vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 11:24:31
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 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.094 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.63
5 0.818 0.333 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.519- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.37 4 2.63 18 2.63
9 0.832 0.545 0.521- 11 2.36 27 2.37 6 2.61
10 0.772 0.244 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.062 0.511 0.653- 16 2.36 9 2.36 6 2.42 25 2.42
12 0.015 0.205 0.762- 26 2.35 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.422 0.462 0.122- 19 2.29 30 2.33 3 2.35 23 2.50
18 0.365 0.291 0.421- 4 2.29 29 2.33 20 2.35 8 2.63
19 0.689 0.483 0.208- 17 2.29 1 2.31 24 2.34
20 0.644 0.313 0.341- 23 2.34 18 2.35 24 2.40 2 2.43
21 0.327 0.318 0.011- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 29 2.45 27 2.46 25 2.50
23 0.563 0.347 0.142- 5 2.34 20 2.34 21 2.38 17 2.50
24 0.693 0.429 0.401- 19 2.34 22 2.38 6 2.40 20 2.40
25 0.318 0.556 0.550- 35 1.74 11 2.42 22 2.50 27 2.55
26 0.275 0.232 0.866- 21 2.34 12 2.35 28 2.40 15 2.51
27 0.599 0.516 0.654- 35 1.68 32 2.36 9 2.37 22 2.46 25 2.55
28 0.538 0.209 0.752- 10 2.38 26 2.40 31 2.53
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.427 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.437 0.814- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.651 0.701 0.624- 34 0.74
34 0.666 0.713 0.561- 33 0.74
35 0.453 0.580 0.672- 27 1.68 25 1.74
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.929778930 0.527929410 0.107756020
0.851335980 0.233055740 0.428185410
0.135838520 0.448085910 0.196108190
0.094185360 0.283140160 0.333791470
0.818203000 0.332984750 0.026585170
0.957417180 0.421522570 0.518575490
0.082082180 0.333408630 0.137279330
0.198981030 0.406749020 0.390407800
0.832474060 0.545198160 0.520945420
0.771890700 0.243848280 0.882427100
0.061691620 0.510776540 0.652751060
0.015073110 0.205469030 0.761871540
0.902021110 0.310361170 0.593312730
0.864101940 0.443773120 0.954918700
0.138681090 0.323352730 0.736864280
0.098241650 0.434625390 0.818969900
0.421728720 0.461558110 0.121783980
0.364933440 0.290776910 0.421358780
0.689468480 0.483060740 0.208174240
0.643604110 0.312916460 0.341296400
0.326607350 0.317683160 0.010855150
0.434420180 0.437853740 0.520848050
0.562920140 0.347306450 0.142315470
0.692978530 0.429142170 0.400807900
0.317714810 0.555544120 0.549995440
0.275152330 0.231573900 0.865655090
0.598890610 0.516482350 0.653778610
0.538273600 0.209160620 0.751891140
0.397413680 0.328113550 0.623657040
0.368312980 0.426738190 0.919973860
0.670047190 0.326265410 0.727870060
0.630734820 0.436627110 0.814308310
0.650729030 0.700711050 0.624229850
0.666431360 0.713288940 0.560710580
0.453101540 0.579588580 0.671632660
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)
0.92977893 0.52792941 0.10775602
0.85133598 0.23305574 0.42818541
0.13583852 0.44808591 0.19610819
0.09418536 0.28314016 0.33379147
0.81820300 0.33298475 0.02658517
0.95741718 0.42152257 0.51857549
0.08208218 0.33340863 0.13727933
0.19898103 0.40674902 0.39040780
0.83247406 0.54519816 0.52094542
0.77189070 0.24384828 0.88242710
0.06169162 0.51077654 0.65275106
0.01507311 0.20546903 0.76187154
0.90202111 0.31036117 0.59331273
0.86410194 0.44377312 0.95491870
0.13868109 0.32335273 0.73686428
0.09824165 0.43462539 0.81896990
0.42172872 0.46155811 0.12178398
0.36493344 0.29077691 0.42135878
0.68946848 0.48306074 0.20817424
0.64360411 0.31291646 0.34129640
0.32660735 0.31768316 0.01085515
0.43442018 0.43785374 0.52084805
0.56292014 0.34730645 0.14231547
0.69297853 0.42914217 0.40080790
0.31771481 0.55554412 0.54999544
0.27515233 0.23157390 0.86565509
0.59889061 0.51648235 0.65377861
0.53827360 0.20916062 0.75189114
0.39741368 0.32811355 0.62365704
0.36831298 0.42673819 0.91997386
0.67004719 0.32626541 0.72787006
0.63073482 0.43662711 0.81430831
0.65072903 0.70071105 0.62422985
0.66643136 0.71328894 0.56071058
0.45310154 0.57958858 0.67163266
position of ions in cartesian coordinates (Angst):
7.12498892 10.38072878 1.16778001
6.52387275 4.58259832 4.64035662
1.04094416 8.81075806 2.12527544
0.72175183 5.56741328 3.61738495
6.26997141 6.54751244 0.28811040
7.33678359 8.28844045 5.61993741
0.62900395 6.55584723 1.48773179
1.52481153 7.99794666 4.23095083
6.37933197 10.72028594 5.64562096
5.91507562 4.79481311 9.56309191
0.47274905 10.04345018 7.07403295
0.11550675 4.04015808 8.25659997
6.91227797 6.10266272 6.42988432
6.62169958 8.72595524 10.34870223
1.06272706 6.35811707 7.98558979
0.75283559 8.54608251 8.87538974
3.23174935 9.07566327 1.31980466
2.79652144 5.71757546 4.56637465
5.28346591 9.49847164 2.25603836
4.93200266 6.15290764 3.69871782
2.50282478 6.24663574 0.11764008
3.32900528 8.60956187 5.64456574
4.31371332 6.82912146 1.54230975
5.31036377 8.43826540 4.34365942
2.43468036 10.92371959 5.96044358
2.10851982 4.55346075 9.38132928
