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 2024.09.01 05:49:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.931 0.530 0.110- 19 2.31 14 2.39 3 2.43
2 0.851 0.234 0.426- 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 0.095 0.283 0.332- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.818 0.335 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.956 0.422 0.516- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.64
7 0.082 0.335 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.201 0.408 0.391- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.66
9 0.828 0.547 0.521- 11 2.36 27 2.36 6 2.64
10 0.772 0.245 0.883- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.057 0.511 0.651- 16 2.36 9 2.36 6 2.41 25 2.41
12 0.013 0.207 0.762- 26 2.34 10 2.40 15 2.53
13 0.903 0.311 0.591- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.446 0.957- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.325 0.736- 29 2.34 16 2.39 13 2.40 26 2.50 12 2.53
16 0.098 0.436 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.423 0.462 0.121- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.364 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.689 0.486 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.314 0.340- 23 2.35 18 2.35 24 2.40 2 2.43
21 0.325 0.319 0.009- 26 2.34 7 2.34 23 2.38 30 2.38
22 0.437 0.438 0.523- 24 2.37 8 2.38 29 2.45 27 2.47 25 2.49
23 0.561 0.348 0.140- 5 2.34 20 2.35 21 2.38 17 2.48
24 0.692 0.430 0.400- 19 2.34 22 2.37 6 2.39 20 2.40
25 0.316 0.555 0.552- 35 1.77 11 2.41 22 2.49 27 2.55
26 0.274 0.233 0.864- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.599 0.518 0.657- 35 1.68 32 2.35 9 2.36 22 2.47 25 2.55
28 0.538 0.212 0.750- 10 2.39 26 2.41 31 2.52
29 0.399 0.328 0.625- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.368 0.428 0.918- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.674 0.328 0.728- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.52
32 0.633 0.438 0.816- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.665 0.680 0.626- 34 0.75
34 0.658 0.695 0.562- 33 0.75
35 0.450 0.580 0.676- 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)
0.931219640 0.529748920 0.110123520
0.851368760 0.233787310 0.426372240
0.137318410 0.448957470 0.196067980
0.095353080 0.283186170 0.332110640
0.818287710 0.334942310 0.026370390
0.955883500 0.422436130 0.516119130
0.082121380 0.334608160 0.136635800
0.200841600 0.408055140 0.390858860
0.828172320 0.547322840 0.520781680
0.771914690 0.245469240 0.882957250
0.057266680 0.511449280 0.651260900
0.013495350 0.206530090 0.761807230
0.903122910 0.311208210 0.591264620
0.865579610 0.446051280 0.956588320
0.137346760 0.324827540 0.736136770
0.097607700 0.436311330 0.818391470
0.422943080 0.461637180 0.120774490
0.364491690 0.293437670 0.421385590
0.688752460 0.485796110 0.209050650
0.643348940 0.313946330 0.339805730
0.324913260 0.319246580 0.008579370
0.436945830 0.438210820 0.523143680
0.561270300 0.347874670 0.140477070
0.691756330 0.429918630 0.399644940
0.316416930 0.554612630 0.551673020
0.274204500 0.233129740 0.863873880
0.599257320 0.518068110 0.657112230
0.538349300 0.211566810 0.750442550
0.398736740 0.328100850 0.625482650
0.368203670 0.428314250 0.918491450
0.673711290 0.327906860 0.728016710
0.632804180 0.437839960 0.815870430
0.664750860 0.679775180 0.625876000
0.657933960 0.694633990 0.561961650
0.449769540 0.579764350 0.676383330
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)
0.93121964 0.52974892 0.11012352
0.85136876 0.23378731 0.42637224
0.13731841 0.44895747 0.19606798
0.09535308 0.28318617 0.33211064
0.81828771 0.33494231 0.02637039
0.95588350 0.42243613 0.51611913
0.08212138 0.33460816 0.13663580
0.20084160 0.40805514 0.39085886
0.82817232 0.54732284 0.52078168
0.77191469 0.24546924 0.88295725
0.05726668 0.51144928 0.65126090
0.01349535 0.20653009 0.76180723
0.90312291 0.31120821 0.59126462
0.86557961 0.44605128 0.95658832
0.13734676 0.32482754 0.73613677
0.09760770 0.43631133 0.81839147
0.42294308 0.46163718 0.12077449
0.36449169 0.29343767 0.42138559
0.68875246 0.48579611 0.20905065
0.64334894 0.31394633 0.33980573
0.32491326 0.31924658 0.00857937
0.43694583 0.43821082 0.52314368
0.56127030 0.34787467 0.14047707
0.69175633 0.42991863 0.39964494
0.31641693 0.55461263 0.55167302
0.27420450 0.23312974 0.86387388
0.59925732 0.51806811 0.65711223
