
Broyden mixing:
rms(total) = 0.81952E+01 rms(broyden)= 0.81358E+01
rms(prec ) = 0.83769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0335
0.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12423.40783570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.06146999
PAW double counting = 6197.35379355 -5638.03922185
entropy T*S EENTRO = -0.02136908
eigenvalues EBANDS = -3051.48262912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2344.02565211 eV
energy without entropy = -2344.00428303 energy(sigma->0) = -2344.01852908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.5598168E+03 (-0.3130048E+04)
number of electron 136.0000033 magnetization 29.9332231
augmentation part -7.0984273 magnetization 29.4753224
Broyden mixing:
rms(total) = 0.81970E+01 rms(broyden)= 0.79272E+01
rms(prec ) = 0.82079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0357
0.0357 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12421.89175275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.37622345
PAW double counting = 6414.16415341 -5854.68493259
entropy T*S EENTRO = -0.00925370
eigenvalues EBANDS = -3617.67754216
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2903.84247117 eV
energy without entropy = -2903.83321747 energy(sigma->0) = -2903.83938660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) : 0.2765431E+04 (-0.5891867E+03)
number of electron 136.0000037 magnetization 25.6403470
augmentation part -7.0840396 magnetization 22.8458857
Broyden mixing:
rms(total) = 0.22423E+01 rms(broyden)= 0.16970E+01
rms(prec ) = 0.17534E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3120
0.8368 0.0496 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12421.67916713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.29596724
PAW double counting = 6512.20957075 -5952.07282817
entropy T*S EENTRO = -0.02227669
eigenvalues EBANDS = -857.18437606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.41196446 eV
energy without entropy = -138.38968777 energy(sigma->0) = -138.40453889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.5951512E+01 (-0.6005959E+01)
number of electron 136.0000038 magnetization 21.1893060
augmentation part -7.0663711 magnetization 18.3215798
Broyden mixing:
rms(total) = 0.12760E+01 rms(broyden)= 0.12420E+01
rms(prec ) = 0.12670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
1.4263 0.5772 0.0501 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12467.89618288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.14224785
PAW double counting = 9065.28703568 -8505.50828969
entropy T*S EENTRO = -0.01934864
eigenvalues EBANDS = -804.81449906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.46045236 eV
energy without entropy = -132.44110372 energy(sigma->0) = -132.45400281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4920540E+01 (-0.1155852E+01)
number of electron 136.0000039 magnetization 16.5637527
augmentation part -7.0056608 magnetization 13.7493206
Broyden mixing:
rms(total) = 0.80028E+00 rms(broyden)= 0.79801E+00
rms(prec ) = 0.81350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
1.8868 0.0501 0.0501 0.8083 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12510.24941269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.39686570
PAW double counting = 11393.32232904 -10835.45519577
entropy T*S EENTRO = -0.01696122
eigenvalues EBANDS = -764.21796591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.38099218 eV
energy without entropy = -137.36403095 energy(sigma->0) = -137.37533843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.8902528E+01 (-0.2619729E+01)
number of electron 136.0000038 magnetization 13.8053223
augmentation part -6.9647338 magnetization 11.5602356
Broyden mixing:
rms(total) = 0.68658E+00 rms(broyden)= 0.68647E+00
rms(prec ) = 0.69415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.2791 0.0501 0.0501 0.9044 0.7021 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12543.29646424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.23946437
PAW double counting = 12915.54212258 -12357.50412663
entropy T*S EENTRO = -0.02236478
eigenvalues EBANDS = -737.39630254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.28351991 eV
energy without entropy = -146.26115513 energy(sigma->0) = -146.27606498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.5559658E+01 (-0.2559093E+00)
number of electron 136.0000038 magnetization 10.3312168
augmentation part -6.9558598 magnetization 8.6038808
Broyden mixing:
rms(total) = 0.52442E+00 rms(broyden)= 0.52440E+00
rms(prec ) = 0.53348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
