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 2024.09.02 06:01:30
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 0.929 0.527 0.107- 19 2.31 14 2.39 3 2.43
2 0.850 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.092 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.62
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.33 22 2.38 4 2.62 18 2.64
9 0.832 0.545 0.524- 11 2.36 27 2.36 6 2.62
10 0.772 0.243 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.063 0.510 0.653- 16 2.35 9 2.36 25 2.42 6 2.42
12 0.014 0.205 0.760- 26 2.35 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 2.50 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.364 0.290 0.422- 4 2.29 29 2.33 20 2.35 8 2.64
19 0.691 0.482 0.208- 17 2.30 1 2.31 24 2.34
20 0.642 0.313 0.342- 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 30 2.38 23 2.38
22 0.434 0.438 0.521- 24 2.37 8 2.38 29 2.43 27 2.48 25 2.48
23 0.563 0.347 0.142- 20 2.34 5 2.34 21 2.38 17 2.49
24 0.692 0.429 0.401- 19 2.34 22 2.37 6 2.39 20 2.41
25 0.317 0.555 0.549- 35 1.78 11 2.42 22 2.48 27 2.56
26 0.274 0.231 0.865- 12 2.35 21 2.35 28 2.40 15 2.50
27 0.599 0.517 0.657- 35 1.67 9 2.36 32 2.36 22 2.48 25 2.56
28 0.538 0.208 0.753- 10 2.38 26 2.40 31 2.52
29 0.396 0.329 0.623- 18 2.33 15 2.33 31 2.37 22 2.43
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.668 0.325 0.727- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.52
32 0.630 0.435 0.815- 30 2.32 14 2.35 27 2.36 31 2.39
33 0.655 0.707 0.621- 34 0.70
34 0.674 0.719 0.562- 33 0.70
35 0.457 0.581 0.672- 27 1.67 25 1.78
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.929214190 0.527418340 0.106665720
0.849798550 0.233037300 0.427912910
0.135990960 0.447867690 0.195873510
0.092196500 0.283437740 0.334063080
0.818157060 0.331791310 0.026969640
0.956406780 0.421034250 0.517876300
0.082043760 0.333216670 0.137204270
0.198847860 0.406161450 0.390188480
0.831905160 0.545146620 0.524412280
0.772027250 0.243246560 0.881748940
0.062800160 0.509778790 0.652941090
0.014224170 0.205333770 0.759725680
0.902119270 0.309926660 0.593459390
0.863633310 0.442599420 0.955283930
0.139109410 0.323300310 0.736880020
0.098161010 0.434179250 0.819411860
0.422145920 0.460959290 0.121774570
0.363696630 0.289652350 0.421598060
0.690760350 0.482315060 0.208205600
0.641915230 0.312902820 0.341502430
0.326110580 0.316732530 0.010858970
0.433861810 0.438478830 0.521014620
0.562525190 0.347078200 0.142259420
0.692008330 0.429122800 0.401497130
0.317129310 0.554959170 0.549186670
0.273581600 0.231178050 0.864649420
0.598635090 0.516881290 0.656871540
0.537882900 0.208355780 0.752722240
0.396201080 0.329083720 0.622583490
0.367806600 0.425625750 0.920432400
0.668243780 0.325329470 0.726504250
0.629958300 0.435414610 0.815203490
0.655380380 0.706695280 0.621092990
0.674128720 0.719323410 0.561760870
0.456853080 0.581107600 0.671556930
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)
0.92921419 0.52741834 0.10666572
0.84979855 0.23303730 0.42791291
0.13599096 0.44786769 0.19587351
0.09219650 0.28343774 0.33406308
0.81815706 0.33179131 0.02696964
0.95640678 0.42103425 0.51787630
0.08204376 0.33321667 0.13720427
0.19884786 0.40616145 0.39018848
0.83190516 0.54514662 0.52441228
0.77202725 0.24324656 0.88174894
0.06280016 0.50977879 0.65294109
0.01422417 0.20533377 0.75972568
0.90211927 0.30992666 0.59345939
0.86363331 0.44259942 0.95528393
0.13910941 0.32330031 0.73688002
0.09816101 0.43417925 0.81941186
0.42214592 0.46095929 0.12177457
0.36369663 0.28965235 0.42159806
0.69076035 0.48231506 0.20820560
0.64191523 0.31290282 0.34150243
0.32611058 0.31673253 0.01085897
0.43386181 0.43847883 0.52101462
0.56252519 0.34707820 0.14225942
0.69200833 0.42912280 0.40149713
0.31712931 0.55495917 0.54918667
0.27358160 0.23117805 0.86464942
0.59863509 0.51688129 0.65687154
0.53788290 0.20835578 0.75272224
0.39620108 0.32908372 0.62258349
0.36780660 0.42562575 0.92043240
0.66824378 0.32532947 0.72650425
0.62995830 0.43541461 0.81520349
0.65538038 0.70669528 0.62109299
0.67412872 0.71932341 0.56176087
0.45685308 0.58110760 0.67155693
position of ions in cartesian coordinates (Angst):
7.12066126 10.37067956 1.15596414
6.51209127 4.58223573 4.63740346
1.04211233 8.80646718 2.12273215
0.70651100 5.57326463 3.62032845
