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 07:28:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.930 0.527 0.107- 19 2.31 14 2.39 3 2.42
2 0.850 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.093 0.283 0.334- 18 2.28 2 2.34 7 2.35 8 2.64
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.37 18 2.64 4 2.64
9 0.832 0.545 0.523- 27 2.36 11 2.36 6 2.62
10 0.772 0.243 0.882- 5 2.38 28 2.38 12 2.40 31 2.46
11 0.063 0.510 0.653- 16 2.35 9 2.36 6 2.42 25 2.42
12 0.014 0.205 0.760- 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 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.35 11 2.35 15 2.38
17 0.422 0.461 0.122- 19 2.29 30 2.33 3 2.35 23 2.51
18 0.363 0.290 0.421- 4 2.28 29 2.32 20 2.34 8 2.64
19 0.690 0.483 0.208- 17 2.29 1 2.31 24 2.34
20 0.642 0.312 0.341- 23 2.34 18 2.34 2 2.42 24 2.42
21 0.326 0.317 0.011- 7 2.34 26 2.35 23 2.37 30 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 29 2.45 27 2.47 25 2.49
23 0.562 0.346 0.142- 20 2.34 5 2.34 21 2.37 17 2.51
24 0.693 0.430 0.401- 19 2.34 22 2.38 6 2.40 20 2.42
25 0.318 0.556 0.551- 35 1.74 11 2.42 22 2.49 27 2.55
26 0.274 0.231 0.865- 12 2.35 21 2.35 28 2.40 15 2.51
27 0.599 0.517 0.656- 35 1.68 32 2.36 9 2.36 22 2.47 25 2.55
28 0.538 0.209 0.752- 10 2.38 26 2.40 31 2.52
29 0.396 0.329 0.623- 18 2.32 15 2.33 31 2.37 22 2.45
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.669 0.326 0.727- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.52
32 0.630 0.436 0.815- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.653 0.705 0.626-
34 0.674 0.719 0.557-
35 0.455 0.580 0.672- 27 1.68 25 1.74
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)
0.929712090 0.527402580 0.107378310
0.850060910 0.233010570 0.427808460
0.136272410 0.447872310 0.195833980
0.092910800 0.283002770 0.333897240
0.818017090 0.332253320 0.026729100
0.956931340 0.421161980 0.518355090
0.081810600 0.333104470 0.137271900
0.198811460 0.406787780 0.390299410
0.832049790 0.545022900 0.523004940
0.771780670 0.243355360 0.881941660
0.062648570 0.510069350 0.652922680
0.014113410 0.205302560 0.760334430
0.901877510 0.309968250 0.593228630
0.863536100 0.443068590 0.955387300
0.138599610 0.323235110 0.736821950
0.098010220 0.434344010 0.819156550
0.422211450 0.461200970 0.121854110
0.363464760 0.290359360 0.421383570
0.690047100 0.482780280 0.208112280
0.641878960 0.312383160 0.341047280
0.326206340 0.316727680 0.010948380
0.433635700 0.438472470 0.520672960
0.562304690 0.346296720 0.142140120
0.692633060 0.429517430 0.401137580
0.318342390 0.555613360 0.550933720
0.273943060 0.231078090 0.864745940
0.599323330 0.516544440 0.656023520
0.538127280 0.208592080 0.752216300
0.396499910 0.328551670 0.622945120
0.367818880 0.425859310 0.920473530
0.668882790 0.325602880 0.727000590
0.630445190 0.435574060 0.814858090
0.653454450 0.704960420 0.626200800
0.674372290 0.719417090 0.556972790
0.454726050 0.580178760 0.671853890
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)
0.92971209 0.52740258 0.10737831
0.85006091 0.23301057 0.42780846
0.13627241 0.44787231 0.19583398
0.09291080 0.28300277 0.33389724
0.81801709 0.33225332 0.02672910
0.95693134 0.42116198 0.51835509
0.08181060 0.33310447 0.13727190
0.19881146 0.40678778 0.39029941
0.83204979 0.54502290 0.52300494
0.77178067 0.24335536 0.88194166
0.06264857 0.51006935 0.65292268
0.01411341 0.20530256 0.76033443
0.90187751 0.30996825 0.59322863
0.86353610 0.44306859 0.95538730
0.13859961 0.32323511 0.73682195
0.09801022 0.43434401 0.81915655
0.42221145 0.46120097 0.12185411
0.36346476 0.29035936 0.42138357
0.69004710 0.48278028 0.20811228
0.64187896 0.31238316 0.34104728
0.32620634 0.31672768 0.01094838
0.43363570 0.43847247 0.52067296
0.56230469 0.34629672 0.14214012
0.69263306 0.42951743 0.40113758
0.31834239 0.55561336 0.55093372
0.27394306 0.23107809 0.86474594
0.59932333 0.51654444 0.65602352
0.53812728 0.20859208 0.75221630
0.39649991 0.32855167 0.62294512
0.36781888 0.42585931 0.92047353
0.66888279 0.32560288 0.72700059
0.63044519 0.43557406 0.81485809
0.65345445 0.70496042 0.62620080
0.67437229 0.71941709 0.55697279
0.45472605 0.58017876 0.67185389
position of ions in cartesian coordinates (Angst):
7.12447672 10.37036967 1.16368666
6.51410176 4.58171014 4.63627151
1.04426911 8.80655802 2.12230376
0.71198475 5.56471177 3.61853120