2.6514 1.1431 0.0501 0.0501 0.7339 0.7339 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12557.82566198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.12723324
PAW double counting = 13417.55996770 -12860.21114227
entropy T*S EENTRO = -0.02319199
eigenvalues EBANDS = -725.84899662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.84317832 eV
energy without entropy = -151.81998633 energy(sigma->0) = -151.83544765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4657261E+01 (-0.2896670E+00)
number of electron 136.0000038 magnetization 5.5809150
augmentation part -6.9404154 magnetization 4.6699952
Broyden mixing:
rms(total) = 0.38675E+00 rms(broyden)= 0.38674E+00
rms(prec ) = 0.39501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
3.1110 1.5826 0.0501 0.0501 0.7545 0.7545 0.6962 0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12566.56523164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.38518459
PAW double counting = 13388.16826600 -12830.24678718
entropy T*S EENTRO = -0.00062028
eigenvalues EBANDS = -719.10396206
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.50043968 eV
energy without entropy = -156.49981939 energy(sigma->0) = -156.50023292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.6452522E+01 (-0.7216709E+00)
number of electron 136.0000038 magnetization 2.5162949
augmentation part -6.9104681 magnetization 2.3718630
Broyden mixing:
rms(total) = 0.26612E+00 rms(broyden)= 0.26607E+00
rms(prec ) = 0.27625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
4.5832 2.2121 0.0501 0.0501 1.0412 0.7582 0.7582 0.5858 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12570.10480868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.77725344
PAW double counting = 13176.41634373 -12618.57886007
entropy T*S EENTRO = 0.00594326
eigenvalues EBANDS = -717.54740671
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.95296182 eV
energy without entropy = -162.95890509 energy(sigma->0) = -162.95494291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7465295E+01 (-0.5674802E+00)
number of electron 136.0000038 magnetization 1.8996872
augmentation part -6.8987041 magnetization 1.9413793
Broyden mixing:
rms(total) = 0.23163E+00 rms(broyden)= 0.23161E+00
rms(prec ) = 0.24809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
5.0429 2.3617 0.0501 0.0501 1.1118 1.0201 0.7181 0.7181 0.5566 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12566.36116781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.85551124
PAW double counting = 12959.02653263 -12400.96125085
entropy T*S EENTRO = 0.03065161
eigenvalues EBANDS = -725.93059165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.41825724 eV
energy without entropy = -170.44890885 energy(sigma->0) = -170.42847444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.2968313E+01 (-0.3918335E+00)
number of electron 136.0000037 magnetization 1.4049647
augmentation part -6.9042388 magnetization 1.3977548
Broyden mixing:
rms(total) = 0.23653E+00 rms(broyden)= 0.23648E+00
rms(prec ) = 0.25305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
5.5048 2.3707 1.1786 1.1786 0.0501 0.0501 0.7064 0.7064 0.6437 0.6437
0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12558.19686821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.28331070
PAW double counting = 12829.14742189 -12270.39701874
entropy T*S EENTRO = 0.03215540
eigenvalues EBANDS = -736.32203013
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.38657041 eV
energy without entropy = -173.41872581 energy(sigma->0) = -173.39728888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.4565458E+01 (-0.2406776E+01)
number of electron 136.0000037 magnetization 1.3805799
augmentation part -6.9156918 magnetization 1.3628374
Broyden mixing:
rms(total) = 0.27844E+00 rms(broyden)= 0.27826E+00
rms(prec ) = 0.29275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
5.5711 2.1979 1.4416 1.4416 0.0501 0.0501 0.6868 0.6868 0.6979 0.6979
0.5358 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12552.72698901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91138278
PAW double counting = 12786.73202288 -12228.58339671
entropy T*S EENTRO = 0.02788328
eigenvalues EBANDS = -735.99233035
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.82111262 eV
energy without entropy = -168.84899590 energy(sigma->0) = -168.83040704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.2415574E+01 (-0.1201253E+03)
number of electron 136.0000037 magnetization 1.3763514
augmentation part -6.9610982 magnetization 0.1155970
Broyden mixing:
rms(total) = 0.74702E+00 rms(broyden)= 0.74683E+00
