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 09:05:16
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 0.931 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.851 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 0.334- 18 2.28 2 2.34 7 2.35 8 2.64
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.958 0.421 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 0.391- 3 2.31 6 2.33 22 2.37 18 2.62 4 2.64
9 0.833 0.545 0.521- 27 2.37 11 2.37 6 2.61
10 0.772 0.244 0.882- 5 2.38 28 2.38 12 2.40 31 2.46
11 0.062 0.511 0.653- 16 2.36 9 2.37 6 2.41 25 2.43
12 0.014 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 0.364 0.292 0.421- 4 2.28 29 2.33 20 2.35 8 2.62
19 0.690 0.484 0.208- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 23 2.34 18 2.35 24 2.41 2 2.43
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 2.46 25 2.51
23 0.562 0.347 0.142- 20 2.34 5 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 2.41
25 0.320 0.556 0.552- 35 1.71 11 2.43 22 2.51 27 2.54
26 0.275 0.231 0.865- 12 2.35 21 2.35 28 2.41 15 2.51
27 0.599 0.516 0.654- 35 1.69 32 2.36 9 2.37 22 2.46 25 2.54
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 0.426 0.920- 32 2.33 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 0.436 0.814- 30 2.33 14 2.35 27 2.36 31 2.38
33 0.653 0.703 0.623- 34 0.72
34 0.668 0.715 0.561- 33 0.72
35 0.452 0.579 0.672- 27 1.69 25 1.71
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)
0.930556930 0.527802490 0.108137240
0.850796720 0.232816800 0.427971860
0.136043610 0.447814260 0.196173630
0.093682010 0.282799270 0.333681130
0.817903780 0.332994320 0.026438780
0.957803750 0.421446980 0.518990610
0.081846670 0.333174010 0.137212760
0.199000170 0.406986220 0.390630530
0.832553850 0.544998520 0.520594890
0.771635620 0.243668010 0.882450010
0.061674790 0.510690380 0.652963180
0.014346090 0.205292810 0.761528180
0.901634330 0.310208130 0.593003120
0.863875550 0.443817540 0.955236970
0.137993660 0.323232530 0.736834000
0.097921540 0.434594690 0.818893690
0.422271470 0.460984360 0.121983660
0.363952930 0.291522910 0.421114370
0.689648840 0.483551880 0.208197380
0.643085140 0.312612930 0.340765210
0.326279490 0.317078230 0.010848860
0.433937910 0.438156230 0.520664040
0.562001540 0.346521790 0.141875500
0.693293200 0.429237300 0.400589350
0.319758780 0.556454890 0.552100510
0.274768080 0.231126410 0.865205230
0.599363060 0.516097000 0.653625370
0.538417500 0.209023000 0.751501730
0.397088060 0.327979300 0.623896230
0.368088270 0.426311300 0.920017020
0.670132220 0.326143730 0.727908070
0.630949250 0.436344030 0.814235090
0.652895140 0.703050330 0.623054150
0.667843330 0.715031910 0.561236580
0.452417040 0.579107630 0.672333320
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)
0.93055693 0.52780249 0.10813724
0.85079672 0.23281680 0.42797186
0.13604361 0.44781426 0.19617363
0.09368201 0.28279927 0.33368113
0.81790378 0.33299432 0.02643878
0.95780375 0.42144698 0.51899061
0.08184667 0.33317401 0.13721276
0.19900017 0.40698622 0.39063053
0.83255385 0.54499852 0.52059489
0.77163562 0.24366801 0.88245001
0.06167479 0.51069038 0.65296318
0.01434609 0.20529281 0.76152818
0.90163433 0.31020813 0.59300312
0.86387555 0.44381754 0.95523697
0.13799366 0.32323253 0.73683400
0.09792154 0.43459469 0.81889369
0.42227147 0.46098436 0.12198366
0.36395293 0.29152291 0.42111437
0.68964884 0.48355188 0.20819738
0.64308514 0.31261293 0.34076521
0.32627949 0.31707823 0.01084886
0.43393791 0.43815623 0.52066404
0.56200154 0.34652179 0.14187550
0.69329320 0.42923730 0.40058935
0.31975878 0.55645489 0.55210051
0.27476808 0.23112641 0.86520523
0.59936306 0.51609700 0.65362537
0.53841750 0.20902300 0.75150173
0.39708806 0.32797930 0.62389623
0.36808827 0.42631130 0.92001702
0.67013222 0.32614373 0.72790807
0.63094925 0.43634403 0.81423509
0.65289514 0.70305033 0.62305415
0.66784333 0.71503191 0.56123658
0.45241704 0.57910763 0.67233332
position of ions in cartesian coordinates (Angst):
7.13095081 10.37823314 1.17191139
6.51974035 4.57790002 4.63804232
1.04251579 8.80541658 2.12598463
0.71789461 5.56071033 3.61618916
6.26767846 6.54770061 0.28652393
7.33974592 8.28695411 5.62443618
0.62719922 6.55123388 1.48701036
1.52495820 8.00261074 4.23336462
6.37994341 10.71636040 5.64182218
5.91312092 4.79126845 9.56334020
0.47262008 10.04175601 7.07633175
0.10993552 4.03669305 8.25287888
6.90931403 6.09965348 6.42652899
6.61996473 8.72682867 10.35215141
1.05745922 6.35575356 7.98526163
0.75038255 8.54547885 8.87456383
3.23590850 9.06438157 1.32196864
2.78900770 5.73224413 4.56372592
5.28484803 9.50812897 2.25628914
4.92802574 6.14693930 3.69296118
2.50031236 6.23474094 0.11757192
3.32530960 8.61550977 5.64257157
4.30667400 6.81369261 1.53754168
5.31277512 8.44013595 4.34129094
2.45034351 10.94162815 5.98325677
2.10557527 4.54466171 9.37645403
4.59297907 10.14806692 7.08350808
4.12594714 4.11004015 8.14421964
3.04292551 6.44908977 6.76132566
2.82069722 8.38260172 9.97046365
5.13529022 6.41299678 7.88852901
4.83502720 8.57987630 8.82407737
5.00320075 13.82414894 6.75219982
5.11775022 14.05974395 6.08226674
3.46691702 11.38705124 7.28625100
