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 20:51:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.930 0.529 0.109- 19 2.31 14 2.39 3 2.43
2 0.852 0.233 0.427- 4 2.34 13 2.38 20 2.43
3 0.137 0.449 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.096 0.282 0.332- 18 2.29 2 2.34 7 2.35
5 0.817 0.335 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.957 0.422 0.517- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.64
7 0.082 0.334 0.136- 21 2.35 4 2.35 5 2.35 3 2.38
8 0.200 0.408 0.390- 3 2.31 6 2.33 22 2.38 18 2.59
9 0.830 0.546 0.520- 11 2.36 27 2.36 6 2.64
10 0.771 0.245 0.883- 5 2.37 28 2.39 12 2.39 31 2.45
11 0.059 0.511 0.651- 16 2.36 9 2.36 6 2.41 25 2.41
12 0.013 0.206 0.763- 26 2.35 10 2.39 15 2.53
13 0.903 0.310 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.324 0.737- 29 2.34 16 2.39 13 2.40 26 2.50 12 2.53
16 0.097 0.436 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.423 0.460 0.121- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.365 0.294 0.421- 4 2.29 29 2.33 20 2.35 8 2.59
19 0.689 0.485 0.209- 17 2.30 1 2.31 24 2.34
20 0.644 0.313 0.340- 23 2.34 18 2.35 24 2.42 2 2.43
21 0.326 0.319 0.009- 26 2.34 7 2.35 23 2.37 30 2.39
22 0.436 0.438 0.523- 24 2.38 8 2.38 29 2.45 25 2.48 27 2.48
23 0.561 0.347 0.141- 5 2.34 20 2.34 21 2.37 17 2.48
24 0.692 0.430 0.400- 19 2.34 22 2.38 6 2.40 20 2.42
25 0.319 0.554 0.553- 35 1.77 11 2.41 22 2.48 27 2.55
26 0.275 0.232 0.864- 21 2.34 12 2.35 28 2.41 15 2.50
27 0.601 0.518 0.657- 35 1.68 32 2.35 9 2.36 22 2.48 25 2.55
28 0.539 0.211 0.751- 10 2.39 26 2.41 31 2.52
29 0.398 0.328 0.625- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.369 0.428 0.918- 32 2.32 17 2.33 16 2.35 21 2.39
31 0.673 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.52
32 0.633 0.437 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.657 0.691 0.624- 34 0.70
34 0.658 0.704 0.564- 33 0.70
35 0.453 0.579 0.677- 27 1.68 25 1.77
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.930488880 0.529114990 0.109072860
0.851661520 0.233091050 0.427038610
0.136580480 0.448535550 0.195615170
0.095519390 0.282291630 0.332044630
0.817113480 0.334545520 0.025769620
0.956883190 0.421725400 0.517113540
0.081556420 0.333942450 0.136335880
0.200358570 0.407659730 0.390222080
0.829801980 0.546337790 0.519737370
0.771417020 0.244948190 0.883337870
0.058591860 0.511150300 0.651167360
0.013209110 0.205773360 0.762732160
0.902823900 0.310450140 0.591926750
0.865050310 0.445444250 0.955887960
0.137250280 0.324044970 0.736645660
0.096864450 0.435712320 0.817870820
0.423236130 0.460454460 0.121348500
0.364829220 0.293600350 0.420952250
0.689127370 0.485292070 0.209201160
0.644221500 0.312833980 0.339551170
0.325938990 0.318672990 0.009053290
0.435787430 0.438011350 0.523121610
0.561224560 0.346633330 0.141004030
0.691718630 0.429566790 0.400258850
0.318501310 0.554204800 0.552566890
0.274593770 0.232454500 0.864401250
0.601342620 0.517624610 0.656768660
0.538678090 0.210608450 0.750728230
0.398389590 0.327596320 0.625383780
0.368572250 0.427919400 0.918045890
0.673186330 0.327043720 0.727951730
0.633279610 0.437165400 0.815101980
0.657042190 0.691060820 0.623609260
0.657747200 0.703931750 0.563508330
0.452872720 0.579229420 0.676817100
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)
0.93048888 0.52911499 0.10907286
0.85166152 0.23309105 0.42703861
0.13658048 0.44853555 0.19561517
0.09551939 0.28229163 0.33204463
0.81711348 0.33454552 0.02576962
0.95688319 0.42172540 0.51711354
0.08155642 0.33394245 0.13633588
0.20035857 0.40765973 0.39022208
0.82980198 0.54633779 0.51973737
0.77141702 0.24494819 0.88333787
0.05859186 0.51115030 0.65116736
0.01320911 0.20577336 0.76273216
0.90282390 0.31045014 0.59192675
0.86505031 0.44544425 0.95588796
0.13725028 0.32404497 0.73664566
0.09686445 0.43571232 0.81787082
0.42323613 0.46045446 0.12134850
0.36482922 0.29360035 0.42095225
0.68912737 0.48529207 0.20920116
0.64422150 0.31283398 0.33955117
0.32593899 0.31867299 0.00905329
0.43578743 0.43801135 0.52312161
0.56122456 0.34663333 0.14100403