0.53834930 0.21156681 0.75044255
0.39873674 0.32810085 0.62548265
0.36820367 0.42831425 0.91849145
0.67371129 0.32790686 0.72801671
0.63280418 0.43783996 0.81587043
0.66475086 0.67977518 0.62587600
0.65793396 0.69463399 0.56196165
0.44976954 0.57976435 0.67638333
position of ions in cartesian coordinates (Angst):
7.13602922 10.41650599 1.19343722
6.52412394 4.59698326 4.62070682
1.05228471 8.82789563 2.12483968
0.73070019 5.56831798 3.59916935
6.27062055 6.58600414 0.28578277
7.32503085 8.30640387 5.59331720
0.62930435 6.57943371 1.48075769
1.53906926 8.02362902 4.23583909
6.34636731 10.76206374 5.64384647
5.91525946 4.82668621 9.56883729
0.43884030 10.05667834 7.05788370
0.10341622 4.06102181 8.25590302
6.92072117 6.11931815 6.40768842
6.63302311 8.77075092 10.36679634
1.05250196 6.38711640 7.97770557
0.74797757 8.57923331 8.86912114
3.24105512 9.07721803 1.30886455
2.79313627 5.76989425 4.56666520
5.27797898 9.55225749 2.26553625
4.93004726 6.17315808 3.68256305
2.48984280 6.27737743 0.09297686
3.34835959 8.61658317 5.66944408
4.30107044 6.84029442 1.52238653
5.30099793 8.45353301 4.33105612
2.42473458 10.90540360 5.97862395
2.10125650 4.58405339 9.36202584
4.59216877 10.18682505 7.12129609
4.12542452 4.16005934 8.13274103
3.05555951 6.45147982 6.77851810
2.82158154 8.42198593 9.95393065
5.16271699 6.44766538 7.88970637
4.84924171 8.60929092 8.84179998
5.09405232 13.36648734 6.78278094
5.04181373 13.65865761 6.09012451
3.44662896 11.39996439 7.33014201
--------------------------------------------------------------------------------------------------------
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 254504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1471 (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) : 0.5991507E+03 (-0.3891577E+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 = 9054.62124904
-Hartree energ DENC = -12336.39035456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08007910
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01004815
eigenvalues EBANDS = -196.44816790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.15066754 eV
energy without entropy = 599.16071569 energy(sigma->0) = 599.15401692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.6884744E+03 (-0.6543452E+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 = 9054.62124904
-Hartree energ DENC = -12336.39035456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08007910
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00887267
eigenvalues EBANDS = -884.92370626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32369534 eV
energy without entropy = -89.31482267 energy(sigma->0) = -89.32073778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7323022E+02 (-0.7145936E+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 = 9054.62124904
-Hartree energ DENC = -12336.39035456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08007910
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02664916
eigenvalues EBANDS = -958.13615471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.55392028 eV
energy without entropy = -162.52727113 energy(sigma->0) = -162.54503723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.2986468E+01 (-0.2968926E+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 = 9054.62124904
-Hartree energ DENC = -12336.39035456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08007910
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02752016
eigenvalues EBANDS = -961.12175186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.54038843 eV
energy without entropy = -165.51286828 energy(sigma->0) = -165.53121505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1523816E+00 (-0.1522997E+00)
number of electron 136.0000014 magnetization 30.2936965
augmentation part -6.9879717 magnetization 27.0885027
Broyden mixing:
rms(total) = 0.25320E+01 rms(broyden)= 0.25318E+01
rms(prec ) = 0.26667E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12336.39035456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08007910
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02754562
eigenvalues EBANDS = -961.27410798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.69277002 eV
energy without entropy = -165.66522440 energy(sigma->0) = -165.68358815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.2337791E+04 (-0.2232515E+04)
number of electron 136.0000036 magnetization 29.9526288