6.26961937 6.52404571 0.29227700
7.32904080 8.27883856 5.61236011
0.62870954 6.55207270 1.48691835
1.52379104 7.98639321 4.22857401
6.37497243 10.71927250 5.68319223
5.91612202 4.78298143 9.55574252
0.48124391 10.02383133 7.07609236
0.10900124 4.03749845 8.23334472
6.91303018 6.09411891 6.43147371
6.61810842 8.70287666 10.35266032
1.06600932 6.35708633 7.98576037
0.75221764 8.53731001 8.88017937
3.23494640 9.06388862 1.31970268
2.78704365 5.69546312 4.56896779
5.29336564 9.48380926 2.25637822
4.91906060 6.15263944 3.70095062
2.49901799 6.22794341 0.11768148
3.32472644 8.62185308 5.64637090
4.31068678 6.82463335 1.54170232
5.30292903 8.43788453 4.35112879
2.43019362 10.91221766 5.95167873
2.09648316 4.54567711 9.37043057
4.58740056 10.16348849 7.11868767
4.12185045 4.09692054 8.15744662
3.03612850 6.47080609 6.74709915
2.81853876 8.36912168 9.97496523
5.12081891 6.39698590 7.87331545
4.82743345 8.56160102 8.83457217
5.02224539 13.89581996 6.73094622
5.16591579 14.14412814 6.08794861
3.50091084 11.42637685 7.27783706
--------------------------------------------------------------------------------------------------------
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 1358
Maximum index for augmentation-charges 1470 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5990000E+03 (-0.3891422E+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 = 8966.94128306
-Hartree energ DENC = -12247.82058095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14970122
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00477330
eigenvalues EBANDS = -197.42424769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.00004812 eV
energy without entropy = 599.00482142 energy(sigma->0) = 599.00163922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6879342E+03 (-0.6535792E+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 = 8966.94128306
-Hartree energ DENC = -12247.82058095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14970122
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00137184
eigenvalues EBANDS = -885.36180783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93411056 eV
energy without entropy = -88.93273873 energy(sigma->0) = -88.93365329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7319362E+02 (-0.7142036E+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 = 8966.94128306
-Hartree energ DENC = -12247.82058095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14970122
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02491129
eigenvalues EBANDS = -958.53188838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.12773057 eV
energy without entropy = -162.10281928 energy(sigma->0) = -162.11942680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3036568E+01 (-0.3017776E+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 = 8966.94128306
-Hartree energ DENC = -12247.82058095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14970122
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02747073
eigenvalues EBANDS = -961.56589703
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.16429866 eV
energy without entropy = -165.13682793 energy(sigma->0) = -165.15514175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.1502581E+00 (-0.1501764E+00)
number of electron 135.9999982 magnetization 30.2878318
augmentation part -6.9901745 magnetization 27.1283651
Broyden mixing:
rms(total) = 0.25359E+01 rms(broyden)= 0.25357E+01
rms(prec ) = 0.26741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12247.82058095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14970122
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02752902
eigenvalues EBANDS = -961.71609683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.31455674 eV
energy without entropy = -165.28702773 energy(sigma->0) = -165.30538040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2757046E+02 (-0.5767576E+01)
number of electron 135.9999983 magnetization 24.6852563
augmentation part -7.0359036 magnetization 21.3381669
Broyden mixing:
rms(total) = 0.15940E+01 rms(broyden)= 0.15940E+01
rms(prec ) = 0.16814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12356.62592848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.86048242
PAW double counting = 6206.19790940 -5646.72179001
entropy T*S EENTRO = -0.00705880