0.69171863 0.42956679 0.40025885
0.31850131 0.55420480 0.55256689
0.27459377 0.23245450 0.86440125
0.60134262 0.51762461 0.65676866
0.53867809 0.21060845 0.75072823
0.39838959 0.32759632 0.62538378
0.36857225 0.42791940 0.91804589
0.67318633 0.32704372 0.72795173
0.63327961 0.43716540 0.81510198
0.65704219 0.69106082 0.62360926
0.65774720 0.70393175 0.56350833
0.45287272 0.57922942 0.67681710
position of ions in cartesian coordinates (Angst):
7.13042934 10.40404096 1.18205094
6.52636739 4.58329263 4.62792845
1.04662988 8.81959937 2.11993246
0.73197464 5.55072855 3.59845399
6.26162231 6.57820201 0.27927207
7.33269157 8.29242871 5.60409388
0.62497500 6.56634379 1.47750738
1.53536776 8.01585404 4.22893814
6.35885555 10.74269460 5.63252901
5.91144577 4.81644075 9.57296217
0.44899528 10.05079946 7.05686998
0.10122273 4.04614216 8.26592673
6.91842983 6.10441215 6.41486409
6.62896703 8.75881483 10.35920635
1.05176262 6.37172865 7.98322055
0.74228197 8.56745492 8.86347872
3.24330079 9.05396209 1.31508525
2.79572280 5.77309304 4.56196898
5.28085195 9.54234650 2.26716736
4.93673378 6.15128583 3.67980431
2.49770307 6.26609887 0.09811286
3.33948265 8.61266098 5.66920490
4.30071993 6.81588583 1.52809733
5.30070903 8.44661475 4.33770922
2.44070739 10.89738440 5.98831105
2.10423952 4.57077608 9.36774109
4.60814863 10.17810447 7.11757273
4.12794407 4.14121501 8.13583702
3.05289927 6.44155920 6.77744662
2.82440601 8.41422195 9.94910200
5.15869417 6.43069337 7.88900217
4.85288498 8.59602698 8.83347208
5.03498001 13.58839801 6.75821569
5.04038257 13.84148039 6.10688628
3.47040894 11.38944601 7.33484289
--------------------------------------------------------------------------------------------------------
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 254508. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3176. 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 1369
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) : 0.5994349E+03 (-0.3891763E+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 = 9022.59118306
-Hartree energ DENC = -12303.34878540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10085211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01008641
eigenvalues EBANDS = -197.15463177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.43489557 eV
energy without entropy = 599.44498199 energy(sigma->0) = 599.43825771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6880993E+03 (-0.6538778E+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 = 9022.59118306
-Hartree energ DENC = -12303.34878540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10085211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00571390
eigenvalues EBANDS = -885.25827213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.66437227 eV
energy without entropy = -88.65865837 energy(sigma->0) = -88.66246764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7333996E+02 (-0.7156391E+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 = 9022.59118306
-Hartree energ DENC = -12303.34878540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10085211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02691129
eigenvalues EBANDS = -958.57703164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.00432917 eV
energy without entropy = -161.97741788 energy(sigma->0) = -161.99535874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.3045476E+01 (-0.3027283E+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 = 9022.59118306
-Hartree energ DENC = -12303.34878540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10085211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02776877
eigenvalues EBANDS = -961.62164982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.04980484 eV
energy without entropy = -165.02203607 energy(sigma->0) = -165.04054858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1547137E+00 (-0.1546330E+00)
number of electron 136.0000031 magnetization 30.2967536
augmentation part -6.9858319 magnetization 27.0739805
Broyden mixing:
rms(total) = 0.25329E+01 rms(broyden)= 0.25327E+01