augmentation part -6.9563108 magnetization 20.3098122
Broyden mixing:
rms(total) = 0.63702E+01 rms(broyden)= 0.62425E+01
rms(prec ) = 0.65111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0696
0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12441.48148218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.88757496
PAW double counting = 6203.17522715 -5643.60009196
entropy T*S EENTRO = 0.00203022
eigenvalues EBANDS = -3210.40062155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2503.48347655 eV
energy without entropy = -2503.48550677 energy(sigma->0) = -2503.48415329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.2641372E+05 (-0.2896691E+05)
number of electron 136.0000047 magnetization 29.7308962
augmentation part -7.1499687 magnetization 26.8081789
Broyden mixing:
rms(total) = 0.76388E+01 rms(broyden)= 0.73156E+01
rms(prec ) = 0.75884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0638
0.0638 0.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12436.03660881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.22671155
PAW double counting = 6547.48662118 -5987.77370138
entropy T*S EENTRO = -0.02859119
eigenvalues EBANDS = -29634.33755021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28917.20750522 eV
energy without entropy = -28917.17891403 energy(sigma->0) = -28917.19797482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.2878920E+05 (-0.6774263E+03)
number of electron 136.0000005 magnetization 25.2546339
augmentation part -7.0570875 magnetization 21.4646613
Broyden mixing:
rms(total) = 0.22496E+01 rms(broyden)= 0.16503E+01
rms(prec ) = 0.16921E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3373
0.8510 0.0910 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12434.31896794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.65106921
PAW double counting = 6717.36473081 -6156.80918355
entropy T*S EENTRO = -0.00460537
eigenvalues EBANDS = -851.30124273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.01130126 eV
energy without entropy = -128.00669589 energy(sigma->0) = -128.00976614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2925391E+03 (-0.2205322E+03)
number of electron 136.0000033 magnetization 22.4776183
augmentation part -7.0000800 magnetization 20.4980636
Broyden mixing:
rms(total) = 0.56541E+01 rms(broyden)= 0.55478E+01
rms(prec ) = 0.58000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4233
1.1627 0.3816 0.0744 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12479.25575619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.97970448
PAW double counting = 10115.65153072 -9555.98601607
entropy T*S EENTRO = -0.03344225
eigenvalues EBANDS = -1095.65603168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.55038321 eV
energy without entropy = -420.51694096 energy(sigma->0) = -420.53923579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.2877578E+03 (-0.3125225E+03)
number of electron 136.0000005 magnetization 18.5833951
augmentation part -7.0106997 magnetization 16.3577370
Broyden mixing:
rms(total) = 0.14161E+01 rms(broyden)= 0.11171E+01
rms(prec ) = 0.11452E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
1.7421 0.5667 0.3128 0.0739 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12506.19992111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.67113775
PAW double counting = 11964.01159879 -11405.54652461
entropy T*S EENTRO = -0.00236628
eigenvalues EBANDS = -785.09327744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.79259166 eV
energy without entropy = -132.79022538 energy(sigma->0) = -132.79180290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1011155E+02 (-0.2339807E+01)
number of electron 136.0000004 magnetization 15.5636339
augmentation part -7.0473984 magnetization 13.4744904
Broyden mixing:
rms(total) = 0.82642E+00 rms(broyden)= 0.80821E+00
rms(prec ) = 0.83006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
1.9467 0.9598 0.6391 0.3484 0.0740 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12533.51839791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.89292652
PAW double counting = 13995.26582478 -13437.32587225
entropy T*S EENTRO = -0.00680840
eigenvalues EBANDS = -764.13499638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90413994 eV
energy without entropy = -142.89733154 energy(sigma->0) = -142.90187047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3358336E+01 (-0.2492166E+01)