eigenvalues EBANDS = -841.75581409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.74409364 eV
energy without entropy = -137.73703485 energy(sigma->0) = -137.74174071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.4285119E+03 (-0.3379310E+03)
number of electron 135.9999956 magnetization 24.4238016
augmentation part -7.0977832 magnetization 22.0986526
Broyden mixing:
rms(total) = 0.56315E+01 rms(broyden)= 0.55231E+01
rms(prec ) = 0.58247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
1.0381 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12453.70600005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.34916486
PAW double counting = 10059.56926772 -9501.31652069
entropy T*S EENTRO = -0.02962885
eigenvalues EBANDS = -1177.45297547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -566.25595144 eV
energy without entropy = -566.22632259 energy(sigma->0) = -566.24607516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.4381000E+03 (-0.2896704E+03)
number of electron 135.9999986 magnetization 21.1415926
augmentation part -7.0776536 magnetization 18.0418634
Broyden mixing:
rms(total) = 0.14331E+01 rms(broyden)= 0.11203E+01
rms(prec ) = 0.11629E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
1.4411 0.6683 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12451.34911244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.71316966
PAW double counting = 10165.07187654 -9606.51018656
entropy T*S EENTRO = -0.02024248
eigenvalues EBANDS = -747.66421932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.15598316 eV
energy without entropy = -128.13574069 energy(sigma->0) = -128.14923567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1392328E+02 (-0.2323532E+01)
number of electron 135.9999986 magnetization 17.4390310
augmentation part -7.0228283 magnetization 15.4044400
Broyden mixing:
rms(total) = 0.89055E+00 rms(broyden)= 0.87258E+00
rms(prec ) = 0.90717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.8411 0.8303 0.6472 0.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12468.62955185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.56419478
PAW double counting = 11701.30784732 -11142.71696795
entropy T*S EENTRO = -0.02741056
eigenvalues EBANDS = -739.47805248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.07925954 eV
energy without entropy = -142.05184898 energy(sigma->0) = -142.07012269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1225968E+01 (-0.3318275E+01)
number of electron 135.9999985 magnetization 14.6991684
augmentation part -6.9635991 magnetization 13.2057970
Broyden mixing:
rms(total) = 0.67449E+00 rms(broyden)= 0.67392E+00
rms(prec ) = 0.69594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
1.9780 0.0665 0.8406 0.8406 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12488.08086269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.90048229
PAW double counting = 12771.98801139 -12214.67276182
entropy T*S EENTRO = -0.01702028
eigenvalues EBANDS = -718.65118222
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.30522716 eV
energy without entropy = -143.28820687 energy(sigma->0) = -143.29955373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.7657306E+01 (-0.1453471E+01)
number of electron 135.9999985 magnetization 11.2162753
augmentation part -6.9430174 magnetization 10.2155707
Broyden mixing:
rms(total) = 0.63315E+00 rms(broyden)= 0.63299E+00
rms(prec ) = 0.65029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
2.5357 0.9997 0.9997 0.0665 0.6459 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12500.16678813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.74771906
PAW double counting = 13217.15908622 -12659.35578857
entropy T*S EENTRO = 0.00124184
eigenvalues EBANDS = -712.88163657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.96253350 eV
energy without entropy = -150.96377534 energy(sigma->0) = -150.96294745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.4356326E+00 (-0.2276345E+01)
number of electron 135.9999985 magnetization 8.7132151
augmentation part -6.9532925 magnetization 8.1683657
Broyden mixing:
rms(total) = 0.43302E+00 rms(broyden)= 0.43293E+00
rms(prec ) = 0.44401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.7016 1.1929 0.9226 0.9226 0.0665 0.5905 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12512.78379470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.75875722