rms(prec ) = 0.26695E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12303.34878540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10085211
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02778089
eigenvalues EBANDS = -961.77635138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.20451851 eV
energy without entropy = -165.17673762 energy(sigma->0) = -165.19525821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.2731974E+02 (-0.5798248E+01)
number of electron 136.0000028 magnetization 24.7506000
augmentation part -7.0299368 magnetization 21.2372585
Broyden mixing:
rms(total) = 0.15911E+01 rms(broyden)= 0.15910E+01
rms(prec ) = 0.16761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12410.17022883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.87734867
PAW double counting = 6201.99897300 -5642.50494132
entropy T*S EENTRO = -0.01645867
eigenvalues EBANDS = -843.99374336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.88477710 eV
energy without entropy = -137.86831843 energy(sigma->0) = -137.87929087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.7025860E+03 (-0.6645442E+03)
number of electron 136.0000044 magnetization 24.4958341
augmentation part -7.0547696 magnetization 22.8624161
Broyden mixing:
rms(total) = 0.55220E+01 rms(broyden)= 0.54127E+01
rms(prec ) = 0.57289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
1.0302 0.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12503.99562106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.59499183
PAW double counting = 10025.22076458 -9466.95590210
entropy T*S EENTRO = -0.03942505
eigenvalues EBANDS = -1456.78457418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.47077888 eV
energy without entropy = -840.43135383 energy(sigma->0) = -840.45763720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) : 0.7113758E+03 (-0.2874182E+03)
number of electron 136.0000020 magnetization 21.1182850
augmentation part -7.0575591 magnetization 18.1649364
Broyden mixing:
rms(total) = 0.14520E+01 rms(broyden)= 0.11476E+01
rms(prec ) = 0.11906E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7269
1.4463 0.6709 0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12501.67656711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40524413
PAW double counting = 10147.73678787 -9589.18877860
entropy T*S EENTRO = -0.01866158
eigenvalues EBANDS = -753.22151799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.09501078 eV
energy without entropy = -129.07634919 energy(sigma->0) = -129.08879025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.1213306E+02 (-0.2513506E+01)
number of electron 136.0000023 magnetization 17.6417428
augmentation part -7.0186848 magnetization 15.4133895
Broyden mixing:
rms(total) = 0.89740E+00 rms(broyden)= 0.87995E+00
rms(prec ) = 0.91477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
1.8149 0.7153 0.7153 0.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12521.33614993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.11470950
PAW double counting = 11816.55580901 -11257.84131616
entropy T*S EENTRO = -0.03364571
eigenvalues EBANDS = -742.13702466
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22806619 eV
energy without entropy = -141.19442048 energy(sigma->0) = -141.21685096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7783285E+01 (-0.8035252E+00)
number of electron 136.0000023 magnetization 13.7373907
augmentation part -6.9478897 magnetization 12.0087880
Broyden mixing:
rms(total) = 0.76169E+00 rms(broyden)= 0.76046E+00
rms(prec ) = 0.79194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.2270 0.0638 0.8966 0.8966 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12540.68011860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.84439593
PAW double counting = 12748.36095568 -12191.36401568
entropy T*S EENTRO = -0.02451356
eigenvalues EBANDS = -727.13823376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.01135109 eV
energy without entropy = -148.98683753 energy(sigma->0) = -149.00317990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.3764556E+00 (-0.4562033E+00)