4.58935863 10.15564410 7.08516878
4.12484442 4.11274619 8.14843978
3.04542077 6.45172955 6.75873349
2.82241920 8.39099570 9.96999591
5.13463862 6.41538938 7.88811709
4.83338400 8.58544253 8.82487088
4.98660163 13.77815145 6.76494118
5.10693015 14.02547176 6.07656634
3.47216241 11.39650821 7.27865776
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1465 (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) : 0.5989964E+03 (-0.3891341E+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 = 8992.10607729
-Hartree energ DENC = -12273.26914561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14812971
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00740133
eigenvalues EBANDS = -197.14308402
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.99638483 eV
energy without entropy = 599.00378616 energy(sigma->0) = 598.99885194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6879638E+03 (-0.6532528E+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 = 8992.10607729
-Hartree energ DENC = -12273.26914561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14812971
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00108947
eigenvalues EBANDS = -885.11315506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96737435 eV
energy without entropy = -88.96628488 energy(sigma->0) = -88.96701119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.7356568E+02 (-0.7179225E+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 = 8992.10607729
-Hartree energ DENC = -12273.26914561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14812971
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02422455
eigenvalues EBANDS = -958.65569970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.53305407 eV
energy without entropy = -162.50882952 energy(sigma->0) = -162.52497922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2983325E+01 (-0.2965069E+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 = 8992.10607729
-Hartree energ DENC = -12273.26914561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14812971
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02591829
eigenvalues EBANDS = -961.63733127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.51637938 eV
energy without entropy = -165.49046109 energy(sigma->0) = -165.50773995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1466257E+00 (-0.1465492E+00)
number of electron 135.9999974 magnetization 30.2931919
augmentation part -6.9894365 magnetization 27.0941018
Broyden mixing:
rms(total) = 0.25356E+01 rms(broyden)= 0.25354E+01
rms(prec ) = 0.26737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12273.26914561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14812971
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02595291
eigenvalues EBANDS = -961.78392234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.66300507 eV
energy without entropy = -165.63705216 energy(sigma->0) = -165.65435410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.2563628E+05 (-0.2445329E+05)
number of electron 136.0000037 magnetization 30.2663603
augmentation part -6.6330787 magnetization 4.0041038
Broyden mixing:
rms(total) = 0.11793E+02 rms(broyden)= 0.11656E+02
rms(prec ) = 0.12241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0203
0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12381.58733755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.97098405
PAW double counting = 6202.86902003 -5644.87851374
entropy T*S EENTRO = 0.01434939
eigenvalues EBANDS = -26504.58546503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25801.94506595 eV
energy without entropy = -25801.95941535 energy(sigma->0) = -25801.94984908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.2570016E+05 (-0.7863018E+03)
number of electron 135.9999979 magnetization 29.1211792
augmentation part -6.7869068 magnetization 17.0404881
Broyden mixing:
rms(total) = 0.33371E+01 rms(broyden)= 0.30049E+01
rms(prec ) = 0.30248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1531
0.2641 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12375.60747951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.94914329
PAW double counting = 6417.23974580 -5857.22546878
entropy T*S EENTRO = -0.00936139
eigenvalues EBANDS = -820.42379141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.78163360 eV
energy without entropy = -101.77227221 energy(sigma->0) = -101.77851313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.3977492E+02 (-0.2163252E+02)
number of electron 135.9999978 magnetization 23.8311944
augmentation part -7.0120110 magnetization 19.9850148
Broyden mixing:
rms(total) = 0.15888E+01 rms(broyden)= 0.15622E+01
rms(prec ) = 0.16053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5163
1.2138 0.0393 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12388.78966804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.91938807
PAW double counting = 8322.55362656 -7762.61043937
entropy T*S EENTRO = 0.00341855