6.26854676 6.53313026 0.28967021
7.33306055 8.28135013 5.61754888
0.62692281 6.54986650 1.48765127
1.52351210 7.99870880 4.22977618
6.37608075 10.71683978 5.66794052
5.91423245 4.78512078 9.55783107
0.48008226 10.02954464 7.07589284
0.10815247 4.03688477 8.23994190
6.91117755 6.09493670 6.42897290
6.61736349 8.71210199 10.35378057
1.06210267 6.35580429 7.98513105
0.75106212 8.54054970 8.87741251
3.23544856 9.06864079 1.32056467
2.78526680 5.70936513 4.56664331
5.28789993 9.49295692 2.25536689
4.91878266 6.14242131 3.69601805
2.49975180 6.22784804 0.11865044
3.32299373 8.62172802 5.64266824
4.30899707 6.80926704 1.54040944
5.30771640 8.44564418 4.34723225
2.43948957 10.92508106 5.97061197
2.09925306 4.54371159 9.37147659
4.59267461 10.15686498 7.10949745
4.12372316 4.10156693 8.15196362
3.03841846 6.46034434 6.75101823
2.81863286 8.37371420 9.97541097
5.12571571 6.40236199 7.87869441
4.83116454 8.56473630 8.83082898
5.00748680 13.86170723 6.78630088
5.16778230 14.14597018 6.03605894
3.48461119 11.40811298 7.28105529
--------------------------------------------------------------------------------------------------------
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 254500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. 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 1360
Maximum index for augmentation-charges 1473 (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) : 0.5980439E+03 (-0.3890590E+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 = 8965.53540827
-Hartree energ DENC = -12248.08267514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23522774
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00312863
eigenvalues EBANDS = -196.62854936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.04389561 eV
energy without entropy = 598.04702425 energy(sigma->0) = 598.04493849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6876312E+03 (-0.6531735E+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 = 8965.53540827
-Hartree energ DENC = -12248.08267514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23522774
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00218633
eigenvalues EBANDS = -884.26069964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58731236 eV
energy without entropy = -89.58512603 energy(sigma->0) = -89.58658358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7347913E+02 (-0.7171243E+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 = 8965.53540827
-Hartree energ DENC = -12248.08267514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23522774
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02513397
eigenvalues EBANDS = -957.71687781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.06643817 eV
energy without entropy = -163.04130420 energy(sigma->0) = -163.05806018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3006127E+01 (-0.2987257E+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 = 8965.53540827
-Hartree energ DENC = -12248.08267514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23522774
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02719529
eigenvalues EBANDS = -960.72094388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.07256556 eV
energy without entropy = -166.04537027 energy(sigma->0) = -166.06350047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1475925E+00 (-0.1475126E+00)
number of electron 135.9999981 magnetization 30.2927647
augmentation part -6.9912013 magnetization 27.0946671
Broyden mixing:
rms(total) = 0.25371E+01 rms(broyden)= 0.25369E+01
rms(prec ) = 0.26756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12248.08267514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23522774
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02723425
eigenvalues EBANDS = -960.86849741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.22015806 eV
energy without entropy = -166.19292380 energy(sigma->0) = -166.21107997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.4390831E+04 (-0.4202154E+04)
number of electron 135.9999967 magnetization 30.1257521
augmentation part -6.9354480 magnetization 25.6466135
Broyden mixing:
rms(total) = 0.90897E+01 rms(broyden)= 0.89219E+01
rms(prec ) = 0.94358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0244
0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12356.89375967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.11447841