--------------------------------------------------------------------------------------------------------
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 254496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1353
Maximum index for augmentation-charges 1469 (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) : 0.5995414E+03 (-0.3891707E+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 = 8983.49770790
-Hartree energ DENC = -12263.61438071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12522934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00774471
eigenvalues EBANDS = -197.66700727
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.54141408 eV
energy without entropy = 599.54915879 energy(sigma->0) = 599.54399565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6884466E+03 (-0.6543500E+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 = 8983.49770790
-Hartree energ DENC = -12263.61438071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12522934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00422683
eigenvalues EBANDS = -886.11715148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90521226 eV
energy without entropy = -88.90098543 energy(sigma->0) = -88.90380331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.7346442E+02 (-0.7172163E+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 = 8983.49770790
-Hartree energ DENC = -12263.61438071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12522934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02415098
eigenvalues EBANDS = -959.56164774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.36963266 eV
energy without entropy = -162.34548168 energy(sigma->0) = -162.36158234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.2954727E+01 (-0.2936249E+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 = 8983.49770790
-Hartree energ DENC = -12263.61438071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12522934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02557485
eigenvalues EBANDS = -962.51495069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.32435949 eV
energy without entropy = -165.29878464 energy(sigma->0) = -165.31583454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1436583E+00 (-0.1435835E+00)
number of electron 135.9999981 magnetization 30.2967970
augmentation part -6.9862762 magnetization 27.0737030
Broyden mixing:
rms(total) = 0.25374E+01 rms(broyden)= 0.25372E+01
rms(prec ) = 0.26762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12263.61438071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.12522934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02560340
eigenvalues EBANDS = -962.65858047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.46801780 eV
energy without entropy = -165.44241441 energy(sigma->0) = -165.45948334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.6985651E+04 (-0.6605126E+04)
number of electron 136.0000002 magnetization 30.2002068
augmentation part -6.6653101 magnetization 27.7671455
Broyden mixing:
rms(total) = 0.12157E+02 rms(broyden)= 0.12062E+02
rms(prec ) = 0.12623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0132
0.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12372.42131747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.94287258
PAW double counting = 6203.25392912 -5643.91599640
entropy T*S EENTRO = 0.00705514
eigenvalues EBANDS = -7855.68523270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7151.11893931 eV
energy without entropy = -7151.12599445 energy(sigma->0) = -7151.12129102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.7039234E+04 (-0.1081382E+04)
number of electron 135.9999987 magnetization 27.9821696
augmentation part -7.0042317 magnetization 22.1030640
Broyden mixing:
rms(total) = 0.26868E+01 rms(broyden)= 0.23904E+01
rms(prec ) = 0.24722E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
0.4649 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12369.51054569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.46782997
PAW double counting = 6344.20342992 -5783.18997501
entropy T*S EENTRO = -0.00250175
eigenvalues EBANDS = -829.50342125
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.88534816 eV
energy without entropy = -111.88284641 energy(sigma->0) = -111.88451424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.2926778E+02 (-0.1578351E+02)
number of electron 135.9999985 magnetization 22.9639525
augmentation part -7.0349164 magnetization 20.0214283
Broyden mixing:
rms(total) = 0.15059E+01 rms(broyden)= 0.14858E+01
rms(prec ) = 0.15321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5658
1.2861 0.0242 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12413.38693772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.04700492
PAW double counting = 8642.81164959 -8083.22444163
entropy T*S EENTRO = -0.02953874
eigenvalues EBANDS = -806.86234631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.15312415 eV
energy without entropy = -141.12358540 energy(sigma->0) = -141.14327790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.1955113E+01 (-0.3501030E+01)
number of electron 135.9999983 magnetization 19.1996937