number of electron 136.0000024 magnetization 9.8604954
augmentation part -6.9263213 magnetization 8.8050808
Broyden mixing:
rms(total) = 0.57595E+00 rms(broyden)= 0.57591E+00
rms(prec ) = 0.59590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
2.6366 0.0638 1.0182 1.0182 0.8006 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12565.31506575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.16586261
PAW double counting = 13429.65443369 -12871.56653223
entropy T*S EENTRO = -0.00087477
eigenvalues EBANDS = -702.67287578
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.38780668 eV
energy without entropy = -149.38693191 energy(sigma->0) = -149.38751509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7175368E+01 (-0.7660187E+00)
number of electron 136.0000024 magnetization 7.3387631
augmentation part -6.9232826 magnetization 6.8011825
Broyden mixing:
rms(total) = 0.42943E+00 rms(broyden)= 0.42926E+00
rms(prec ) = 0.44998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
2.9221 1.4682 0.0638 0.7528 0.7528 0.6672 0.6672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12576.96279200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.75600721
PAW double counting = 13666.87887344 -13108.86597595
entropy T*S EENTRO = 0.00268253
eigenvalues EBANDS = -694.53892634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.56317478 eV
energy without entropy = -156.56585730 energy(sigma->0) = -156.56406895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) :-0.1205126E+01 (-0.2783382E+01)
number of electron 136.0000028 magnetization 6.3704568
augmentation part -6.9268735 magnetization 6.2232990
Broyden mixing:
rms(total) = 0.54822E+00 rms(broyden)= 0.54795E+00
rms(prec ) = 0.56587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
3.1257 1.7147 0.0638 0.8229 0.8229 0.6765 0.6765 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12574.79569425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.60188248
PAW double counting = 13452.23505405 -12896.50864287
entropy T*S EENTRO = 0.00173991
eigenvalues EBANDS = -692.77784602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.76830091 eV
energy without entropy = -157.77004082 energy(sigma->0) = -157.76888088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7921478E+01 (-0.3191122E+01)
number of electron 136.0000022 magnetization 4.6485179
augmentation part -6.9054247 magnetization 4.6386002
Broyden mixing:
rms(total) = 0.43138E+00 rms(broyden)= 0.43091E+00
rms(prec ) = 0.45915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
3.3956 2.0432 0.9508 0.9508 0.0638 0.6135 0.6135 0.6600 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12570.57771952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.13727809
PAW double counting = 13331.20820857 -12772.48839605
entropy T*S EENTRO = 0.01060062
eigenvalues EBANDS = -706.38416544
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.68977914 eV
energy without entropy = -165.70037977 energy(sigma->0) = -165.69331268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.6277833E+00 (-0.7476650E+00)
number of electron 136.0000025 magnetization 1.5297434
augmentation part -6.8944672 magnetization 1.6273276
Broyden mixing:
rms(total) = 0.28824E+00 rms(broyden)= 0.28818E+00
rms(prec ) = 0.30293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
5.0771 2.5864 1.1102 1.1102 0.0638 0.7013 0.7013 0.6734 0.6129 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12561.95315044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.44393964
PAW double counting = 13076.88439921 -12518.68737633
entropy T*S EENTRO = 0.02646405
eigenvalues EBANDS = -712.82293003
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.31756241 eV
energy without entropy = -166.34402646 energy(sigma->0) = -166.32638376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.5400370E+01 (-0.4413706E+00)
number of electron 136.0000025 magnetization 1.3676834
augmentation part -6.8891672 magnetization 1.3506635
Broyden mixing:
rms(total) = 0.27126E+00 rms(broyden)= 0.27125E+00
rms(prec ) = 0.28161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