rms(prec ) = 0.85630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
5.5841 2.2221 1.4295 1.4295 0.0501 0.0501 0.6889 0.6889 0.6989 0.6989
0.5387 0.3189 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12546.87693862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.33693614
PAW double counting = 12829.38748410 -12271.36004018
entropy T*S EENTRO = -0.03023296
eigenvalues EBANDS = -738.82195464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.40553837 eV
energy without entropy = -166.37530541 energy(sigma->0) = -166.39546072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.5651136E+01 (-0.3682433E+00)
number of electron 136.0000037 magnetization 0.9669684
augmentation part -6.9082926 magnetization 0.9415593
Broyden mixing:
rms(total) = 0.38216E+00 rms(broyden)= 0.38181E+00
rms(prec ) = 0.39616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
6.2529 2.5913 1.4109 1.4109 0.0501 0.0501 0.7166 0.7166 0.6538 0.6538
0.6202 0.3060 0.3060 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12547.33473655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.34311781
PAW double counting = 12837.15504257 -12278.86848912
entropy T*S EENTRO = 0.02712786
eigenvalues EBANDS = -744.32558102
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.05667399 eV
energy without entropy = -172.08380186 energy(sigma->0) = -172.06571661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.7301786E+01 (-0.1204651E+01)
number of electron 136.0000037 magnetization 0.8624829
augmentation part -6.8999885 magnetization 0.8347831
Broyden mixing:
rms(total) = 0.58779E+00 rms(broyden)= 0.58741E+00
rms(prec ) = 0.60374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
6.3285 2.7103 1.4248 1.4248 0.7268 0.7268 0.6744 0.5952 0.5952 0.5393
0.0501 0.0501 0.2260 0.2260 0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12541.20396337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.79186631
PAW double counting = 12730.33058284 -12172.21439612
entropy T*S EENTRO = 0.02669037
eigenvalues EBANDS = -757.13858749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.35846001 eV
energy without entropy = -179.38515038 energy(sigma->0) = -179.36735680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.7294235E+01 (-0.1615576E+01)
number of electron 136.0000013 magnetization 0.8610831
augmentation part -6.8772271 magnetization 1.5714536
Broyden mixing:
rms(total) = 0.17820E+01 rms(broyden)= 0.17652E+01
rms(prec ) = 0.18477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
6.3239 2.7146 1.4257 1.4257 0.7227 0.7227 0.6774 0.5982 0.5982 0.5404
0.0501 0.0501 0.2239 0.2239 0.0031 0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12539.50077726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.89347817
PAW double counting = 12681.56358936 -12123.50686114
entropy T*S EENTRO = -0.01270894
eigenvalues EBANDS = -765.93553876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.65269483 eV
energy without entropy = -186.63998589 energy(sigma->0) = -186.64845852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1371105E+02 (-0.4236827E+02)
number of electron 136.0000038 magnetization 0.6428018
augmentation part -6.9085822 magnetization 0.6251149
Broyden mixing:
rms(total) = 0.31337E+00 rms(broyden)= 0.24837E+00
rms(prec ) = 0.25600E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
6.5988 2.6957 1.4308 1.4308 0.0501 0.0501 0.6539 0.6539 0.7683 0.6953
0.5390 0.5390 0.5177 0.2510 0.2510 0.0030 0.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12539.54394648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.57498113
PAW double counting = 12682.85657385 -12124.77536772
entropy T*S EENTRO = 0.02665534
eigenvalues EBANDS = -752.56365473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.94164079 eV
energy without entropy = -172.96829613 energy(sigma->0) = -172.95052591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.4220273E+01 (-0.5489473E+00)
number of electron 136.0000037 magnetization 0.4569456
augmentation part -6.9039924 magnetization 0.4378204
Broyden mixing:
rms(total) = 0.39340E+00 rms(broyden)= 0.39119E+00
rms(prec ) = 0.40475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
6.8618 2.6378 1.3790 1.3790 0.8995 0.8995 0.6699 0.6699 0.0501 0.0501
0.6674 0.6674 0.5778 0.4691 0.2282 0.2282 0.0326 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12537.62371540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99696632
PAW double counting = 12708.58295711 -12150.22798615
entropy T*S EENTRO = 0.02659610
eigenvalues EBANDS = -758.55587882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.16191340 eV