PAW double counting = 6205.61917066 -5646.11348952
entropy T*S EENTRO = -0.01230092
eigenvalues EBANDS = -5259.15947168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4557.05113356 eV
energy without entropy = -4557.03883264 energy(sigma->0) = -4557.04703325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) : 0.1639631E+04 (-0.3255645E+04)
number of electron 136.0000007 magnetization 29.9881852
augmentation part -6.8824047 magnetization 24.0930858
Broyden mixing:
rms(total) = 0.84859E+01 rms(broyden)= 0.83047E+01
rms(prec ) = 0.85644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0437
0.0437 0.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12352.01127219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.82416225
PAW double counting = 6418.84538727 -5858.97825960
entropy T*S EENTRO = 0.01346414
eigenvalues EBANDS = -3633.08857620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2917.42022288 eV
energy without entropy = -2917.43368701 energy(sigma->0) = -2917.42471092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) : 0.2242372E+04 (-0.9273895E+03)
number of electron 135.9999939 magnetization 29.7110239
augmentation part -7.0770119 magnetization 24.8180843
Broyden mixing:
rms(total) = 0.69793E+01 rms(broyden)= 0.67466E+01
rms(prec ) = 0.70331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0636
0.1207 0.0351 0.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12350.85227176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.69586799
PAW double counting = 6644.71216597 -6085.07171261
entropy T*S EENTRO = -0.02688696
eigenvalues EBANDS = -1385.73645561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.04783299 eV
energy without entropy = -675.02094603 energy(sigma->0) = -675.03887067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) : 0.5398806E+03 (-0.4442482E+03)
number of electron 135.9999986 magnetization 24.3974283
augmentation part -7.1482111 magnetization 21.2789521
Broyden mixing:
rms(total) = 0.20235E+01 rms(broyden)= 0.16132E+01
rms(prec ) = 0.17141E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3099
1.0759 0.0629 0.0629 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12349.57512040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.97030899
PAW double counting = 6882.42515556 -6323.03394190
entropy T*S EENTRO = 0.01957475
eigenvalues EBANDS = -848.65575415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.16719916 eV
energy without entropy = -135.18677391 energy(sigma->0) = -135.17372407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.1447294E+01 (-0.2139079E+01)
number of electron 135.9999984 magnetization 18.8084300
augmentation part -7.1103095 magnetization 15.6764434
Broyden mixing:
rms(total) = 0.11133E+01 rms(broyden)= 0.10863E+01
rms(prec ) = 0.11562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
1.7749 0.7640 0.0623 0.0623 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12421.66371559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.08977269
PAW double counting = 10831.03210994 -10272.53955127
entropy T*S EENTRO = -0.00294671
eigenvalues EBANDS = -777.07922501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.71990535 eV
energy without entropy = -133.71695864 energy(sigma->0) = -133.71892311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.7786378E+01 (-0.4501452E+01)
number of electron 135.9999986 magnetization 17.1869457
augmentation part -6.9575129 magnetization 15.3765650
Broyden mixing:
rms(total) = 0.10192E+01 rms(broyden)= 0.10179E+01
rms(prec ) = 0.10329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
1.9932 0.7463 0.5851 0.0623 0.0623 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12484.79794328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.34859333
PAW double counting = 13900.33096312 -13342.62029424
entropy T*S EENTRO = -0.02574815
eigenvalues EBANDS = -720.66786353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.50628344 eV
energy without entropy = -141.48053529 energy(sigma->0) = -141.49770073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.2516420E+01 (-0.9035882E+00)
number of electron 135.9999988 magnetization 15.4036537
augmentation part -6.9417031 magnetization 13.9656570
Broyden mixing:
rms(total) = 0.95043E+00 rms(broyden)= 0.95028E+00
