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 10:38:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.094 0.283 0.333- 18 2.29 2 2.34 7 2.35 8 2.64
5 0.818 0.333 0.027- 23 2.34 14 2.34 7 2.35 10 2.38
6 0.958 0.422 0.519- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.61
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.37 18 2.62 4 2.64
9 0.833 0.545 0.521- 11 2.36 27 2.37 6 2.61
10 0.772 0.244 0.883- 5 2.38 28 2.38 12 2.40 31 2.46
11 0.062 0.511 0.653- 16 2.36 9 2.36 6 2.41 25 2.42
12 0.015 0.205 0.762- 26 2.35 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 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.365 0.291 0.421- 4 2.29 29 2.33 20 2.35 8 2.62
19 0.689 0.483 0.208- 17 2.30 1 2.31 24 2.34
20 0.644 0.313 0.341- 23 2.34 18 2.35 24 2.42 2 2.43
21 0.327 0.318 0.011- 7 2.34 26 2.34 23 2.37 30 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 29 2.45 27 2.46 25 2.51
23 0.563 0.347 0.142- 5 2.34 20 2.34 21 2.37 17 2.50
24 0.693 0.429 0.401- 19 2.34 22 2.38 6 2.40 20 2.42
25 0.317 0.556 0.549- 35 1.77 11 2.42 22 2.51 27 2.55
26 0.275 0.231 0.866- 21 2.34 12 2.35 28 2.41 15 2.51
27 0.599 0.517 0.654- 35 1.67 32 2.36 9 2.37 22 2.46 25 2.55
28 0.538 0.209 0.752- 10 2.38 26 2.41 31 2.53
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.427 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.437 0.814- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.654 0.701 0.624- 34 0.72
34 0.662 0.712 0.561- 33 0.72
35 0.454 0.580 0.673- 27 1.67 25 1.77
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)
0.930042510 0.527922140 0.108073050
0.851544370 0.232973300 0.428205600
0.135729380 0.447953010 0.196123180
0.094276100 0.282851820 0.333497290
0.817867940 0.333189630 0.026560370
0.957687180 0.421567490 0.518647900
0.081914260 0.333337920 0.137166260
0.198970130 0.406943480 0.390407250
0.832597300 0.545236780 0.520560580
0.771615370 0.243896790 0.882582030
0.061865930 0.510932750 0.652530160
0.014984760 0.205382630 0.762230450
0.901928210 0.310456050 0.593168840
0.864241020 0.443999770 0.954912670
0.138479550 0.323309810 0.736929710
0.098265860 0.434741500 0.818720720
0.421629900 0.461390580 0.121884270
0.364623980 0.291456180 0.421206210
0.689459570 0.483479720 0.208326490
0.643669820 0.312589700 0.340902100
0.326580690 0.317709450 0.010825930
0.434329370 0.437833800 0.520704780
0.562534940 0.347001710 0.142296500
0.693268510 0.429416010 0.400762550
0.317196650 0.555801760 0.549403780
0.275261100 0.231462700 0.865899460
0.598659870 0.516807140 0.653536450
0.538172700 0.209295040 0.751548430
0.397461830 0.328026950 0.623963190
0.368384850 0.426830220 0.919857090
0.670323790 0.326308360 0.728038650
0.630945310 0.436648220 0.814183760
0.654272200 0.700616270 0.624029800
0.662313220 0.711793670 0.561152920
0.454362040 0.579509780 0.673053790
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= 104
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 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 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)
0.93004251 0.52792214 0.10807305
0.85154437 0.23297330 0.42820560
0.13572938 0.44795301 0.19612318
0.09427610 0.28285182 0.33349729
0.81786794 0.33318963 0.02656037
0.95768718 0.42156749 0.51864790
0.08191426 0.33333792 0.13716626
0.19897013 0.40694348 0.39040725
0.83259730 0.54523678 0.52056058
0.77161537 0.24389679 0.88258203
0.06186593 0.51093275 0.65253016
0.01498476 0.20538263 0.76223045
0.90192821 0.31045605 0.59316884
0.86424102 0.44399977 0.95491267
0.13847955 0.32330981 0.73692971
0.09826586 0.43474150 0.81872072
0.42162990 0.46139058 0.12188427
0.36462398 0.29145618 0.42120621
0.68945957 0.48347972 0.20832649
0.64366982 0.31258970 0.34090210
0.32658069 0.31770945 0.01082593
0.43432937 0.43783380 0.52070478
0.56253494 0.34700171 0.14229650
0.69326851 0.42941601 0.40076255
0.31719665 0.55580176 0.54940378
0.27526110 0.23146270 0.86589946
0.59865987 0.51680714 0.65353645
0.53817270 0.20929504 0.75154843
0.39746183 0.32802695 0.62396319
0.36838485 0.42683022 0.91985709
0.67032379 0.32630836 0.72803865
0.63094531 0.43664822 0.81418376
0.65427220 0.70061627 0.62402980
0.66231322 0.71179367 0.56115292
0.45436204 0.57950978 0.67305379
position of ions in cartesian coordinates (Angst):
7.12700876 10.38058583 1.17121574
6.52546966 4.58097730 4.64057542
1.04010781 8.80814483 2.12543789
0.72244718 5.56174362 3.61419684
6.26740381 6.55154101 0.28784164
7.33885263 8.28932371 5.62072214
0.62771717 6.55445685 1.48650642
1.52472800 8.00177034 4.23094487
6.38027637 10.72104533 5.64145035
5.91296574 4.79576697 9.56477093
0.47408481 10.04652176 7.07163900
0.11482971 4.03845919 8.26048957
6.91156607 6.10452836 6.42832494
6.62276536 8.73041188 10.34863688
1.06118264 6.35727313 7.98629887
0.75302111 8.54836559 8.87268931
3.23099209 9.07236911 1.32089152
2.79415002 5.73093201 4.56472121