PAW double counting = 13641.83246069 -13085.63176654
entropy T*S EENTRO = 0.00729764
eigenvalues EBANDS = -697.09267677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.39816615 eV
energy without entropy = -151.40546379 energy(sigma->0) = -151.40059869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.2964858E+01 (-0.1990788E+01)
number of electron 135.9999985 magnetization 6.7135191
augmentation part -6.9379316 magnetization 6.5733334
Broyden mixing:
rms(total) = 0.41511E+00 rms(broyden)= 0.41507E+00
rms(prec ) = 0.42657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.8130 1.4816 0.9702 0.9702 0.0665 0.5907 0.4804 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12509.25390158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.67069971
PAW double counting = 13527.14751913 -12969.21671542
entropy T*S EENTRO = 0.00657351
eigenvalues EBANDS = -702.40487133
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.36302463 eV
energy without entropy = -154.36959814 energy(sigma->0) = -154.36521580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.9453336E+01 (-0.3499559E+01)
number of electron 135.9999985 magnetization 5.1627011
augmentation part -6.9134133 magnetization 5.2156909
Broyden mixing:
rms(total) = 0.45326E+00 rms(broyden)= 0.45310E+00
rms(prec ) = 0.47021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
3.1463 1.7738 1.0585 1.0585 0.0665 0.6178 0.6178 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12502.43540142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.10449755
PAW double counting = 13363.74919547 -12805.69331981
entropy T*S EENTRO = 0.01685962
eigenvalues EBANDS = -716.37826749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.81636042 eV
energy without entropy = -163.83322004 energy(sigma->0) = -163.82198029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3259325E+01 (-0.2378704E+00)
number of electron 135.9999985 magnetization 2.6224359
augmentation part -6.9001294 magnetization 2.7334047
Broyden mixing:
rms(total) = 0.35796E+00 rms(broyden)= 0.35795E+00
rms(prec ) = 0.37345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
3.9637 2.2132 0.9589 0.9589 0.0665 0.7627 0.7627 0.5526 0.4696 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12498.37605896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.02956912
PAW double counting = 13254.43334148 -12696.62264698
entropy T*S EENTRO = 0.02561344
eigenvalues EBANDS = -721.53543652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.07568590 eV
energy without entropy = -167.10129935 energy(sigma->0) = -167.08422372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.3206975E+01 (-0.2808703E+00)
number of electron 135.9999985 magnetization 1.4863885
augmentation part -6.8941654 magnetization 1.4711588
Broyden mixing:
rms(total) = 0.27374E+00 rms(broyden)= 0.27374E+00
rms(prec ) = 0.28839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
5.1111 2.3529 1.0744 1.0744 0.0665 0.8811 0.8811 0.6489 0.5733 0.4554
0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12491.75451901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.70080659
PAW double counting = 13052.79107125 -12494.58743386
entropy T*S EENTRO = 0.02616047
eigenvalues EBANDS = -729.08620423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.28266122 eV
energy without entropy = -170.30882168 energy(sigma->0) = -170.29138137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.3867164E+05 (-0.3679021E+05)
number of electron 135.9999970 magnetization 1.4220743
augmentation part -6.6435695 magnetization 2.1676353
Broyden mixing:
rms(total) = 0.10011E+02 rms(broyden)= 0.97947E+01
rms(prec ) = 0.10581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
5.3120 2.2422 1.1404 1.1404 0.9269 0.9269 0.0665 0.6195 0.5349 0.4408
0.4408 0.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12484.38999068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.17067799
PAW double counting = 13016.52655535 -12378.78479528
entropy T*S EENTRO = -0.02078787
eigenvalues EBANDS = -39486.11310714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38841.92373285 eV
energy without entropy = -38841.90294498 energy(sigma->0) = -38841.91680356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3871823E+05 (-0.1006383E+04)