number of electron 136.0000006 magnetization 14.5030744
augmentation part -7.0296715 magnetization 13.0713158
Broyden mixing:
rms(total) = 0.80458E+00 rms(broyden)= 0.80374E+00
rms(prec ) = 0.86385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
2.0794 0.7241 0.7241 0.0740 0.0740 0.3296 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12541.44731114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.89903301
PAW double counting = 14009.74391552 -13451.85824377
entropy T*S EENTRO = -0.00079142
eigenvalues EBANDS = -755.51004914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.26247622 eV
energy without entropy = -146.26168481 energy(sigma->0) = -146.26221242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.3399566E+01 (-0.1319154E+01)
number of electron 136.0000006 magnetization 10.6914422
augmentation part -6.9725234 magnetization 9.3074387
Broyden mixing:
rms(total) = 0.75662E+00 rms(broyden)= 0.75656E+00
rms(prec ) = 0.76987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
2.2548 1.0333 1.0333 0.6335 0.0740 0.0740 0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12547.24483638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.87150812
PAW double counting = 14201.34738320 -13643.50912618
entropy T*S EENTRO = -0.00680989
eigenvalues EBANDS = -753.08618181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.66204244 eV
energy without entropy = -149.65523255 energy(sigma->0) = -149.65977248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7768656E+01 (-0.4333069E+00)
number of electron 136.0000006 magnetization 6.5617585
augmentation part -6.9482208 magnetization 5.7587857
Broyden mixing:
rms(total) = 0.69948E+00 rms(broyden)= 0.69946E+00
rms(prec ) = 0.70945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.5482 1.5829 0.9296 0.0740 0.0740 0.6424 0.6424 0.3389 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12554.85431013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.68734097
PAW double counting = 14038.75183845 -13480.92411724
entropy T*S EENTRO = 0.01011758
eigenvalues EBANDS = -749.43592244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.43069802 eV
energy without entropy = -157.44081560 energy(sigma->0) = -157.43407054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.7319343E+01 (-0.5196200E+00)
number of electron 136.0000006 magnetization 3.4556342
augmentation part -6.9181418 magnetization 3.3125377
Broyden mixing:
rms(total) = 0.57875E+00 rms(broyden)= 0.57874E+00
rms(prec ) = 0.59101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
4.2436 2.0148 0.9870 0.0740 0.0740 0.8089 0.6944 0.5919 0.3380 0.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12557.59774930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.54781172
PAW double counting = 13742.03986072 -13184.11759362
entropy T*S EENTRO = 0.00028952
eigenvalues EBANDS = -749.23607344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.75004110 eV
energy without entropy = -164.75033063 energy(sigma->0) = -164.75013761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5137436E+01 (-0.3886980E+00)
number of electron 136.0000007 magnetization 2.4154842
augmentation part -6.8928894 magnetization 2.4833293
Broyden mixing:
rms(total) = 0.46006E+00 rms(broyden)= 0.46005E+00
rms(prec ) = 0.47465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
4.9693 2.1836 0.9886 0.9886 0.0740 0.0740 0.6819 0.6819 0.6319 0.3396
0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12555.49958513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.79986914
PAW double counting = 13480.86410919 -12922.80760582
entropy T*S EENTRO = 0.02595422
eigenvalues EBANDS = -753.37951725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.88747720 eV
energy without entropy = -169.91343142 energy(sigma->0) = -169.89612860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.2271629E+01 (-0.1688185E+00)
number of electron 136.0000007 magnetization 1.7693958
augmentation part -6.8939771 magnetization 1.7690932
Broyden mixing:
rms(total) = 0.36900E+00 rms(broyden)= 0.36900E+00
rms(prec ) = 0.38188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
5.4984 2.3541 1.3402 1.3402 0.0740 0.0740 0.7720 0.7720 0.6127 0.6127
0.3393 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12550.09008502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.45114729
PAW double counting = 13282.87043170 -12724.73003565