augmentation part -6.9797786 magnetization 16.5546578
Broyden mixing:
rms(total) = 0.99984E+00 rms(broyden)= 0.99845E+00
rms(prec ) = 0.10446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
1.6876 0.0242 0.6930 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12469.06935095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.77196204
PAW double counting = 12454.76152047 -11895.92412055
entropy T*S EENTRO = -0.03884152
eigenvalues EBANDS = -755.65097861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.10823762 eV
energy without entropy = -143.06939609 energy(sigma->0) = -143.09529044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2426483E+01 (-0.2704063E+00)
number of electron 135.9999984 magnetization 15.7624667
augmentation part -6.9525118 magnetization 13.5093426
Broyden mixing:
rms(total) = 0.83097E+00 rms(broyden)= 0.83090E+00
rms(prec ) = 0.87306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
1.9641 0.0242 0.4241 0.8743 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12504.26123023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.28964852
PAW double counting = 13733.03636586 -13174.79088247
entropy T*S EENTRO = -0.03222713
eigenvalues EBANDS = -721.78259348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.53472038 eV
energy without entropy = -145.50249325 energy(sigma->0) = -145.52397800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.6453970E+01 (-0.1762156E+00)
number of electron 135.9999984 magnetization 9.3449326
augmentation part -6.9338583 magnetization 7.8661097
Broyden mixing:
rms(total) = 0.70441E+00 rms(broyden)= 0.70439E+00
rms(prec ) = 0.74377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
2.5548 0.0242 1.4158 0.9366 0.4329 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12529.01621424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.62161851
PAW double counting = 14043.04377058 -13486.08361200
entropy T*S EENTRO = -0.01495538
eigenvalues EBANDS = -700.88155690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.98869085 eV
energy without entropy = -151.97373546 energy(sigma->0) = -151.98370572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.3283756E+02 (-0.2426414E+03)
number of electron 135.9999986 magnetization 9.4304735
augmentation part -6.9951994 magnetization 7.4730526
Broyden mixing:
rms(total) = 0.97915E+00 rms(broyden)= 0.97867E+00
rms(prec ) = 0.11258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
2.5591 1.3378 1.0149 0.0242 0.6022 0.4331 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12558.10319201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.30409165
PAW double counting = 13692.93840362 -13182.93597194
entropy T*S EENTRO = 0.00683287
eigenvalues EBANDS = -654.01373090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.82625441 eV
energy without entropy = -184.83308728 energy(sigma->0) = -184.82853203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) : 0.2969337E+02 (-0.9626714E+01)
number of electron 135.9999986 magnetization 7.5262767
augmentation part -6.9215803 magnetization 7.0248228
Broyden mixing:
rms(total) = 0.51856E+00 rms(broyden)= 0.51823E+00
rms(prec ) = 0.55692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
2.8740 1.7498 0.9138 0.0242 0.6226 0.4197 0.5033 0.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12557.58893397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.41654527
PAW double counting = 13727.19720556 -13169.15397829
entropy T*S EENTRO = 0.00513391
eigenvalues EBANDS = -672.76126225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.13288471 eV
energy without entropy = -155.13801862 energy(sigma->0) = -155.13459601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8290218E+01 (-0.1694597E+01)
number of electron 135.9999984 magnetization 3.3474818
augmentation part -6.9030444 magnetization 3.1555011
Broyden mixing:
rms(total) = 0.43019E+00 rms(broyden)= 0.43008E+00
rms(prec ) = 0.47107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
4.3525 2.3144 0.9291 0.9291 0.0242 0.6051 0.4181 0.4534 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12556.83556365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.58965659
PAW double counting = 13321.75096774 -12764.54793360
entropy T*S EENTRO = 0.00349569
eigenvalues EBANDS = -678.78990771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.42310252 eV
energy without entropy = -163.42659822 energy(sigma->0) = -163.42426775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.1776821E+01 (-0.1556950E+02)
number of electron 135.9999981 magnetization 3.3382787
augmentation part -6.8964331 magnetization 3.4014945
Broyden mixing:
rms(total) = 0.86765E+00 rms(broyden)= 0.86728E+00
rms(prec ) = 0.91917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
4.3303 2.3645 0.9592 0.9592 0.0242 0.6080 0.4372 0.3895 0.0871 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12550.00108890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.04933018
PAW double counting = 12531.39746206 -11982.58186266
entropy T*S EENTRO = 0.02715085
eigenvalues EBANDS = -674.57774993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.19992317 eV
