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 17:16:02
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.208 0.212 0.351- 23 1.32 6 1.38 29 1.55 5 1.68 32 2.03 10 2.05
2 0.427 0.927 0.637- 24 2.36
3 0.865 0.599 0.673- 12 2.52
4 0.725 0.771 0.879-
5 0.022 0.176 0.301- 1 1.68 29 1.93 23 2.12 6 2.24 32 2.50
6 0.176 0.195 0.473- 10 1.05 1 1.38 29 1.49 23 1.52 5 2.24
7 0.695 0.955 0.253- 21 1.56 26 2.41
8 0.635 0.685 0.532- 15 1.48 35 1.56 12 2.39 27 2.66
9 0.160 0.719 0.903- 31 1.73
10 0.285 0.177 0.521- 6 1.05 23 1.63 29 1.71 1 2.05
11 0.582 0.293 0.673- 17 1.85 20 2.12
12 0.548 0.626 0.713- 8 2.39 3 2.52 14 2.56
13 0.462 0.956 0.929- 24 1.63 28 1.95 26 2.66
14 0.453 0.501 0.702- 12 2.56
15 0.737 0.730 0.614- 35 0.14 8 1.48
16 0.434 0.371 0.114-
17 0.595 0.324 0.833- 20 1.50 11 1.85 18 2.26
18 0.774 0.236 0.879- 20 2.24 17 2.26
19 0.753 0.830 0.385-
20 0.776 0.338 0.786- 17 1.50 11 2.12 18 2.24
21 0.637 0.010 0.346- 7 1.56
22 0.688 0.459 0.905-
23 0.266 0.150 0.379- 29 0.52 1 1.32 6 1.52 10 1.63 5 2.12
24 0.411 0.001 0.808- 13 1.63 2 2.36
25 0.119 0.484 0.090-
26 0.742 0.000 0.050- 7 2.41 13 2.66
27 0.469 0.596 0.391- 8 2.66
28 0.285 0.976 0.053- 13 1.95
29 0.212 0.136 0.391- 23 0.52 6 1.49 1 1.55 10 1.71 5 1.93
30 0.015 0.916 0.472-
31 0.315 0.772 0.966- 9 1.73
32 0.120 0.295 0.261- 1 2.03 5 2.50
33 0.913 0.257 0.057-
34 0.655 0.730 0.337-
35 0.735 0.737 0.615- 15 0.14 8 1.56
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.208103580 0.211702290 0.351279900
0.426938300 0.927051800 0.637147180
0.864516070 0.599113280 0.672718460
0.724871360 0.770705800 0.879217330
0.021529040 0.176334990 0.301265010
0.175513230 0.195294750 0.473393670
0.694714610 0.954666750 0.253163250
0.635201220 0.685197110 0.531929360
0.159831350 0.718911680 0.902505210
0.285428900 0.176830400 0.520756980
0.582083520 0.293154960 0.672513730
0.547662500 0.625549730 0.713449860
0.461887500 0.956108820 0.929263900
0.453413930 0.500713000 0.702340990
0.737238450 0.730068260 0.614222960
0.433859700 0.370639200 0.113924820
0.595192500 0.324267900 0.833057140
0.773598080 0.236478100 0.878518350
0.752925290 0.830470540 0.385124360
0.775888080 0.338016460 0.785816260
0.636615850 0.010480780 0.346224000
0.687652650 0.458961130 0.904957820
0.266369810 0.150362840 0.378567500
0.411088960 0.001398240 0.808010010
0.119395090 0.484476520 0.090476210
0.742088030 0.000217470 0.049578830
0.468630570 0.595804470 0.390768920
0.284827460 0.976280860 0.053376900
0.212444700 0.136164330 0.390951120
0.014726440 0.915995370 0.471884730
0.314784980 0.772149190 0.966373150
0.119707420 0.295406270 0.260977530
0.913100350 0.256890790 0.056507340
0.655102120 0.729640210 0.337191030
0.734851110 0.737094270 0.615287670
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= 88
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 1 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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 20
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)
0.20810358 0.21170229 0.35127990
0.42693830 0.92705180 0.63714718
0.86451607 0.59911328 0.67271846
0.72487136 0.77070580 0.87921733
0.02152904 0.17633499 0.30126501
0.17551323 0.19529475 0.47339367
0.69471461 0.95466675 0.25316325
0.63520122 0.68519711 0.53192936
0.15983135 0.71891168 0.90250521
0.28542890 0.17683040 0.52075698
0.58208352 0.29315496 0.67251373
0.54766250 0.62554973 0.71344986
0.46188750 0.95610882 0.92926390
0.45341393 0.50071300 0.70234099
0.73723845 0.73006826 0.61422296
0.43385970 0.37063920 0.11392482
0.59519250 0.32426790 0.83305714
0.77359808 0.23647810 0.87851835
0.75292529 0.83047054 0.38512436
0.77588808 0.33801646 0.78581626
0.63661585 0.01048078 0.34622400
0.68765265 0.45896113 0.90495782
0.26636981 0.15036284 0.37856750
0.41108896 0.00139824 0.80801001
0.11939509 0.48447652 0.09047621
0.74208803 0.00021747 0.04957883
0.46863057 0.59580447 0.39076892
0.28482746 0.97628086 0.05337690
0.21244470 0.13616433 0.39095112
0.01472644 0.91599537 0.47188473
0.31478498 0.77214919 0.96637315
0.11970742 0.29540627 0.26097753
0.91310035 0.25689079 0.05650734
0.65510212 0.72964021 0.33719103
0.73485111 0.73709427 0.61528767
position of ions in cartesian coordinates (Angst):
1.59471854 4.16272330 3.80691161
3.27167089 18.22871225 6.90492965
6.62487310 11.78042434 7.29042486
5.55476172 15.15446522 9.52830680
0.16497919 3.46729254 3.26488724
1.34497543 3.84010020 5.13029028
5.32366753 18.77170777 2.74359596
4.86761047 13.47309929 5.76465678
1.22480362 14.13603226 9.78068361
2.18727020 3.47703384 5.64357879
4.46056422 5.76433529 7.28820615
4.19679250 12.30024690 7.73184163
3.53949010 18.80006334 10.07067449
3.47455629 9.84556979 7.61145192
5.64953197 14.35540520 6.65649392
3.32471027 7.28791565 1.23463289