entropy T*S EENTRO = 0.02480799
eigenvalues EBANDS = -759.49211479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.15910632 eV
energy without entropy = -172.18391432 energy(sigma->0) = -172.16737565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1290718E+01 (-0.8266838E-01)
number of electron 136.0000006 magnetization 1.1500588
augmentation part -6.9154653 magnetization 1.1016442
Broyden mixing:
rms(total) = 0.29754E+00 rms(broyden)= 0.29754E+00
rms(prec ) = 0.30882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
5.9138 2.5392 1.6087 1.6087 0.0740 0.0740 0.7860 0.7860 0.6476 0.6476
0.5941 0.3394 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12541.84870193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.58754928
PAW double counting = 13076.66364691 -12518.45745562
entropy T*S EENTRO = 0.02582460
eigenvalues EBANDS = -767.95462618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.44982477 eV
energy without entropy = -173.47564938 energy(sigma->0) = -173.45843298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.3419366E+04 (-0.3298713E+04)
number of electron 136.0000049 magnetization 1.1360152
augmentation part -6.9269463 magnetization 0.3973733
Broyden mixing:
rms(total) = 0.63103E+01 rms(broyden)= 0.61351E+01
rms(prec ) = 0.63293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
5.9667 2.5078 1.5920 1.5920 0.0740 0.0740 0.7841 0.7841 0.6523 0.6523
0.5912 0.3394 0.4158 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12535.13931433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.31312806
PAW double counting = 12929.11248984 -12364.04751357
entropy T*S EENTRO = -0.03089907
eigenvalues EBANDS = -4200.10622876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3592.81555721 eV
energy without entropy = -3592.78465814 energy(sigma->0) = -3592.80525752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.3424469E+04 (-0.4650075E+03)
number of electron 136.0000005 magnetization 1.0571338
augmentation part -6.8650150 magnetization 1.1044436
Broyden mixing:
rms(total) = 0.13593E+01 rms(broyden)= 0.67831E+00
rms(prec ) = 0.69774E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
6.0841 2.3153 1.7155 1.7155 0.7097 0.7097 0.6791 0.6727 0.6727 0.4154
0.3394 0.0740 0.0740 0.0895 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12535.47937105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.13588627
PAW double counting = 12913.11470717 -12355.04564847
entropy T*S EENTRO = 0.02380095
eigenvalues EBANDS = -772.53318891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.34654984 eV
energy without entropy = -168.37035079 energy(sigma->0) = -168.35448349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.6871505E+01 (-0.2892867E+01)
number of electron 136.0000006 magnetization 0.8110034
augmentation part -6.9179797 magnetization 0.7638260
Broyden mixing:
rms(total) = 0.45636E+00 rms(broyden)= 0.39042E+00
rms(prec ) = 0.40115E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
6.1275 2.3518 1.7552 1.7552 0.7572 0.7572 0.6770 0.6770 0.5930 0.0740
0.0740 0.3394 0.4162 0.1883 0.1883 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12534.86414359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.04909130
PAW double counting = 13034.33620906 -12476.24355227
entropy T*S EENTRO = 0.02581390
eigenvalues EBANDS = -776.13232716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.21805463 eV
energy without entropy = -175.24386853 energy(sigma->0) = -175.22665926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.3145623E+01 (-0.8986534E+00)
number of electron 136.0000007 magnetization 0.6593416
augmentation part -6.9248273 magnetization 0.6310412
Broyden mixing:
rms(total) = 0.24413E+00 rms(broyden)= 0.23924E+00
rms(prec ) = 0.25051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
6.6264 2.2028 2.2028 1.7059 1.0185 0.7757 0.7757 0.6460 0.6460 0.0740
0.0740 0.5229 0.4202 0.3392 0.2518 0.1767 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12532.41006935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49395569
PAW double counting = 12932.84143457 -12375.58520765
entropy T*S EENTRO = 0.02535964
eigenvalues EBANDS = -774.15902963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.07243138 eV
energy without entropy = -172.09779102 energy(sigma->0) = -172.08088459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.9392529E+03 (-0.8820310E+03)
