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 2024.09.03 01:56:55
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 0.039 0.744 0.326- 22 1.44 7 2.36
2 0.973 0.560 0.027- 23 2.53
3 0.615 0.348 0.173- 18 1.75 32 2.07 8 2.47 25 2.56
4 0.666 0.027 0.646- 28 2.11
5 0.047 0.253 0.835- 6 0.59 30 1.94 19 2.30 14 2.60
6 0.985 0.270 0.839- 5 0.59 30 1.38 19 2.34 14 2.39
7 0.948 0.769 0.528- 1 2.36 26 2.53
8 0.935 0.341 0.151- 32 1.35 24 2.05 3 2.47
9 0.577 0.661 0.253- 35 1.41
10 0.290 0.675 0.833-
11 0.578 0.163 0.190-
12 0.245 0.966 0.163-
13 0.066 0.369 0.431- 24 2.30
14 0.067 0.373 0.736- 19 1.39 6 2.39 5 2.60
15 0.013 0.035 0.863- 27 0.62 21 1.12
16 0.655 0.351 0.727- 30 2.49 29 2.64
17 0.431 0.469 0.816-
18 0.547 0.304 0.305- 25 1.05 3 1.75 32 2.49
19 0.208 0.350 0.805- 14 1.39 5 2.30 6 2.34
20 0.207 0.138 0.051-
21 0.076 0.989 0.819- 27 0.56 15 1.12
22 0.202 0.746 0.261- 1 1.44
23 0.244 0.591 0.148- 2 2.53
24 0.170 0.335 0.241- 8 2.05 13 2.30 25 2.54
25 0.438 0.273 0.320- 18 1.05 24 2.54 3 2.56
26 0.750 0.737 0.705- 7 2.53
27 0.039 0.005 0.853- 21 0.56 15 0.62
28 0.471 0.037 0.510- 4 2.11
29 0.582 0.440 0.552- 16 2.64
30 0.844 0.302 0.892- 6 1.38 5 1.94 16 2.49
31 0.353 0.808 0.667-
32 0.841 0.293 0.208- 8 1.35 3 2.07 18 2.49
33 0.092 0.593 0.358-
34 0.511 0.920 0.128-
35 0.396 0.648 0.245- 9 1.41
-----------------------------------------------------------------------------
| |
| 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)
0.038792280 0.744491230 0.325723140
0.972605260 0.560454470 0.026579360
0.615313780 0.347958580 0.172502050
0.666148850 0.026580500 0.645532180
0.047492850 0.252706190 0.834971420
0.985358520 0.270476580 0.838637580
0.947569420 0.769404530 0.528438110
0.935432160 0.341308550 0.150679050
0.576682090 0.661389090 0.253352450
0.289811960 0.675238260 0.833376610
0.577781030 0.163382340 0.189554560
0.244813730 0.965912910 0.163117790
0.065643110 0.368842630 0.431125390
0.067493140 0.372976500 0.736033050
0.013117620 0.034520410 0.863269860
0.654897640 0.350802110 0.727143670
0.431085100 0.469244180 0.815806620
0.547391310 0.304222440 0.304734800
0.207922600 0.349972930 0.805116840
0.207315160 0.138249650 0.050637110
0.075595680 0.989050130 0.818888910
0.202125040 0.745920090 0.260521410
0.243755330 0.590966970 0.148225510
0.170017770 0.335227090 0.241245800
0.438493250 0.272634450 0.319721870
0.749568050 0.736589430 0.705183750
0.039419080 0.005272770 0.853438100
0.471317410 0.036501110 0.509552520
0.582155280 0.439766120 0.552324430
0.843996440 0.302298970 0.891691470
0.352697410 0.808207100 0.667067380
0.840850280 0.293112950 0.208056460
0.092236530 0.593130220 0.357508890
0.510837140 0.919777960 0.127648060
0.396103610 0.647736970 0.245150590
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)
0.03879228 0.74449123 0.32572314
0.97260526 0.56045447 0.02657936
0.61531378 0.34795858 0.17250205
0.66614885 0.02658050 0.64553218
0.04749285 0.25270619 0.83497142
0.98535852 0.27047658 0.83863758
0.94756942 0.76940453 0.52843811
0.93543216 0.34130855 0.15067905
0.57668209 0.66138909 0.25335245
0.28981196 0.67523826 0.83337661
0.57778103 0.16338234 0.18955456
0.24481373 0.96591291 0.16311779
0.06564311 0.36884263 0.43112539
0.06749314 0.37297650 0.73603305
0.01311762 0.03452041 0.86326986
0.65489764 0.35080211 0.72714367
0.43108510 0.46924418 0.81580662
0.54739131 0.30422244 0.30473480
0.20792260 0.34997293 0.80511684
0.20731516 0.13824965 0.05063711
0.07559568 0.98905013 0.81888891
0.20212504 0.74592009 0.26052141
0.24375533 0.59096697 0.14822551
0.17001777 0.33522709 0.24124580
0.43849325 0.27263445 0.31972187
0.74956805 0.73658943 0.70518375
0.03941908 0.00527277 0.85343810
0.47131741 0.03650111 0.50955252
0.58215528 0.43976612 0.55232443
0.84399644 0.30229897 0.89169147
0.35269741 0.80820710 0.66706738
0.84085028 0.29311295 0.20805646
0.09223653 0.59313022 0.35750889
0.51083714 0.91977796 0.12764806
0.39610361 0.64773697 0.24515059
position of ions in cartesian coordinates (Angst):
0.29726912 14.63900550 3.52994636
7.45317137 11.02027229 0.28804743
4.71521103 6.84194435 1.86944957
5.10476525 0.52265503 6.99580007
0.36394246 4.96898708 9.04880237
7.55090087 5.31840804 9.08853350
7.26131922 15.12887821 5.72682119
7.16831019 6.71118415 1.63294804
4.41917252 13.00495982 2.74564637
2.22085803 13.27727743 9.03151900
4.42759381 3.21260329 2.05425205
1.87603209 18.99284214 1.76774990
0.50302972 7.25258952 4.67221794
0.51720668 7.33387422 7.97658153
0.10052163 0.67877827 9.35547992
5.01854611 6.89785697 7.88024501
3.30344823 9.22679524 8.84110845
4.19471435 5.98195626 3.30249026
1.59333168 6.88155272 8.72526053
1.58867680 2.71841669 0.54876753
0.57929726 19.44779161 8.87451203
1.54890439 14.66710132 2.82333826