4.56101965 6.37611214 9.02805682
5.92815945 4.64989253 9.52073177
5.76974179 16.32962528 4.17369282
5.94570795 6.64645145 8.51609512
4.87845092 0.20608463 3.75211951
5.26955102 9.02459860 9.80726318
2.04121849 2.95659956 4.10263443
3.15021581 0.02749373 8.75661456
0.91493651 9.52631026 0.98051421
5.68669478 0.00427613 0.53729867
3.59116292 11.71536287 4.23486439
2.18266131 19.19670818 0.57845934
1.62798498 2.67741284 4.23683893
0.11285018 18.01130856 5.11393751
2.41222878 15.18284674 10.47283708
0.91732993 5.80860303 2.82828135
6.99717929 5.05126929 0.61238474
5.02011306 14.34698841 3.65422686
5.63123754 14.49355834 6.66803245
--------------------------------------------------------------------------------------------------------
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 186668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1049 (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 : 1448
total energy-change (2. order) : 0.1411013E+04 (-0.3938605E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2229.36531865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37559048
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00380195
eigenvalues EBANDS = -273.49073914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1411.01281935 eV
energy without entropy = 1411.01662129 energy(sigma->0) = 1411.01408666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7362927E+03 (-0.7067865E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2229.36531865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37559048
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01701154
eigenvalues EBANDS = -1009.77026495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.72008394 eV
energy without entropy = 674.73709548 energy(sigma->0) = 674.72575446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1708422E+03 (-0.1652450E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2229.36531865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37559048
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02033626
eigenvalues EBANDS = -1180.60909493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.87792924 eV
energy without entropy = 503.89826550 energy(sigma->0) = 503.88470799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1294612E+02 (-0.1261139E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2229.36531865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37559048
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03164275
eigenvalues EBANDS = -1193.54390548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.93181221 eV
energy without entropy = 490.96345495 energy(sigma->0) = 490.94235979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.7562617E+00 (-0.7391407E+00)
number of electron 135.9999981 magnetization 0.0928738
augmentation part -10.0460500 magnetization 0.0774546
Broyden mixing:
rms(total) = 0.25988E+03 rms(broyden)= 0.25988E+03
rms(prec ) = 0.25993E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2229.36531865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37559048
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01736375
eigenvalues EBANDS = -1194.31444620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.17555048 eV
energy without entropy = 490.19291423 energy(sigma->0) = 490.18133840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3565882E+02 (-0.1499207E+03)
number of electron 135.9999973 magnetization 0.0414842
augmentation part -9.2418109 magnetization 0.2038112
Broyden mixing:
rms(total) = 0.10217E+03 rms(broyden)= 0.10217E+03
rms(prec ) = 0.10240E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
1.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2662.84533039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.96941276
PAW double counting = 4086263.92525373 -4085710.42498578
entropy T*S EENTRO = 0.02884010
eigenvalues EBANDS = -729.95966434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.83436752 eV
energy without entropy = 525.80552742 energy(sigma->0) = 525.82475415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3449722E+03 (-0.5779331E+03)
number of electron 136.0000021 magnetization 0.0484575
augmentation part -6.9777490 magnetization -0.0447773
Broyden mixing:
rms(total) = 0.11248E+03 rms(broyden)= 0.11248E+03
rms(prec ) = 0.11319E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
1.2072 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2220.60498498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.29062427
PAW double counting = 8044710.85550018 -8044156.81730933
entropy T*S EENTRO = 0.00931514
eigenvalues EBANDS = -1511.36943961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 180.86212409 eV
energy without entropy = 180.85280895 energy(sigma->0) = 180.85901905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4658445E+03 (-0.2342224E+03)