5.4454 2.4542 1.2659 1.0020 0.8252 0.8252 0.0638 0.6721 0.5613 0.5613
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12547.20911995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.54437308
PAW double counting = 12789.17522651 -12232.07049800
entropy T*S EENTRO = 0.02364915
eigenvalues EBANDS = -728.77178814
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.71793276 eV
energy without entropy = -171.74158191 energy(sigma->0) = -171.72581581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.6017405E+01 (-0.1634962E+01)
number of electron 136.0000020 magnetization 1.3727714
augmentation part -6.8781416 magnetization 1.3249249
Broyden mixing:
rms(total) = 0.62780E+00 rms(broyden)= 0.62727E+00
rms(prec ) = 0.65170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
5.4128 2.4033 1.1840 1.1840 0.8657 0.8657 0.0638 0.6771 0.5284 0.5284
0.1665 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12546.06384501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.15534195
PAW double counting = 12878.44856109 -12320.93251123
entropy T*S EENTRO = 0.02592820
eigenvalues EBANDS = -735.73709966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.73533780 eV
energy without entropy = -177.76126600 energy(sigma->0) = -177.74398054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) : 0.2807340E+01 (-0.5788075E+00)
number of electron 136.0000023 magnetization 1.0433379
augmentation part -6.8897306 magnetization 1.0001701
Broyden mixing:
rms(total) = 0.35560E+00 rms(broyden)= 0.35542E+00
rms(prec ) = 0.37610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
5.8712 2.6222 1.2878 1.2878 0.9470 0.9470 0.0638 0.5780 0.5780 0.6369
0.6369 0.1659 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12545.91410976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.27255451
PAW double counting = 12896.49559167 -12339.11159401
entropy T*S EENTRO = 0.02641422
eigenvalues EBANDS = -732.83071628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.92799792 eV
energy without entropy = -174.95441213 energy(sigma->0) = -174.93680266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9242581E+01 (-0.1482926E+03)
number of electron 136.0000029 magnetization 1.0199741
augmentation part -6.9203967 magnetization 0.9693222
Broyden mixing:
rms(total) = 0.68935E+00 rms(broyden)= 0.68893E+00
rms(prec ) = 0.73785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
5.7907 2.8172 1.5222 1.1750 0.9319 0.9319 0.6624 0.6624 0.5570 0.5570
0.0638 0.2315 0.1662 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12538.05675502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.93769750
PAW double counting = 12796.50761768 -12243.01052410
entropy T*S EENTRO = 0.02920751
eigenvalues EBANDS = -726.89623600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.68541667 eV
energy without entropy = -165.71462417 energy(sigma->0) = -165.69515250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.8545788E+01 (-0.9321495E+01)
number of electron 136.0000023 magnetization 0.8531606
augmentation part -6.8991280 magnetization 0.8204939
Broyden mixing:
rms(total) = 0.31218E+00 rms(broyden)= 0.31178E+00
rms(prec ) = 0.33111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
5.8685 2.9899 1.9495 0.9140 0.9140 0.9682 0.6819 0.6819 0.6059 0.6059
0.0638 0.3569 0.2379 0.1663 0.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12534.33728656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.11563376
PAW double counting = 12761.77585891 -12204.15884146
entropy T*S EENTRO = 0.02634231
eigenvalues EBANDS = -743.10061534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.23120514 eV
energy without entropy = -174.25754745 energy(sigma->0) = -174.23998591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.4393330E+01 (-0.4614477E+01)
number of electron 136.0000027 magnetization 0.6321682
augmentation part -6.9085266 magnetization 0.6120621
Broyden mixing:
rms(total) = 0.31871E+00 rms(broyden)= 0.31830E+00
rms(prec ) = 0.33001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
