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 06:03:44
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 0.173 0.657 0.962- 10 1.43
2 0.235 0.879 0.218- 35 1.56
3 0.967 0.256 0.803- 11 1.94 21 2.03 18 2.06 12 2.26 26 2.37 14 2.43
4 0.573 0.942 0.753-
5 0.877 0.580 0.165-
6 0.677 0.841 0.552- 25 1.87
7 0.014 0.607 0.616- 29 0.74 27 1.01
8 0.590 0.276 0.444-
9 0.659 0.925 0.146-
10 0.023 0.685 0.900- 1 1.43
11 0.196 0.221 0.844- 13 1.05 21 1.53 32 1.83 3 1.94 14 2.01 16 2.46
12 0.103 0.357 0.785- 18 1.37 14 1.51 21 1.77 3 2.26
13 0.305 0.195 0.879- 11 1.05 32 1.57 21 2.18 16 2.55 14 2.57
14 0.216 0.321 0.878- 21 0.60 12 1.51 11 2.01 3 2.43 13 2.57 18 2.62
15 0.326 0.481 0.724- 22 1.52
16 0.308 0.180 0.645- 32 1.75 31 2.14 11 2.46 13 2.55
17 0.844 0.102 0.396-
18 0.926 0.358 0.768- 12 1.37 26 2.00 3 2.06 14 2.62 21 2.66
19 0.327 0.969 0.416-
20 0.381 0.811 0.934-
21 0.181 0.294 0.889- 14 0.60 11 1.53 12 1.77 3 2.03 13 2.18 18 2.66
22 0.516 0.468 0.757- 15 1.52
23 0.108 0.095 0.779- 32 1.44
24 0.693 0.981 0.516-
25 0.684 0.803 0.394- 6 1.87
26 0.702 0.308 0.740- 18 2.00 3 2.37
27 0.031 0.637 0.541- 29 0.68 7 1.01
28 0.777 0.171 0.950-
29 0.087 0.617 0.575- 27 0.68 7 0.74
30 0.576 0.438 0.305-
31 0.078 0.186 0.534- 16 2.14
32 0.259 0.138 0.782- 23 1.44 13 1.57 16 1.75 11 1.83
33 0.321 0.808 0.416-
34 0.336 0.151 0.441-
35 0.154 0.951 0.234- 2 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)
0.172600990 0.656919380 0.961759890
0.235472330 0.878685440 0.218223230
0.967000460 0.255743880 0.803334550
0.572515060 0.942360600 0.753463970
0.876984560 0.580410110 0.165207190
0.676775110 0.840912330 0.552482050
0.014231170 0.607101580 0.615897990
0.590468720 0.276312970 0.443657110
0.659387670 0.924573020 0.146164320
0.023302240 0.684641660 0.900469350
0.196040720 0.220859510 0.844230410
0.102913000 0.357252490 0.784939600
0.305001230 0.194935930 0.878619590
0.215726260 0.320885300 0.877817920
0.325853120 0.481024270 0.724493790
0.308153120 0.180316080 0.644992970
0.843929620 0.101762100 0.396198000
0.926079250 0.357573330 0.768269670
0.326527300 0.968629750 0.415591440
0.380751310 0.810889360 0.934343860
0.180634340 0.294430230 0.888845180
0.515547550 0.468484460 0.756771550
0.107728760 0.094637230 0.778547060
0.692589320 0.981352720 0.515899870
0.684168480 0.802819940 0.394100470
0.702213920 0.307556770 0.740027790
0.031438690 0.636635380 0.541135240
0.776810330 0.171077890 0.949639550
0.087207150 0.617256120 0.574877940
0.576465320 0.437599750 0.304849530
0.078246720 0.185857480 0.533543140
0.258652220 0.137874210 0.782460800
0.320921370 0.807982610 0.415920950
0.335751990 0.150575190 0.440543660
0.154030410 0.950918960 0.233793180
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)
0.17260099 0.65691938 0.96175989
0.23547233 0.87868544 0.21822323
0.96700046 0.25574388 0.80333455
0.57251506 0.94236060 0.75346397
0.87698456 0.58041011 0.16520719
0.67677511 0.84091233 0.55248205
0.01423117 0.60710158 0.61589799
0.59046872 0.27631297 0.44365711
0.65938767 0.92457302 0.14616432
0.02330224 0.68464166 0.90046935
0.19604072 0.22085951 0.84423041
0.10291300 0.35725249 0.78493960
0.30500123 0.19493593 0.87861959
0.21572626 0.32088530 0.87781792
0.32585312 0.48102427 0.72449379
0.30815312 0.18031608 0.64499297
0.84392962 0.10176210 0.39619800
0.92607925 0.35757333 0.76826967
0.32652730 0.96862975 0.41559144
0.38075131 0.81088936 0.93434386
0.18063434 0.29443023 0.88884518
0.51554755 0.46848446 0.75677155
0.10772876 0.09463723 0.77854706
0.69258932 0.98135272 0.51589987
0.68416848 0.80281994 0.39410047
0.70221392 0.30755677 0.74002779
0.03143869 0.63663538 0.54113524
0.77681033 0.17107789 0.94963955
0.08720715 0.61725612 0.57487794
0.57646532 0.43759975 0.30484953
0.07824672 0.18585748 0.53354314
0.25865222 0.13787421 0.78246080
0.32092137 0.80798261 0.41592095
0.33575199 0.15057519 0.44054366
0.15403041 0.95091896 0.23379318
position of ions in cartesian coordinates (Angst):
1.32265865 12.91707146 10.42284199
1.80444801 17.27767968 2.36494188
7.41022123 5.02871749 8.70594539
4.38724016 18.52973071 8.16548494
6.72042038 11.41266203 1.79039327