number of electron 136.0000016 magnetization 0.0520469
augmentation part -7.4425362 magnetization -0.1116857
Broyden mixing:
rms(total) = 0.84267E+02 rms(broyden)= 0.84267E+02
rms(prec ) = 0.84339E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
1.1966 0.3222 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2397.48911749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.29702880
PAW double counting = 6587340.75192980 -6586786.80472474
entropy T*S EENTRO = 0.00125338
eigenvalues EBANDS = -869.53535197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.70662716 eV
energy without entropy = 646.70537378 energy(sigma->0) = 646.70620937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5328495E+02 (-0.4986038E+02)
number of electron 136.0000003 magnetization 0.0519824
augmentation part -8.4748433 magnetization -0.0940892
Broyden mixing:
rms(total) = 0.36595E+02 rms(broyden)= 0.36595E+02
rms(prec ) = 0.36699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
1.2429 0.4149 0.2629 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2410.79373292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.09222982
PAW double counting = 6329980.52777682 -6329427.01886899
entropy T*S EENTRO = -0.06250958
eigenvalues EBANDS = -910.21842961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 593.42167286 eV
energy without entropy = 593.48418244 energy(sigma->0) = 593.44250939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5225261E+01 (-0.4757269E+01)
number of electron 135.9999999 magnetization 0.0481160
augmentation part -8.5940038 magnetization 0.0506574
Broyden mixing:
rms(total) = 0.27435E+02 rms(broyden)= 0.27435E+02
rms(prec ) = 0.27526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4496
1.2383 0.4119 0.2757 0.2757 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2428.43061923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.26424922
PAW double counting = 6622846.09231310 -6622293.03306391
entropy T*S EENTRO = 0.02388466
eigenvalues EBANDS = -887.82099870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.64693367 eV
energy without entropy = 598.62304901 energy(sigma->0) = 598.63897211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1848903E+01 (-0.3511734E+00)
number of electron 135.9999998 magnetization -0.0095418
augmentation part -8.6271963 magnetization 0.0233803
Broyden mixing:
rms(total) = 0.25689E+02 rms(broyden)= 0.25689E+02
rms(prec ) = 0.25778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
1.4141 0.6140 0.6140 0.4864 0.4864 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2433.04118702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.08969791
PAW double counting = 6755409.04533694 -6754856.09840889
entropy T*S EENTRO = 0.03637197
eigenvalues EBANDS = -881.43624510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.49583694 eV
energy without entropy = 600.45946498 energy(sigma->0) = 600.48371295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7155946E+01 (-0.3105710E+01)
number of electron 135.9999995 magnetization -0.1023267
augmentation part -8.6073068 magnetization -0.0033613
Broyden mixing:
rms(total) = 0.36873E+02 rms(broyden)= 0.36873E+02
rms(prec ) = 0.36935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1000 1.1000 1.1331 0.5422 0.5422 0.4616 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2464.19560926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.73835567
PAW double counting = 8261875.69966892 -8261323.38323302
entropy T*S EENTRO = -0.02146920
eigenvalues EBANDS = -843.78888543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.65178330 eV
energy without entropy = 607.67325251 energy(sigma->0) = 607.65893970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.7281290E+01 (-0.9979099E+01)
number of electron 136.0000002 magnetization -0.2154583
augmentation part -8.5856041 magnetization -0.1756108
Broyden mixing:
rms(total) = 0.67225E+02 rms(broyden)= 0.67225E+02
rms(prec ) = 0.67310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
1.8322 1.8322 0.7989 0.5042 0.5042 0.4902 0.4902 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2486.79645376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.87515270
PAW double counting = 10225578.23356124-10225026.73587677
entropy T*S EENTRO = 0.01684422
eigenvalues EBANDS = -829.55209593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.37049327 eV
energy without entropy = 600.35364905 energy(sigma->0) = 600.36487853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7714840E+01 (-0.9936671E+01)
number of electron 135.9999997 magnetization -0.2403849
augmentation part -8.7314201 magnetization -0.1257916
Broyden mixing:
rms(total) = 0.10638E+03 rms(broyden)= 0.10638E+03