5.28339763 9.50671008 2.25768834
4.93250620 6.14648253 3.69444469
2.50262049 6.24715269 0.11732342
3.32830940 8.60916979 5.64301308
4.31076150 6.82312932 1.54210417
5.31258592 8.44364995 4.34316795
2.43070965 10.92878559 5.95403161
2.10935334 4.55127422 9.38397758
4.58759045 10.16203047 7.08254443
4.12407122 4.11538930 8.14472574
3.04578975 6.45002672 6.76205132
2.82296994 8.39280530 9.96873045
5.13675824 6.41623391 7.88994414
4.83499701 8.58585761 8.82352109
5.01375330 13.77628778 6.76277319
5.07537244 13.99607011 6.08136009
3.48182175 11.39495876 7.29405892
--------------------------------------------------------------------------------------------------------
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 655268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 1357
Maximum index for augmentation-charges 4140 (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 : 1664
total energy-change (2. order) : 0.6090744E+03 (-0.3898961E+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 = 8986.82727194
-Hartree energ DENC = -12268.11912819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17551139
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00195379
eigenvalues EBANDS = -186.91821191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.07444245 eV
energy without entropy = 609.07248866 energy(sigma->0) = 609.07379119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6961190E+03 (-0.6608701E+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 = 8986.82727194
-Hartree energ DENC = -12268.11912819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17551139
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02432290
eigenvalues EBANDS = -883.01088736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.04450968 eV
energy without entropy = -87.02018679 energy(sigma->0) = -87.03640205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7522035E+02 (-0.7347380E+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 = 8986.82727194
-Hartree energ DENC = -12268.11912819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17551139
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02462448
eigenvalues EBANDS = -958.23093631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.26486021 eV
energy without entropy = -162.24023573 energy(sigma->0) = -162.25665205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3036200E+01 (-0.3015368E+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 = 8986.82727194
-Hartree energ DENC = -12268.11912819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17551139
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02564272
eigenvalues EBANDS = -961.26611822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.30106036 eV
energy without entropy = -165.27541764 energy(sigma->0) = -165.29251279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1409383E+00 (-0.1408597E+00)
number of electron 135.9999998 magnetization 30.2890941
augmentation part -6.9883983 magnetization 27.1194279
Broyden mixing:
rms(total) = 0.25342E+01 rms(broyden)= 0.25340E+01
rms(prec ) = 0.26721E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12268.11912819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.17551139
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02573139
eigenvalues EBANDS = -961.40696788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.44199869 eV
energy without entropy = -165.41626730 energy(sigma->0) = -165.43342156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.8286391E+04 (-0.7839097E+04)
number of electron 136.0000040 magnetization 30.1935904
augmentation part -6.6401487 magnetization 27.2984181
Broyden mixing:
rms(total) = 0.12260E+02 rms(broyden)= 0.12163E+02
rms(prec ) = 0.12720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0138
0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12376.22919483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.94146438
PAW double counting = 6195.51221455 -5636.36998001
entropy T*S EENTRO = -0.01329236
eigenvalues EBANDS = -9155.70629233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8451.83294972 eV
energy without entropy = -8451.81965736 energy(sigma->0) = -8451.82851893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.5824544E+04 (-0.3057187E+04)
number of electron 136.0000040 magnetization 29.9538917
augmentation part -6.9302881 magnetization 23.4282246
Broyden mixing:
rms(total) = 0.68988E+01 rms(broyden)= 0.66601E+01
rms(prec ) = 0.69252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0460
0.0687 0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12373.23830730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.49019948
PAW double counting = 6341.05989231 -5779.91826275
entropy T*S EENTRO = 0.02433094
eigenvalues EBANDS = -3344.64112793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2627.28861457 eV