1.86792147 11.62024263 1.60635839
1.30286317 6.59160379 2.61444346
3.36021762 5.36083845 3.46490903
5.74401492 14.48363162 7.64225965
0.30207235 0.10367900 9.24893058
3.61175244 0.71772498 5.52215314
4.46111413 8.64716519 5.98568345
6.46762912 5.94413488 9.66349230
2.70275552 15.89185703 7.22918263
6.44351978 5.76350925 2.25476195
0.70681775 11.66277883 3.87441679
3.91459609 18.08568601 1.38335521
3.03538157 12.73651681 2.65676068
--------------------------------------------------------------------------------------------------------
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. 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 1364
Maximum index for augmentation-charges 1051 (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 : 1408
total energy-change (2. order) : 0.1367543E+04 (-0.3871732E+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 = -124.87298532
-Hartree energ DENC = -2339.16431147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.87872593
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00595460
eigenvalues EBANDS = -214.80349909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1367.54282308 eV
energy without entropy = 1367.53686848 energy(sigma->0) = 1367.54083822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6863368E+03 (-0.6565947E+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 = -124.87298532
-Hartree energ DENC = -2339.16431147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.87872593
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00221451
eigenvalues EBANDS = -901.13217667
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.20597640 eV
energy without entropy = 681.20819090 energy(sigma->0) = 681.20671456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.1883457E+03 (-0.1830539E+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 = -124.87298532
-Hartree energ DENC = -2339.16431147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.87872593
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01961987
eigenvalues EBANDS = -1089.46051294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.86023477 eV
energy without entropy = 492.87985463 energy(sigma->0) = 492.86677472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1645433E+02 (-0.1611816E+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 = -124.87298532
-Hartree energ DENC = -2339.16431147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.87872593
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.10496070
eigenvalues EBANDS = -1105.82950031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.40590656 eV
energy without entropy = 476.51086726 energy(sigma->0) = 476.44089346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.8391619E+00 (-0.8269569E+00)
number of electron 135.9999963 magnetization 0.0910166
augmentation part -9.4008454 magnetization 0.0928392
Broyden mixing:
rms(total) = 0.24750E+03 rms(broyden)= 0.24750E+03
rms(prec ) = 0.24755E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2339.16431147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.87872593
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.09426797
eigenvalues EBANDS = -1106.67935493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.56674468 eV
energy without entropy = 475.66101265 energy(sigma->0) = 475.59816734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5463257E+02 (-0.1441069E+03)
number of electron 135.9999985 magnetization 0.1301335
augmentation part -7.5398897 magnetization -0.2639012
Broyden mixing:
rms(total) = 0.31447E+02 rms(broyden)= 0.31447E+02
rms(prec ) = 0.31883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2725.76970403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.83120657
PAW double counting = 5538003.60072455 -5537451.20514911
entropy T*S EENTRO = -0.01250632
eigenvalues EBANDS = -669.79764350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 530.19931738 eV
energy without entropy = 530.21182370 energy(sigma->0) = 530.20348615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.4470895E+01 (-0.8329826E+02)
number of electron 135.9999988 magnetization 0.1500222
augmentation part -9.0137610 magnetization -0.1677853
Broyden mixing:
rms(total) = 0.35324E+02 rms(broyden)= 0.35324E+02
rms(prec ) = 0.35897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
1.1224 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2507.94668116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.78642073
PAW double counting = 4193302.78253435 -4192749.34938478
entropy T*S EENTRO = -0.01324567
eigenvalues EBANDS = -881.23139212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 534.67021225 eV
energy without entropy = 534.68345792 energy(sigma->0) = 534.67462747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4104840E+02 (-0.7732825E+02)