eigenvalues EBANDS = -838.98797101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.55655640 eV
energy without entropy = -141.55997494 energy(sigma->0) = -141.55769591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2583
total energy-change (2. order) :-0.1770315E+03 (-0.1653474E+03)
number of electron 136.0000002 magnetization 23.7651048
augmentation part -6.9778276 magnetization 18.2444307
Broyden mixing:
rms(total) = 0.51774E+01 rms(broyden)= 0.50855E+01
rms(prec ) = 0.53337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4001
1.2230 0.2937 0.0389 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12446.28256112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.34446885
PAW double counting = 12938.56282776 -12370.41957655
entropy T*S EENTRO = 0.00166883
eigenvalues EBANDS = -971.29985411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -318.58809905 eV
energy without entropy = -318.58976788 energy(sigma->0) = -318.58865533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) : 0.1803490E+03 (-0.2831861E+03)
number of electron 135.9999977 magnetization 19.3893270
augmentation part -6.9913752 magnetization 17.3770206
Broyden mixing:
rms(total) = 0.13070E+01 rms(broyden)= 0.10518E+01
rms(prec ) = 0.10723E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
1.7746 0.6490 0.3381 0.0393 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12445.49462679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.88290497
PAW double counting = 12944.10493888 -12385.14441720
entropy T*S EENTRO = -0.02323031
eigenvalues EBANDS = -783.99276065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.23913605 eV
energy without entropy = -138.21590574 energy(sigma->0) = -138.23139261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2546333E+01 (-0.5345552E+02)
number of electron 135.9999980 magnetization 18.3193377
augmentation part -7.0071420 magnetization 16.3314143
Broyden mixing:
rms(total) = 0.11024E+01 rms(broyden)= 0.10931E+01
rms(prec ) = 0.11488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.9114 0.5910 0.5910 0.3237 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12484.78776278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.66521401
PAW double counting = 15129.70923915 -14582.50848953
entropy T*S EENTRO = -0.02395656
eigenvalues EBANDS = -734.70314999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.78546873 eV
energy without entropy = -140.76151217 energy(sigma->0) = -140.77748321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.5187115E+01 (-0.1120603E+02)
number of electron 135.9999978 magnetization 15.6936858
augmentation part -6.9948165 magnetization 13.8932772
Broyden mixing:
rms(total) = 0.79666E+00 rms(broyden)= 0.79543E+00
rms(prec ) = 0.81237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.0086 0.8799 0.6029 0.3362 0.3362 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12485.48325242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.95651352
PAW double counting = 15174.12344177 -14615.63471193
entropy T*S EENTRO = -0.02274944
eigenvalues EBANDS = -749.19266367
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.97258422 eV
energy without entropy = -145.94983479 energy(sigma->0) = -145.96500108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.3427109E+01 (-0.1795409E+01)
number of electron 135.9999978 magnetization 11.7787316
augmentation part -6.9784958 magnetization 10.5433035
Broyden mixing:
rms(total) = 0.66108E+00 rms(broyden)= 0.66100E+00
rms(prec ) = 0.66918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.9709 1.2203 0.9499 0.5376 0.3487 0.3169 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12496.36273255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.34987544
PAW double counting = 14818.25851198 -14260.64108681
entropy T*S EENTRO = -0.00652540
eigenvalues EBANDS = -738.49184950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.39969274 eV
energy without entropy = -149.39316734 energy(sigma->0) = -149.39751761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.8626270E+01 (-0.5969770E+00)
number of electron 135.9999977 magnetization 7.5267503
augmentation part -6.9469242 magnetization 6.8721049
Broyden mixing:
rms(total) = 0.54906E+00 rms(broyden)= 0.54903E+00
rms(prec ) = 0.55864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.1795 1.7189 0.8317 0.6233 0.6233 0.3222 0.3222 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12506.56324268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.39277057
PAW double counting = 14225.82012490 -13667.78587166
entropy T*S EENTRO = 0.00880154
eigenvalues EBANDS = -734.30686966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.02596314 eV
energy without entropy = -158.03476468 energy(sigma->0) = -158.02889699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.5745397E+01 (-0.3618838E+00)
number of electron 135.9999976 magnetization 3.5510713
augmentation part -6.9149034 magnetization 3.4218091