energy without entropy = -165.22707402 energy(sigma->0) = -165.20897345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.5170425E+01 (-0.2038325E+01)
number of electron 135.9999977 magnetization 3.3118175
augmentation part -6.8717891 magnetization 3.3573213
Broyden mixing:
rms(total) = 0.10475E+01 rms(broyden)= 0.10470E+01
rms(prec ) = 0.10885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
4.3371 2.3739 0.9686 0.9686 0.6047 0.4422 0.4034 0.0242 0.1353 0.0874
0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12550.30122927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.04402614
PAW double counting = 12530.58692702 -11978.78218641
entropy T*S EENTRO = 0.02758095
eigenvalues EBANDS = -682.44290968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.37034794 eV
energy without entropy = -170.39792888 energy(sigma->0) = -170.37954159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.1125745E+05 (-0.1072708E+05)
number of electron 135.9999998 magnetization 3.3084313
augmentation part -6.6484554 magnetization 6.7597063
Broyden mixing:
rms(total) = 0.97811E+01 rms(broyden)= 0.95752E+01
rms(prec ) = 0.10391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
4.3212 2.3858 0.9820 0.9820 0.6065 0.4445 0.4072 0.0242 0.1561 0.0868
0.0094 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12551.04482815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.01763972
PAW double counting = 12564.94669936 -11980.62283393
entropy T*S EENTRO = 0.00886916
eigenvalues EBANDS = -11971.67482980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11427.81906749 eV
energy without entropy = -11427.82793665 energy(sigma->0) = -11427.82202388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.1129864E+05 (-0.9381647E+03)
number of electron 135.9999987 magnetization 3.3596665
augmentation part -6.7140336 magnetization 3.8709019
Broyden mixing:
rms(total) = 0.19259E+01 rms(broyden)= 0.10589E+01
rms(prec ) = 0.11175E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
4.4775 2.1486 1.0276 1.0276 0.6146 0.4675 0.4281 0.2302 0.0242 0.0869
0.0163 0.0209 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12551.14837819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.00974137
PAW double counting = 12545.28590405 -11987.20925721
entropy T*S EENTRO = 0.01395050
eigenvalues EBANDS = -651.69470268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.17672930 eV
energy without entropy = -129.19067981 energy(sigma->0) = -129.18137947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.7100106E+03 (-0.6038307E+03)
number of electron 136.0000005 magnetization 3.3251370
augmentation part -6.7120644 magnetization 0.2667527
Broyden mixing:
rms(total) = 0.67243E+01 rms(broyden)= 0.66279E+01
rms(prec ) = 0.68927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
4.4903 2.1604 1.0272 1.0272 0.6167 0.4632 0.4283 0.2421 0.0868 0.0242
0.0149 0.0196 0.0031 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12548.40387870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.53811828
PAW double counting = 12775.03964305 -12237.15458794
entropy T*S EENTRO = -0.00929228
eigenvalues EBANDS = -1339.70658271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.18732127 eV
energy without entropy = -839.17802899 energy(sigma->0) = -839.18422384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) : 0.6771921E+03 (-0.1160370E+04)
number of electron 135.9999987 magnetization 2.4632734
augmentation part -6.8921344 magnetization 0.1763362
Broyden mixing:
rms(total) = 0.14717E+01 rms(broyden)= 0.12056E+01
rms(prec ) = 0.14151E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
4.8196 2.0973 1.0447 1.0447 0.5706 0.5706 0.4238 0.2204 0.0888 0.0242
0.0578 0.0239 0.0231 0.0051 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12548.56835177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.75575048
PAW double counting = 12773.56018003 -12238.44329506
entropy T*S EENTRO = -0.03298226
eigenvalues EBANDS = -662.34050529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.99520923 eV
energy without entropy = -161.96222697 energy(sigma->0) = -161.98421514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) : 0.8576317E+00 (-0.7985084E+01)
number of electron 135.9999982 magnetization 2.5027233
augmentation part -6.8706683 magnetization 2.5221934
Broyden mixing:
rms(total) = 0.68500E+00 rms(broyden)= 0.66018E+00
rms(prec ) = 0.69535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
4.8135 2.0972 1.0318 1.0318 0.5757 0.5757 0.4250 0.1828 0.0879 0.0242
0.0697 0.0697 0.0249 0.0234 0.0051 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8983.49770790
-Hartree energ DENC = -12549.56346501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.83367098
PAW double counting = 13053.10106982 -12495.24608065
entropy T*S EENTRO = 0.00144261
eigenvalues EBANDS = -679.18236889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.13757751 eV
energy without entropy = -161.13902012 energy(sigma->0) = -161.13805838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
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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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