number of electron 135.9999967 magnetization 0.2053098
augmentation part -7.5357000 magnetization -0.8935602
Broyden mixing:
rms(total) = 0.24390E+02 rms(broyden)= 0.24389E+02
rms(prec ) = 0.24661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
1.4499 0.6906 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2551.74072863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.03100991
PAW double counting = 4778106.47124508 -4777553.85400433
entropy T*S EENTRO = -0.00022636
eigenvalues EBANDS = -795.34147037
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.71860786 eV
energy without entropy = 575.71883422 energy(sigma->0) = 575.71868331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3428166E+02 (-0.3187497E+02)
number of electron 135.9999959 magnetization 0.1407981
augmentation part -7.3603273 magnetization -0.1977431
Broyden mixing:
rms(total) = 0.23651E+02 rms(broyden)= 0.23651E+02
rms(prec ) = 0.24179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
1.6813 0.7325 0.3391 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2566.31457077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.72166158
PAW double counting = 5111042.56001717 -5110490.60356091
entropy T*S EENTRO = 0.00888881
eigenvalues EBANDS = -815.70697048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 541.43694461 eV
energy without entropy = 541.42805580 energy(sigma->0) = 541.43398167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5959247E+01 (-0.6444321E+01)
number of electron 135.9999961 magnetization 0.0903038
augmentation part -7.5351283 magnetization 0.1439010
Broyden mixing:
rms(total) = 0.26119E+02 rms(broyden)= 0.26119E+02
rms(prec ) = 0.26556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
2.2356 0.8080 0.5236 0.5236 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2567.72609825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.95130142
PAW double counting = 5226869.40563448 -5226318.28118647
entropy T*S EENTRO = -0.08984503
eigenvalues EBANDS = -809.17581455
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.39619113 eV
energy without entropy = 547.48603616 energy(sigma->0) = 547.42613947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6419716E+01 (-0.2915729E+01)
number of electron 135.9999961 magnetization -0.1525050
augmentation part -7.4110039 magnetization -0.0313887
Broyden mixing:
rms(total) = 0.20956E+02 rms(broyden)= 0.20956E+02
rms(prec ) = 0.21518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8225
1.4027 1.4027 0.9120 0.4175 0.4175 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2578.56531327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.50042008
PAW double counting = 5190715.55008695 -5190165.03164001
entropy T*S EENTRO = 0.02784549
eigenvalues EBANDS = -804.71888590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 540.97647556 eV
energy without entropy = 540.94863007 energy(sigma->0) = 540.96719373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2082363E+02 (-0.2620540E+02)
number of electron 135.9999968 magnetization -0.2336560
augmentation part -7.7551235 magnetization 0.0409200
Broyden mixing:
rms(total) = 0.25619E+02 rms(broyden)= 0.25619E+02
rms(prec ) = 0.25966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
1.8472 1.8472 0.8508 0.4350 0.4350 0.4011 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2561.30918913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.78977857
PAW double counting = 4783708.44690430 -4783158.41743296
entropy T*S EENTRO = -0.03736997
eigenvalues EBANDS = -803.30783495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 561.80010108 eV
energy without entropy = 561.83747105 energy(sigma->0) = 561.81255774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6658906E+01 (-0.5881644E+01)
number of electron 135.9999970 magnetization -0.1958185
augmentation part -7.8805556 magnetization 0.1412516
Broyden mixing:
rms(total) = 0.27634E+02 rms(broyden)= 0.27634E+02
rms(prec ) = 0.27969E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.7549 1.7549 0.8472 0.4671 0.4671 0.4389 0.2291 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2583.76409348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.20485366
PAW double counting = 4505351.44304588 -4504801.35537948
entropy T*S EENTRO = 0.00843981
eigenvalues EBANDS = -774.88295425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 568.45900719 eV
energy without entropy = 568.45056738 energy(sigma->0) = 568.45619392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2027699E+01 (-0.1722034E+01)
number of electron 135.9999969 magnetization -0.1600560
augmentation part -7.9126182 magnetization 0.1616463
Broyden mixing:
rms(total) = 0.30367E+02 rms(broyden)= 0.30367E+02
rms(prec ) = 0.30661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
1.6718 1.6718 0.7065 0.8477 0.4796 0.4796 0.4169 0.2312 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2584.85275696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.25991415
PAW double counting = 4602794.61201142 -4602244.58432562
entropy T*S EENTRO = -0.06939451
eigenvalues EBANDS = -775.62911428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.43130828 eV
energy without entropy = 566.50070279 energy(sigma->0) = 566.45443978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3262186E+01 (-0.3819454E+00)
number of electron 135.9999968 magnetization -0.2789287
augmentation part -7.9250842 magnetization -0.0229648
Broyden mixing:
rms(total) = 0.31372E+02 rms(broyden)= 0.31372E+02
rms(prec ) = 0.31690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
1.7371 1.7371 0.5743 0.5743 0.8100 0.4896 0.4896 0.3216 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2576.41461886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.45732019
PAW double counting = 4680633.11910863 -4680083.07987986
entropy T*S EENTRO = 0.01524914
eigenvalues EBANDS = -787.22821897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.16912226 eV
energy without entropy = 563.15387312 energy(sigma->0) = 563.16403921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1192658E+02 (-0.1612947E+01)
number of electron 135.9999971 magnetization -0.4883022
augmentation part -8.0045254 magnetization -0.4777782
Broyden mixing:
rms(total) = 0.24866E+02 rms(broyden)= 0.24866E+02
rms(prec ) = 0.25209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
2.0606 2.0606 0.7082 0.7082 0.7748 0.4822 0.4822 0.4779 0.2819 0.2819
0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2574.77884838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.17515885
PAW double counting = 4362376.55196808 -4361826.48507745
entropy T*S EENTRO = -0.01246469
eigenvalues EBANDS = -777.21951843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.09570264 eV
energy without entropy = 575.10816734 energy(sigma->0) = 575.09985754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1429473E+02 (-0.2661985E+01)
number of electron 135.9999975 magnetization -0.5429131
augmentation part -8.0427631 magnetization -0.5216550
Broyden mixing:
rms(total) = 0.22617E+02 rms(broyden)= 0.22617E+02
rms(prec ) = 0.22761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.0780 2.0780 0.7069 0.7069 0.7765 0.4794 0.4794 0.4800 0.2802 0.2802
0.2179 0.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2597.33749938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.84266348
PAW double counting = 4026681.78870197 -4026132.13772769
entropy T*S EENTRO = -0.05218283
eigenvalues EBANDS = -741.24300273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.39042824 eV
energy without entropy = 589.44261107 energy(sigma->0) = 589.40782252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5662887E+00 (-0.1253756E+01)
number of electron 135.9999978 magnetization -0.5508156
augmentation part -8.0897447 magnetization -0.5980767
Broyden mixing:
rms(total) = 0.26538E+02 rms(broyden)= 0.26538E+02
rms(prec ) = 0.26655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.0705 2.0705 0.7022 0.7022 0.7941 0.5032 0.5032 0.4677 0.3026 0.3026
0.2266 0.1889 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2605.74376447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.46482646
PAW double counting = 3976696.69158229 -3976147.10387202
entropy T*S EENTRO = -0.03049418
eigenvalues EBANDS = -733.73928801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 588.82413952 eV
energy without entropy = 588.85463370 energy(sigma->0) = 588.83430424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.4223491E+00 (-0.1468395E+00)
number of electron 135.9999977 magnetization -0.5529887
augmentation part -8.0912721 magnetization -0.5256604
Broyden mixing:
rms(total) = 0.26035E+02 rms(broyden)= 0.26035E+02
rms(prec ) = 0.26164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.0811 2.0811 0.7005 0.7005 0.7929 0.5005 0.5005 0.4635 0.3046 0.3046
0.2276 0.2082 0.2082 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -124.87298532
-Hartree energ DENC = -2606.38050290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.36294566
PAW double counting = 3993854.46361261 -3993304.89323060
entropy T*S EENTRO = 0.00598279
eigenvalues EBANDS = -733.64592815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = 588.40179047 eV
energy without entropy = 588.39580768 energy(sigma->0) = 588.39979620
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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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