number of electron 135.9999987 magnetization 1.4292303
augmentation part -6.6636987 magnetization -0.2698782
Broyden mixing:
rms(total) = 0.21538E+01 rms(broyden)= 0.13836E+01
rms(prec ) = 0.14189E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
5.3406 2.1819 1.1465 1.1465 0.9273 0.9273 0.0665 0.6182 0.5369 0.4419
0.4419 0.0036 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12485.46027238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.91696227
PAW double counting = 12993.85798215 -12435.99044674
entropy T*S EENTRO = -0.00694769
eigenvalues EBANDS = -692.20695115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.69452731 eV
energy without entropy = -123.68757962 energy(sigma->0) = -123.69221142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.7727707E+02 (-0.2292720E+03)
number of electron 135.9999984 magnetization 1.5714095
augmentation part -6.9027481 magnetization 0.0115862
Broyden mixing:
rms(total) = 0.12225E+01 rms(broyden)= 0.11800E+01
rms(prec ) = 0.14307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
5.3928 2.2246 1.1437 1.1437 0.9125 0.9125 0.6181 0.5347 0.4412 0.4412
0.0665 0.0171 0.0069 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12484.39616621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.69409858
PAW double counting = 13092.96275710 -12588.48360710
entropy T*S EENTRO = -0.01950358
eigenvalues EBANDS = -712.37004842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.97159604 eV
energy without entropy = -200.95209246 energy(sigma->0) = -200.96509484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1070340E+04 (-0.1018001E+04)
number of electron 135.9999982 magnetization 1.5521938
augmentation part -6.8061542 magnetization 2.5677894
Broyden mixing:
rms(total) = 0.69668E+01 rms(broyden)= 0.68770E+01
rms(prec ) = 0.71554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
5.3971 2.1954 1.1466 1.1466 0.9203 0.9203 0.6120 0.5361 0.4420 0.4420
0.0665 0.0102 0.0102 0.0157 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12485.23801111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.13985147
PAW double counting = 13152.90434211 -12595.30762750
entropy T*S EENTRO = -0.01219637
eigenvalues EBANDS = -1834.54755728
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1271.31183086 eV
energy without entropy = -1271.29963448 energy(sigma->0) = -1271.30776540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.1105943E+04 (-0.3929312E+03)
number of electron 135.9999985 magnetization 1.1803130
augmentation part -6.8520990 magnetization 1.0989889
Broyden mixing:
rms(total) = 0.10207E+01 rms(broyden)= 0.38226E+00
rms(prec ) = 0.38999E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
5.4826 2.0585 1.2370 1.2370 0.9176 0.9176 0.5439 0.5439 0.4360 0.4360
0.0665 0.1179 0.0288 0.0288 0.0082 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12485.69776592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.70938555
PAW double counting = 13171.53770490 -12614.18756735
entropy T*S EENTRO = 0.02642472
eigenvalues EBANDS = -731.36725543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.36877388 eV
energy without entropy = -165.39519860 energy(sigma->0) = -165.37758212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.6536418E+01 (-0.2076708E+01)
number of electron 135.9999985 magnetization 0.9097187
augmentation part -6.8983530 magnetization 0.8842842
Broyden mixing:
rms(total) = 0.29269E+00 rms(broyden)= 0.22460E+00
rms(prec ) = 0.23774E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
5.6985 2.2331 2.2331 0.9717 0.7819 0.7819 0.6949 0.6949 0.5527 0.4523
0.4523 0.3621 0.0665 0.0241 0.0241 0.0083 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8966.94128306
-Hartree energ DENC = -12480.54644405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.35121823
PAW double counting = 13216.27207664 -12657.80747124
entropy T*S EENTRO = 0.02602110
eigenvalues EBANDS = -740.52722699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.90519201 eV
energy without entropy = -171.93121311 energy(sigma->0) = -171.91386571
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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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