rms(prec ) = 0.10642E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
1.8597 1.8597 0.8603 0.5149 0.5149 0.5311 0.5311 0.4038 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2522.21600009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.80639521
PAW double counting = 12507985.38165027-12507435.17437461
entropy T*S EENTRO = -0.02220060
eigenvalues EBANDS = -788.15701295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.08533377 eV
energy without entropy = 608.10753437 energy(sigma->0) = 608.09273397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8416480E+01 (-0.5612596E+01)
number of electron 135.9999994 magnetization -0.2361121
augmentation part -9.4066450 magnetization 0.1259191
Broyden mixing:
rms(total) = 0.11022E+03 rms(broyden)= 0.11022E+03
rms(prec ) = 0.11024E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
1.8247 1.8247 0.8690 0.5126 0.5126 0.5300 0.5300 0.4064 0.3144 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2580.07571574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.05194558
PAW double counting = 12556596.78481841-12556047.55599180
entropy T*S EENTRO = -0.02346936
eigenvalues EBANDS = -722.65554938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 616.50181352 eV
energy without entropy = 616.52528287 energy(sigma->0) = 616.50963664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3329734E+01 (-0.7219430E+00)
number of electron 135.9999990 magnetization -0.2528295
augmentation part -9.5781316 magnetization 0.1090520
Broyden mixing:
rms(total) = 0.11219E+03 rms(broyden)= 0.11219E+03
rms(prec ) = 0.11222E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.1229 1.6581 0.8994 0.5085 0.5085 0.5241 0.5241 0.3995 0.3138 0.2162
0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2583.43932986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.93543522
PAW double counting = 12574295.41788333-12573746.12608494
entropy T*S EENTRO = -0.02981899
eigenvalues EBANDS = -722.79480159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.17207970 eV
energy without entropy = 613.20189869 energy(sigma->0) = 613.18201936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3207068E+01 (-0.1329739E+00)
number of electron 135.9999988 magnetization -0.2669071
augmentation part -9.5858449 magnetization 0.0684580
Broyden mixing:
rms(total) = 0.11446E+03 rms(broyden)= 0.11446E+03
rms(prec ) = 0.11449E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
2.7012 1.3351 0.7095 0.7095 0.9064 0.5249 0.5249 0.5376 0.5376 0.4159
0.3208 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2594.25953639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.36020311
PAW double counting = 12796281.97485694-12795732.91803530
entropy T*S EENTRO = -0.01597069
eigenvalues EBANDS = -715.53576691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.96501150 eV
energy without entropy = 609.98098219 energy(sigma->0) = 609.97033506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1974385E+01 (-0.5702317E+00)
number of electron 135.9999989 magnetization -0.2526193
augmentation part -9.5456503 magnetization 0.1886495
Broyden mixing:
rms(total) = 0.11243E+03 rms(broyden)= 0.11243E+03
rms(prec ) = 0.11245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
2.1895 1.4135 1.4135 0.8163 0.8163 0.5399 0.5399 0.5558 0.5558 0.3825
0.3523 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2605.38845114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.20825814
PAW double counting = 12590300.40082014-12589751.90765516
entropy T*S EENTRO = -0.01059336
eigenvalues EBANDS = -706.97490266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.99062664 eV
energy without entropy = 608.00122000 energy(sigma->0) = 607.99415776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8791264E+01 (-0.9980626E+00)
number of electron 135.9999986 magnetization -0.2567170
augmentation part -8.8475708 magnetization 0.2330576
Broyden mixing:
rms(total) = 0.95779E+02 rms(broyden)= 0.95779E+02
rms(prec ) = 0.95794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
2.1170 2.1170 1.1225 1.1225 0.5378 0.5378 0.7202 0.5373 0.5373 0.3750
0.3750 0.4031 0.3305 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -141.00812073
-Hartree energ DENC = -2611.92988150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.85329036
PAW double counting = 10961949.34342690-10961401.09130259
entropy T*S EENTRO = -0.00601601
eigenvalues EBANDS = -691.76071306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 616.78189035 eV
energy without entropy = 616.78790636 energy(sigma->0) = 616.78389569
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----------------------------------------- Iteration 1( 20) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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