energy without entropy = -177.18850951 energy(sigma->0) = -177.17077877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.9659426E+02 (-0.7372427E+02)
number of electron 136.0000052 magnetization 0.4539600
augmentation part -6.9096798 magnetization 1.1669400
Broyden mixing:
rms(total) = 0.58071E+01 rms(broyden)= 0.56910E+01
rms(prec ) = 0.59611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
6.8716 2.6189 1.3932 1.3932 0.9007 0.9007 0.6688 0.6688 0.6768 0.6768
0.5631 0.4594 0.0501 0.0501 0.2286 0.2286 0.0326 0.0033 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12534.87267442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.17032365
PAW double counting = 12693.06186242 -12134.84911870
entropy T*S EENTRO = -0.00641557
eigenvalues EBANDS = -857.55258475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -273.75617460 eV
energy without entropy = -273.74975902 energy(sigma->0) = -273.75403607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.1081850E+03 (-0.3287582E+03)
number of electron 136.0000037 magnetization 0.6537423
augmentation part -6.8913636 magnetization -0.1770813
Broyden mixing:
rms(total) = 0.95974E+00 rms(broyden)= 0.26930E+00
rms(prec ) = 0.27773E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
6.8711 2.5944 1.4265 1.4265 0.9052 0.9052 0.6719 0.6719 0.6626 0.6626
0.5458 0.4634 0.0501 0.0501 0.2279 0.2279 0.0326 0.0326 0.0020 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12535.12736945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.90860967
PAW double counting = 12695.73357302 -12137.48616645
entropy T*S EENTRO = -0.02503571
eigenvalues EBANDS = -752.39068768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.57121587 eV
energy without entropy = -165.54618016 energy(sigma->0) = -165.56287063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.5474660E+01 (-0.2231358E+01)
number of electron 136.0000038 magnetization 0.4226187
augmentation part -6.9129457 magnetization 0.4035441
Broyden mixing:
rms(total) = 0.23854E+00 rms(broyden)= 0.15798E+00
rms(prec ) = 0.16337E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
6.8851 2.2528 1.9866 1.1230 1.1230 0.8370 0.7098 0.7098 0.6628 0.6628
0.5576 0.4287 0.4287 0.0501 0.0501 0.2690 0.2275 0.2275 0.0326 0.0019
0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12534.21763266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.94923381
PAW double counting = 12756.17331966 -12198.02645113
entropy T*S EENTRO = 0.02633826
eigenvalues EBANDS = -755.68529611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.04587572 eV
energy without entropy = -171.07221398 energy(sigma->0) = -171.05465514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.3614393E+01 (-0.7559610E+00)
number of electron 136.0000037 magnetization 0.3725116
augmentation part -6.9140301 magnetization 0.3608348
Broyden mixing:
rms(total) = 0.19523E+00 rms(broyden)= 0.19090E+00
rms(prec ) = 0.19849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9469
6.8566 2.5991 2.5991 1.1789 1.1789 0.7557 0.7557 0.7482 0.7482 0.5633
0.5633 0.5312 0.5312 0.0501 0.0501 0.3706 0.2640 0.2248 0.2248 0.0326
0.0019 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12528.91739291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.33770468
PAW double counting = 12817.35469879 -12258.94445150
entropy T*S EENTRO = 0.02630191
eigenvalues EBANDS = -764.47480080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.66026912 eV
energy without entropy = -174.68657103 energy(sigma->0) = -174.66903642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.7043264E+00 (-0.6720677E-01)
number of electron 136.0000038 magnetization 0.3216557
augmentation part -6.9174696 magnetization 0.3137767
Broyden mixing:
rms(total) = 0.17290E+00 rms(broyden)= 0.17265E+00
rms(prec ) = 0.17728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
6.8446 2.6406 2.6406 1.2864 1.2864 0.8538 0.7555 0.7555 0.6638 0.6638
0.6848 0.5699 0.4418 0.4418 0.4527 0.0501 0.0501 0.2257 0.2257 0.2351
0.0326 0.0019 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9037.54529238
-Hartree energ DENC = -12526.67689656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.44574549
PAW double counting = 12787.55345348 -12229.38854701
entropy T*S EENTRO = 0.02629712
eigenvalues EBANDS = -765.65758438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.95594276 eV
energy without entropy = -173.98223989 energy(sigma->0) = -173.96470847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
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| 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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