Broyden mixing:
rms(total) = 0.36253E+00 rms(broyden)= 0.36251E+00
rms(prec ) = 0.37292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
4.4602 2.0907 0.9101 0.7559 0.7559 0.5532 0.3218 0.3291 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12516.21031271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.45694816
PAW double counting = 13837.88516522 -13279.68953888
entropy T*S EENTRO = 0.00334692
eigenvalues EBANDS = -727.49693728
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.77135991 eV
energy without entropy = -163.77470683 energy(sigma->0) = -163.77247555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5491807E+01 (-0.4050142E+00)
number of electron 135.9999976 magnetization 2.0813271
augmentation part -6.8959552 magnetization 2.1528012
Broyden mixing:
rms(total) = 0.21384E+00 rms(broyden)= 0.21383E+00
rms(prec ) = 0.22951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
5.4918 2.2130 1.0659 1.0659 0.7005 0.7005 0.5617 0.3264 0.3233 0.0392
0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12518.44430682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.31687478
PAW double counting = 13352.30339337 -12794.17633028
entropy T*S EENTRO = 0.02642877
eigenvalues EBANDS = -727.84934182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26316657 eV
energy without entropy = -169.28959535 energy(sigma->0) = -169.27197616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.2747039E+01 (-0.2359937E+00)
number of electron 135.9999977 magnetization 1.2619627
augmentation part -6.9016134 magnetization 1.2382303
Broyden mixing:
rms(total) = 0.16410E+00 rms(broyden)= 0.16409E+00
rms(prec ) = 0.17917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
6.2736 2.4363 1.2811 1.2811 0.7754 0.7754 0.5902 0.5902 0.3264 0.3236
0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12508.48912607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.33802081
PAW double counting = 13050.59716593 -12492.37058448
entropy T*S EENTRO = 0.02475835
eigenvalues EBANDS = -738.62826339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.01020548 eV
energy without entropy = -172.03496383 energy(sigma->0) = -172.01845826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1011414E+01 (-0.7430313E-01)
number of electron 135.9999977 magnetization 0.6796217
augmentation part -6.9075964 magnetization 0.6362510
Broyden mixing:
rms(total) = 0.12998E+00 rms(broyden)= 0.12998E+00
rms(prec ) = 0.14022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
6.7952 2.6310 1.3751 1.3751 0.9320 0.7852 0.7852 0.5844 0.5844 0.3266
0.3234 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12496.45698401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.49054977
PAW double counting = 12823.54113934 -12265.22597145
entropy T*S EENTRO = 0.02530806
eigenvalues EBANDS = -750.60842621
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.02161905 eV
energy without entropy = -173.04692711 energy(sigma->0) = -173.03005507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.5453575E+00 (-0.2184455E-01)
number of electron 135.9999977 magnetization 0.4835995
augmentation part -6.9079399 magnetization 0.4566082
Broyden mixing:
rms(total) = 0.11730E+00 rms(broyden)= 0.11729E+00
rms(prec ) = 0.12303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
7.0276 2.6665 1.8938 1.2089 1.2089 0.8312 0.8312 0.6271 0.6271 0.5561
0.3265 0.3235 0.0392 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12486.33955190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.08276257
PAW double counting = 12764.76841903 -12206.45536809
entropy T*S EENTRO = 0.02546455
eigenvalues EBANDS = -760.67704253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56697652 eV
energy without entropy = -173.59244107 energy(sigma->0) = -173.57546470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1304279E-01 (-0.4522519E-02)
number of electron 135.9999977 magnetization 0.3304064
augmentation part -6.9097631 magnetization 0.3102401
Broyden mixing:
rms(total) = 0.10200E+00 rms(broyden)= 0.10199E+00
rms(prec ) = 0.10543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
7.0905 2.5445 2.5445 1.2946 1.2946 0.9247 0.8290 0.8290 0.0392 0.0284
0.3265 0.3234 0.6190 0.6190 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12482.23500845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29658653
PAW double counting = 12814.53623984 -12256.24727450
entropy T*S EENTRO = 0.02527938
eigenvalues EBANDS = -764.55653403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.58001930 eV
energy without entropy = -173.60529868 energy(sigma->0) = -173.58844576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.5530514E+01 (-0.1272783E+03)
number of electron 135.9999980 magnetization 0.3400192
augmentation part -6.9673778 magnetization 1.2323836
Broyden mixing:
rms(total) = 0.71805E+00 rms(broyden)= 0.71781E+00
rms(prec ) = 0.83829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