5.18619535 16.53494324 5.98739162
0.10905488 11.93749908 6.67464665
4.52482085 5.43316956 4.80802745
5.05295365 18.17997175 1.58402074
0.17856740 13.46217742 9.75862047
1.50227964 4.34278263 9.14914445
0.78863261 7.02469144 8.50659453
2.33725493 3.83304469 9.52182894
1.65313190 6.30959974 9.51314103
2.49704504 9.45842832 7.85152757
2.36140817 3.54557311 6.98995651
6.46711707 2.00095835 4.29370074
7.09663790 7.03100015 8.32593816
2.50221135 19.04626364 4.50387249
2.91773536 15.94459857 10.12572734
1.38421901 5.78941106 9.63264632
3.95069243 9.21185679 8.20133005
0.82553626 1.86086132 8.43731691
5.30738122 19.29643667 5.59094103
5.24285148 15.78592876 4.27096926
5.38113549 6.04751952 8.01987357
0.24091783 12.51822514 5.86442329
5.95277524 3.36392166 10.29149071
0.66827711 12.13716881 6.23010170
4.41751139 8.60456764 3.30373362
0.59961244 3.65453421 5.78214573
1.98207783 2.71103438 8.47973113
2.45925255 15.88744286 4.50744347
2.57290107 2.96077502 4.77428618
1.18035043 18.69801460 2.53367748
--------------------------------------------------------------------------------------------------------
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 186678. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. 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 1048 (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 : 1432
total energy-change (2. order) : 0.1340447E+04 (-0.3942761E+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 = 164.31672954
-Hartree energ DENC = -2613.65976868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37254502
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00379567
eigenvalues EBANDS = -263.09753543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1340.44706639 eV
energy without entropy = 1340.44327072 energy(sigma->0) = 1340.44580116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7412927E+03 (-0.7055651E+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 = 164.31672954
-Hartree energ DENC = -2613.65976868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37254502
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01260944
eigenvalues EBANDS = -1004.37380044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.15439626 eV
energy without entropy = 599.16700571 energy(sigma->0) = 599.15859941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.2109649E+03 (-0.2057526E+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 = 164.31672954
-Hartree energ DENC = -2613.65976868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37254502
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00947680
eigenvalues EBANDS = -1215.34182819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 388.18950115 eV
energy without entropy = 388.19897795 energy(sigma->0) = 388.19266008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2143314E+02 (-0.2062385E+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 = 164.31672954
-Hartree energ DENC = -2613.65976868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37254502
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02307887
eigenvalues EBANDS = -1236.76136781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.75635946 eV
energy without entropy = 366.77943834 energy(sigma->0) = 366.76405242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1285238E+01 (-0.1219816E+01)
number of electron 136.0000006 magnetization 0.0918462
augmentation part -9.8453437 magnetization 0.0900251
Broyden mixing:
rms(total) = 0.22400E+03 rms(broyden)= 0.22400E+03
rms(prec ) = 0.22407E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2613.65976868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.37254502
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.06357010
eigenvalues EBANDS = -1238.00611500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.47112105 eV
energy without entropy = 365.53469115 energy(sigma->0) = 365.49231108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.6210549E+02 (-0.2014154E+03)
number of electron 135.9999989 magnetization 0.0626728
augmentation part -7.7382455 magnetization 0.2174474
Broyden mixing:
rms(total) = 0.49963E+02 rms(broyden)= 0.49962E+02