rms(prec ) = 0.96277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
2.0605 0.7061 0.6870 0.6870 0.0623 0.0623 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12490.79987685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.77809321
PAW double counting = 13776.59135576 -13218.49125182
entropy T*S EENTRO = -0.01604320
eigenvalues EBANDS = -717.15198974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.02270308 eV
energy without entropy = -144.00665988 energy(sigma->0) = -144.01735534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7199274E+01 (-0.2949668E+01)
number of electron 135.9999995 magnetization 15.4103387
augmentation part -6.9361772 magnetization 14.2872725
Broyden mixing:
rms(total) = 0.11188E+01 rms(broyden)= 0.11180E+01
rms(prec ) = 0.11346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5563
2.0678 0.6954 0.7049 0.7049 0.0623 0.0623 0.0370 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12496.50877491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.94206894
PAW double counting = 13650.80127668 -13092.49182157
entropy T*S EENTRO = -0.00391147
eigenvalues EBANDS = -718.69987271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.22197694 eV
energy without entropy = -151.21806548 energy(sigma->0) = -151.22067312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.1172073E+02 (-0.3084012E+02)
number of electron 135.9999984 magnetization 11.9528790
augmentation part -7.0140676 magnetization 9.4636516
Broyden mixing:
rms(total) = 0.80650E+00 rms(broyden)= 0.80496E+00
rms(prec ) = 0.87615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5933
2.3924 1.0360 0.6129 0.5660 0.5660 0.0623 0.0623 0.0370 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12496.48779874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.02519661
PAW double counting = 13652.63631551 -13094.18377704
entropy T*S EENTRO = 0.00799611
eigenvalues EBANDS = -707.07198433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.50124914 eV
energy without entropy = -139.50924525 energy(sigma->0) = -139.50391451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.1105307E+02 (-0.2295492E+00)
number of electron 135.9999988 magnetization 7.3428097
augmentation part -6.9407754 magnetization 6.7620523
Broyden mixing:
rms(total) = 0.66482E+00 rms(broyden)= 0.66479E+00
rms(prec ) = 0.67562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.9219 1.6543 0.8605 0.0370 0.0623 0.0623 0.6152 0.5413 0.5413 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12516.29898552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.93221834
PAW double counting = 13987.63044717 -13429.70610736
entropy T*S EENTRO = 0.00564811
eigenvalues EBANDS = -693.87629993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.55431991 eV
energy without entropy = -150.55996801 energy(sigma->0) = -150.55620261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.5068512E+01 (-0.7635893E+00)
number of electron 135.9999988 magnetization 3.9557073
augmentation part -6.9200933 magnetization 3.8816732
Broyden mixing:
rms(total) = 0.48372E+00 rms(broyden)= 0.48371E+00
rms(prec ) = 0.49434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
4.0065 2.1214 0.8608 0.7212 0.6265 0.5331 0.5331 0.0623 0.0623 0.0370
0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12517.60970567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.12538111
PAW double counting = 13582.08596697 -13023.81732047
entropy T*S EENTRO = 0.00585749
eigenvalues EBANDS = -695.78544462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.62283143 eV
energy without entropy = -155.62868893 energy(sigma->0) = -155.62478393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5209325E+01 (-0.5873905E+00)
number of electron 135.9999987 magnetization 1.9737829
augmentation part -6.9079536 magnetization 2.0579776
Broyden mixing:
rms(total) = 0.42476E+00 rms(broyden)= 0.42474E+00
rms(prec ) = 0.43383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
5.2642 2.4243 0.9647 0.9647 0.5491 0.5491 0.6207 0.6207 0.0623 0.0623
0.0370 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12508.32319044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.19365041
PAW double counting = 13136.72733288 -12577.90002925
entropy T*S EENTRO = 0.02642977
eigenvalues EBANDS = -707.79224469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.83215616 eV