number of electron 136.0000016 magnetization 0.6595363
augmentation part -6.8054944 magnetization 1.0512668
Broyden mixing:
rms(total) = 0.74097E+01 rms(broyden)= 0.73364E+01
rms(prec ) = 0.75920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
6.6270 2.1970 2.1970 1.7169 1.0162 0.7750 0.7750 0.6456 0.6456 0.0740
0.0740 0.5205 0.4203 0.3392 0.2518 0.1769 0.0004 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12531.18133354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57240329
PAW double counting = 13009.61081161 -12450.98215955
entropy T*S EENTRO = -0.00557761
eigenvalues EBANDS = -1715.90370232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1111.32532797 eV
energy without entropy = -1111.31975036 energy(sigma->0) = -1111.32346877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) : 0.9488339E+03 (-0.1777875E+04)
number of electron 136.0000009 magnetization 0.7324770
augmentation part -6.9380055 magnetization -0.9327014
Broyden mixing:
rms(total) = 0.11340E+01 rms(broyden)= 0.78049E+00
rms(prec ) = 0.87175E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
6.6329 2.1984 2.1984 1.7265 1.0104 0.7748 0.7748 0.6482 0.6482 0.5210
0.4206 0.3392 0.0740 0.0740 0.2591 0.1742 0.0070 0.0002 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12531.34166290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.56513510
PAW double counting = 13009.52449988 -12450.96003358
entropy T*S EENTRO = -0.02987538
eigenvalues EBANDS = -769.82823041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.49140076 eV
energy without entropy = -162.46152538 energy(sigma->0) = -162.48144230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9043047E+01 (-0.2786742E+01)
number of electron 136.0000007 magnetization 0.4731704
augmentation part -6.9237128 magnetization 0.4586504
Broyden mixing:
rms(total) = 0.32815E+00 rms(broyden)= 0.27858E+00
rms(prec ) = 0.28861E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
6.6520 2.2295 2.2295 1.6516 1.0308 0.7792 0.7792 0.6457 0.6457 0.5218
0.4206 0.3392 0.0740 0.0740 0.2629 0.1715 0.0475 0.0475 0.0019 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12531.88924501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25269222
PAW double counting = 13066.59916819 -12509.01259952
entropy T*S EENTRO = 0.02917819
eigenvalues EBANDS = -774.71729385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.53444750 eV
energy without entropy = -171.56362569 energy(sigma->0) = -171.54417356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1918570E+01 (-0.8494906E+00)
number of electron 136.0000006 magnetization 0.4489019
augmentation part -6.9216517 magnetization 0.4413171
Broyden mixing:
rms(total) = 0.21633E+00 rms(broyden)= 0.21350E+00
rms(prec ) = 0.22148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
6.9404 2.4231 2.4231 1.2737 1.2737 0.8265 0.8265 0.6661 0.6661 0.5447
0.4200 0.3393 0.3645 0.3645 0.0740 0.0740 0.1989 0.1989 0.0620 0.0002
0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12529.54488978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57018615
PAW double counting = 13114.87503427 -12556.34593892
entropy T*S EENTRO = 0.02482369
eigenvalues EBANDS = -779.60089746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.45301761 eV
energy without entropy = -173.47784130 energy(sigma->0) = -173.46129217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) : 0.1224866E+01 (-0.3907752E+00)
number of electron 136.0000007 magnetization 0.4733571
augmentation part -6.9271683 magnetization 0.4696789
Broyden mixing:
rms(total) = 0.22221E+00 rms(broyden)= 0.22209E+00
rms(prec ) = 0.23322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
7.0950 2.6468 2.6468 1.1893 1.1893 0.9435 0.9435 0.6521 0.6521 0.6024
0.6024 0.5094 0.4152 0.3394 0.0740 0.0740 0.2372 0.2372 0.1916 0.0630
0.0002 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.62124904
-Hartree energ DENC = -12528.74140351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68861848
PAW double counting = 13090.09059378 -12533.17647753
entropy T*S EENTRO = 0.02483946
eigenvalues EBANDS = -777.44612246
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22815202 eV
energy without entropy = -172.25299147 energy(sigma->0) = -172.23643183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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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