6.3497 2.7691 1.6765 0.8782 0.8782 0.9153 0.9153 0.7203 0.5509 0.5003
0.4635 0.4635 0.0638 0.1662 0.2164 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12529.97646841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.33886873
PAW double counting = 12775.65384129 -12218.69246891
entropy T*S EENTRO = 0.02647744
eigenvalues EBANDS = -742.18935896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.83787553 eV
energy without entropy = -169.86435298 energy(sigma->0) = -169.84670135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.4004576E+01 (-0.1668612E+01)
number of electron 136.0000024 magnetization 0.3891745
augmentation part -6.9033003 magnetization 0.3712429
Broyden mixing:
rms(total) = 0.21042E+00 rms(broyden)= 0.21018E+00
rms(prec ) = 0.22148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
6.5992 2.8336 1.8849 1.0993 1.0993 0.8714 0.8714 0.6654 0.6654 0.5456
0.0638 0.4283 0.4283 0.4142 0.1662 0.2030 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12530.12585695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.26560127
PAW double counting = 12764.45555816 -12207.40313083
entropy T*S EENTRO = 0.02610905
eigenvalues EBANDS = -746.20850090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84245198 eV
energy without entropy = -173.86856102 energy(sigma->0) = -173.85115499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.6213376E+00 (-0.7063362E-01)
number of electron 136.0000025 magnetization 0.2734870
augmentation part -6.9097054 magnetization 0.2686507
Broyden mixing:
rms(total) = 0.16195E+00 rms(broyden)= 0.16194E+00
rms(prec ) = 0.17189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
6.6977 2.7170 2.1475 1.4730 1.0419 0.8803 0.8803 0.7163 0.4670 0.4670
0.6293 0.5314 0.5314 0.4797 0.0638 0.1662 0.2041 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12525.33528009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46807613
PAW double counting = 12749.01235887 -12192.04555171
entropy T*S EENTRO = 0.02611336
eigenvalues EBANDS = -750.08964940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.22111433 eV
energy without entropy = -173.24722770 energy(sigma->0) = -173.22981879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6020303E+01 (-0.1320169E+02)
number of electron 136.0000029 magnetization 0.2755852
augmentation part -6.9319481 magnetization 0.2714362
Broyden mixing:
rms(total) = 0.65067E+00 rms(broyden)= 0.65046E+00
rms(prec ) = 0.70296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
6.6971 2.7173 2.1530 1.4677 1.0410 0.8780 0.8780 0.7193 0.4691 0.4691
0.6313 0.5335 0.5335 0.4735 0.0638 0.1662 0.2041 0.0913 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12521.97766908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60627715
PAW double counting = 12731.58179296 -12179.00913915
entropy T*S EENTRO = 0.02658511
eigenvalues EBANDS = -742.89507498
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.20081153 eV
energy without entropy = -167.22739664 energy(sigma->0) = -167.20967323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1794057E+01 (-0.1434963E+01)
number of electron 136.0000029 magnetization 0.2728068
augmentation part -6.9387543 magnetization 0.3477528
Broyden mixing:
rms(total) = 0.74141E+00 rms(broyden)= 0.74139E+00
rms(prec ) = 0.81149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
6.6955 2.7149 2.1667 1.4545 1.0506 0.8774 0.8774 0.7149 0.4680 0.4680
0.6328 0.5347 0.5347 0.4722 0.0638 0.1662 0.2041 0.0913 0.0204 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9022.59118306
-Hartree energ DENC = -12522.02654105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60800237
PAW double counting = 12732.37167177 -12183.46957064
entropy T*S EENTRO = 0.03147615
eigenvalues EBANDS = -740.97287360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.99486899 eV
energy without entropy = -169.02634514 energy(sigma->0) = -169.00536104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
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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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