7.0766 2.5846 2.5846 1.2766 1.2766 0.9196 0.8332 0.8332 0.6220 0.6220
0.5596 0.3265 0.3234 0.0392 0.0284 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12477.55291682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54612523
PAW double counting = 12845.75340183 -12288.74526252
entropy T*S EENTRO = -0.02143004
eigenvalues EBANDS = -762.13103719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.04950498 eV
energy without entropy = -168.02807494 energy(sigma->0) = -168.04236163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.5317671E+01 (-0.3560801E+00)
number of electron 135.9999977 magnetization 0.3286109
augmentation part -6.9169768 magnetization 0.3156007
Broyden mixing:
rms(total) = 0.23774E+00 rms(broyden)= 0.23718E+00
rms(prec ) = 0.24632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
7.0767 2.6005 2.6005 1.2627 1.2627 1.0317 0.8131 0.8131 0.6316 0.6316
0.5700 0.3265 0.3234 0.0392 0.0284 0.0938 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12477.62363015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52999247
PAW double counting = 12850.64537964 -12292.38670703
entropy T*S EENTRO = 0.02512104
eigenvalues EBANDS = -768.69121203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.36717600 eV
energy without entropy = -173.39229704 energy(sigma->0) = -173.37554968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.1181851E+00 (-0.5617333E+00)
number of electron 135.9999977 magnetization 0.2048247
augmentation part -6.9181223 magnetization 0.1904426
Broyden mixing:
rms(total) = 0.78160E-01 rms(broyden)= 0.77981E-01
rms(prec ) = 0.79289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
7.1727 2.7288 2.7288 1.3852 1.2246 1.2246 0.8102 0.8102 0.6472 0.6472
0.6073 0.5752 0.3265 0.3234 0.0392 0.0284 0.1011 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12477.18196509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56400969
PAW double counting = 12837.40584412 -12279.14863648
entropy T*S EENTRO = 0.02526382
eigenvalues EBANDS = -769.21572279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.48536112 eV
energy without entropy = -173.51062495 energy(sigma->0) = -173.49378240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.3559750E+00 (-0.1415309E-01)
number of electron 135.9999977 magnetization 0.1157815
augmentation part -6.9174496 magnetization 0.1080068
Broyden mixing:
rms(total) = 0.87319E-01 rms(broyden)= 0.87313E-01
rms(prec ) = 0.88542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
7.2588 2.8179 2.8179 1.6990 1.1582 1.1582 0.8534 0.8534 0.7268 0.7268
0.6104 0.6104 0.5693 0.3265 0.3234 0.0392 0.0284 0.1011 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12474.82990728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68859558
PAW double counting = 12804.24597510 -12245.99658102
entropy T*S EENTRO = 0.02526506
eigenvalues EBANDS = -771.79135742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84133615 eV
energy without entropy = -173.86660121 energy(sigma->0) = -173.84975784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.3178863E+00 (-0.5276062E-02)
number of electron 135.9999977 magnetization 0.0934522
augmentation part -6.9158774 magnetization 0.0893571
Broyden mixing:
rms(total) = 0.96984E-01 rms(broyden)= 0.96982E-01
rms(prec ) = 0.98572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
7.2975 2.9698 2.9698 1.9381 1.1392 1.1392 0.8935 0.8935 0.7873 0.7873
0.6212 0.6212 0.5699 0.5699 0.3265 0.3234 0.0392 0.0284 0.1013 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12473.36088474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76446171
PAW double counting = 12788.36731215 -12230.12861963
entropy T*S EENTRO = 0.02530412
eigenvalues EBANDS = -773.49173759
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15922242 eV
energy without entropy = -174.18452653 energy(sigma->0) = -174.16765712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) : 0.2757230E+00 (-0.6354996E-02)
number of electron 135.9999977 magnetization 0.0600603
augmentation part -6.9162018 magnetization 0.0562707
Broyden mixing:
rms(total) = 0.75795E-01 rms(broyden)= 0.75793E-01
rms(prec ) = 0.76553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
7.3521 3.3379 3.0135 2.2335 1.1867 1.1867 0.8952 0.8952 0.7584 0.7584
0.0392 0.0284 0.3234 0.3265 0.7018 0.7018 0.6096 0.5570 0.5570 0.1013
0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8992.10607729
-Hartree energ DENC = -12472.39302314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80580457
PAW double counting = 12792.52344435 -12234.29490894
entropy T*S EENTRO = 0.02531392
eigenvalues EBANDS = -774.13238604
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.88349944 eV
energy without entropy = -173.90881336 energy(sigma->0) = -173.89193742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
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| 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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