energy without entropy = -160.85858593 energy(sigma->0) = -160.84096608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1749607E+01 (-0.3548636E+00)
number of electron 135.9999986 magnetization 1.4984031
augmentation part -6.9118927 magnetization 1.4706270
Broyden mixing:
rms(total) = 0.45560E+00 rms(broyden)= 0.45558E+00
rms(prec ) = 0.46712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
5.9188 2.6005 1.1386 1.1386 0.0623 0.0623 0.0370 0.5456 0.5456 0.6867
0.6867 0.5927 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12491.37484728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.73221569
PAW double counting = 12746.53327288 -12187.89297609
entropy T*S EENTRO = 0.02472640
eigenvalues EBANDS = -724.76291941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.58176322 eV
energy without entropy = -162.60648962 energy(sigma->0) = -162.59000535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.7471096E+00 (-0.1530380E+00)
number of electron 135.9999987 magnetization 1.0006222
augmentation part -6.9159373 magnetization 0.9601302
Broyden mixing:
rms(total) = 0.47058E+00 rms(broyden)= 0.47057E+00
rms(prec ) = 0.47949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
6.3399 2.7092 1.1052 1.1052 0.0623 0.0623 0.0370 0.5492 0.5492 0.7981
0.7981 0.5682 0.5682 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12477.42144224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.39972257
PAW double counting = 12619.35397072 -12060.03708821
entropy T*S EENTRO = 0.02561258
eigenvalues EBANDS = -739.47339903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.32887277 eV
energy without entropy = -163.35448535 energy(sigma->0) = -163.33741030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.1833387E+00 (-0.2831332E+01)
number of electron 135.9999980 magnetization 0.7808155
augmentation part -6.9659589 magnetization -0.2903938
Broyden mixing:
rms(total) = 0.99928E+00 rms(broyden)= 0.99912E+00
rms(prec ) = 0.11277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
6.2468 2.6998 1.4144 1.1467 0.9575 0.0623 0.0623 0.0370 0.5484 0.5484
0.6643 0.6161 0.6161 0.1513 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12464.38865536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.20418766
PAW double counting = 12557.68611403 -12000.92904061
entropy T*S EENTRO = -0.02044943
eigenvalues EBANDS = -748.91251105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.14553412 eV
energy without entropy = -163.12508469 energy(sigma->0) = -163.13871764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1776681E+01 (-0.9947433E+00)
number of electron 135.9999986 magnetization 0.2191629
augmentation part -6.9246686 magnetization 0.1875215
Broyden mixing:
rms(total) = 0.49501E+00 rms(broyden)= 0.49484E+00
rms(prec ) = 0.50300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
6.5451 2.8743 1.8762 1.0089 1.0089 0.0623 0.0623 0.0370 0.5483 0.5483
0.8647 0.7994 0.6061 0.5268 0.1394 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12459.79301146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.64461142
PAW double counting = 12575.08938751 -12015.93624625
entropy T*S EENTRO = 0.02548261
eigenvalues EBANDS = -757.28641161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.92221464 eV
energy without entropy = -164.94769725 energy(sigma->0) = -164.93070884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.1208195E+01 (-0.6115791E-01)
number of electron 135.9999987 magnetization -0.0009347
augmentation part -6.9292923 magnetization -0.0148998
Broyden mixing:
rms(total) = 0.49478E+00 rms(broyden)= 0.49476E+00
rms(prec ) = 0.50331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
6.8299 2.7205 2.5813 1.1176 1.1176 0.0623 0.0623 0.0370 0.7963 0.7963
0.5482 0.5482 0.6384 0.6001 0.5011 0.1411 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8965.53540827
-Hartree energ DENC = -12446.51990988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.26729554
PAW double counting = 12589.81404323 -12031.01168947
entropy T*S EENTRO = 0.02501632
eigenvalues EBANDS = -770.79376994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.13040931 eV
energy without entropy = -166.15542563 energy(sigma->0) = -166.13874808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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