energy without entropy = -2627.31294551 energy(sigma->0) = -2627.29672488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.2492721E+04 (-0.3750998E+03)
number of electron 135.9999998 magnetization 24.7206968
augmentation part -7.0514174 magnetization 22.2684149
Broyden mixing:
rms(total) = 0.20720E+01 rms(broyden)= 0.17730E+01
rms(prec ) = 0.18121E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
1.0443 0.0265 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12372.14084618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.62096329
PAW double counting = 6636.49095082 -6077.02196139
entropy T*S EENTRO = -0.01976447
eigenvalues EBANDS = -846.16987603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56740090 eV
energy without entropy = -134.54763643 energy(sigma->0) = -134.56081274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.4015906E+01 (-0.4504454E+01)
number of electron 135.9999996 magnetization 19.8770664
augmentation part -7.0513128 magnetization 17.7607621
Broyden mixing:
rms(total) = 0.12536E+01 rms(broyden)= 0.12347E+01
rms(prec ) = 0.12608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
1.5517 0.7654 0.0265 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12426.60298461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.48042666
PAW double counting = 10465.53521694 -9906.03801366
entropy T*S EENTRO = -0.02573016
eigenvalues EBANDS = -798.88642866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.58330718 eV
energy without entropy = -138.55757702 energy(sigma->0) = -138.57473046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1339090E+01 (-0.3533011E+01)
number of electron 135.9999996 magnetization 16.9305014
augmentation part -6.9922178 magnetization 14.8863916
Broyden mixing:
rms(total) = 0.10015E+01 rms(broyden)= 0.10005E+01
rms(prec ) = 0.10102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.7594 0.9181 0.0265 0.0657 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12474.62378068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.09459898
PAW double counting = 12541.81524227 -11983.60457385
entropy T*S EENTRO = -0.02948479
eigenvalues EBANDS = -749.62208103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.24421742 eV
energy without entropy = -137.21473264 energy(sigma->0) = -137.23438916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1130909E+04 (-0.9147608E+03)
number of electron 136.0000021 magnetization 16.9360409
augmentation part -6.8528887 magnetization 16.7147471
Broyden mixing:
rms(total) = 0.74439E+01 rms(broyden)= 0.73782E+01
rms(prec ) = 0.76181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.7567 0.9110 0.5961 0.0657 0.0265 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12497.14809033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.58420313
PAW double counting = 12999.33300937 -12445.15753773
entropy T*S EENTRO = -0.01385416
eigenvalues EBANDS = -1853.49720350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1268.15281985 eV
energy without entropy = -1268.13896569 energy(sigma->0) = -1268.14820180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1137433E+04 (-0.3943407E+03)
number of electron 135.9999998 magnetization 14.3104120
augmentation part -6.9288497 magnetization 12.8085847
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.89218E+00
rms(prec ) = 0.89825E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5742
1.9272 1.0086 0.5398 0.4324 0.0657 0.0265 0.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12497.26642045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.35097456
PAW double counting = 12983.29756499 -12424.71887077
entropy T*S EENTRO = -0.01756092
eigenvalues EBANDS = -724.57902055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.72022262 eV
energy without entropy = -130.70266170 energy(sigma->0) = -130.71436898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.7871011E+01 (-0.3716491E+01)
number of electron 136.0000000 magnetization 13.2974344
augmentation part -7.0082606 magnetization 10.8057012
Broyden mixing:
rms(total) = 0.72819E+00 rms(broyden)= 0.71269E+00
rms(prec ) = 0.79129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
2.1043 0.8599 0.8599 0.4658 0.4658 0.0657 0.0265 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12510.81502934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.68028238
PAW double counting = 13846.24415933 -13287.61966432
entropy T*S EENTRO = 0.01001653
eigenvalues EBANDS = -713.64549263
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.59123316 eV
energy without entropy = -138.60124970 energy(sigma->0) = -138.59457201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.8345274E+01 (-0.2965561E+01)
number of electron 135.9999997 magnetization 10.8875979
augmentation part -6.9510632 magnetization 10.0771030
Broyden mixing:
rms(total) = 0.69633E+00 rms(broyden)= 0.69509E+00
rms(prec ) = 0.70408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.5324 0.8845 0.8845 0.6194 0.3995 0.3995 0.0657 0.0265 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12520.75352984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.76556625
PAW double counting = 14020.39077878 -13462.60229409
entropy T*S EENTRO = 0.00173329
eigenvalues EBANDS = -708.12268882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.93650730 eV
energy without entropy = -146.93824059 energy(sigma->0) = -146.93708507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3321974E+01 (-0.2674008E+00)
number of electron 135.9999997 magnetization 6.1847434
augmentation part -6.9340619 magnetization 5.7284403
Broyden mixing:
rms(total) = 0.63212E+00 rms(broyden)= 0.63205E+00
rms(prec ) = 0.64019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
2.7917 1.3117 0.8110 0.8110 0.6993 0.4231 0.4231 0.0657 0.0265 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12525.64043956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.75327865
PAW double counting = 13995.05945204 -13437.13359040
entropy T*S EENTRO = 0.00428081
eigenvalues EBANDS = -704.70996524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.25848136 eV
energy without entropy = -150.26276217 energy(sigma->0) = -150.25990829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1344722E+02 (-0.1365010E+01)
number of electron 135.9999996 magnetization 4.1526228
augmentation part -6.9035389 magnetization 4.2078073
Broyden mixing:
rms(total) = 0.60091E+00 rms(broyden)= 0.60084E+00
rms(prec ) = 0.61977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
3.2963 1.8620 0.8935 0.8935 0.6894 0.5600 0.4154 0.4154 0.0265 0.0657
0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12530.64034778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.37173926
PAW double counting = 13600.12211038 -13042.15026734
entropy T*S EENTRO = 0.01658377
eigenvalues EBANDS = -707.59710049
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.70570108 eV
energy without entropy = -163.72228486 energy(sigma->0) = -163.71122901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2804827E+01 (-0.3152137E+02)
number of electron 135.9999999 magnetization 2.7829276
augmentation part -6.9294745 magnetization 2.8786142
Broyden mixing:
rms(total) = 0.73872E+00 rms(broyden)= 0.73844E+00
rms(prec ) = 0.78113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
3.7864 2.2326 0.9940 0.9940 0.6654 0.6654 0.4162 0.4162 0.0265 0.0657
0.1527 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12531.67377689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.34582927
PAW double counting = 13386.39762513 -12837.84013690
entropy T*S EENTRO = 0.02704703
eigenvalues EBANDS = -692.38086250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.90087376 eV
energy without entropy = -160.92792078 energy(sigma->0) = -160.90988943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5631479E+01 (-0.8240347E+01)
number of electron 135.9999998 magnetization 1.9712527
augmentation part -6.9158948 magnetization 1.9997595
Broyden mixing:
rms(total) = 0.46747E+00 rms(broyden)= 0.46733E+00
rms(prec ) = 0.48742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
5.2218 2.5822 1.0036 1.0036 0.6251 0.6251 0.5702 0.4208 0.4208 0.0265
0.0657 0.0189 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12526.25020315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.46153187
PAW double counting = 13093.53029459 -12535.82026960
entropy T*S EENTRO = 0.02590900
eigenvalues EBANDS = -710.47161126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.53235266 eV
energy without entropy = -166.55826166 energy(sigma->0) = -166.54098899
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----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1134395E+02 (-0.4969436E+01)
number of electron 135.9999995 magnetization 1.9740671
augmentation part -6.8888955 magnetization 1.9239089
Broyden mixing:
rms(total) = 0.97527E+00 rms(broyden)= 0.97410E+00
rms(prec ) = 0.10223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
5.2529 2.5639 0.9915 0.9915 0.6302 0.6302 0.5686 0.4202 0.4202 0.0657
0.0265 0.1507 0.0189 0.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8986.82727194
-Hartree energ DENC = -12518.28913286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.71519014
PAW double counting = 12800.76728005 -12242.42810779
entropy T*S EENTRO = 0.02453738
eigenvalues EBANDS = -729.15074553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.87629925 eV
energy without entropy = -177.90083663 energy(sigma->0) = -177.88447838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
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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 = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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