rms(prec ) = 0.50293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -3080.14945870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.88800621
PAW double counting = 5232908.99939879 -5232357.23968796
entropy T*S EENTRO = 0.00417607
eigenvalues EBANDS = -714.55432763
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.57661160 eV
energy without entropy = 427.57243553 energy(sigma->0) = 427.57521957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.6190433E+02 (-0.9938294E+02)
number of electron 136.0000006 magnetization 0.0584730
augmentation part -8.2715238 magnetization 0.1549415
Broyden mixing:
rms(total) = 0.25774E+02 rms(broyden)= 0.25774E+02
rms(prec ) = 0.26201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
0.8272 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2873.42403686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.98713927
PAW double counting = 3435824.57969168 -3435271.92427366
entropy T*S EENTRO = -0.01535372
eigenvalues EBANDS = -856.15246796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.48093746 eV
energy without entropy = 489.49629118 energy(sigma->0) = 489.48605537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1922743E+02 (-0.3250785E+02)
number of electron 136.0000006 magnetization 0.0596379
augmentation part -8.6934705 magnetization 0.0802051
Broyden mixing:
rms(total) = 0.37890E+02 rms(broyden)= 0.37890E+02
rms(prec ) = 0.38061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3563
0.8212 0.1925 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2886.49571424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.90381124
PAW double counting = 3438443.83696958 -3437891.71819124
entropy T*S EENTRO = -0.00247061
eigenvalues EBANDS = -824.41292710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.70837239 eV
energy without entropy = 508.71084300 energy(sigma->0) = 508.70919592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1224619E+02 (-0.3100402E+01)
number of electron 136.0000006 magnetization 0.0564045
augmentation part -8.8419804 magnetization 0.0777305
Broyden mixing:
rms(total) = 0.47180E+02 rms(broyden)= 0.47179E+02
rms(prec ) = 0.47368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4862
0.8572 0.5046 0.3633 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2883.01048478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.26657389
PAW double counting = 3320228.64792745 -3319676.24971576
entropy T*S EENTRO = -0.01806204
eigenvalues EBANDS = -840.04542372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.46218449 eV
energy without entropy = 496.48024653 energy(sigma->0) = 496.46820517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2198928E+02 (-0.1049292E+02)
number of electron 136.0000008 magnetization 0.0506342
augmentation part -8.6850648 magnetization 0.0562003
Broyden mixing:
rms(total) = 0.40636E+02 rms(broyden)= 0.40636E+02
rms(prec ) = 0.40669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.0098 0.9274 0.6783 0.2545 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2871.38600756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.98821674
PAW double counting = 3219463.53983130 -3218911.09344222
entropy T*S EENTRO = -0.03837632
eigenvalues EBANDS = -829.98683765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.45146804 eV
energy without entropy = 518.48984437 energy(sigma->0) = 518.46426015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3582158E+01 (-0.5659191E+01)
number of electron 135.9999996 magnetization 0.0556411
augmentation part -9.1478701 magnetization -0.0451531
Broyden mixing:
rms(total) = 0.40918E+02 rms(broyden)= 0.40917E+02
rms(prec ) = 0.40957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
1.4845 0.8789 0.8789 0.3236 0.3236 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2909.31304263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.59341610
PAW double counting = 3027714.48553972 -3027162.56446850
entropy T*S EENTRO = 0.03918687
eigenvalues EBANDS = -796.58900690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.86930970 eV
energy without entropy = 514.83012283 energy(sigma->0) = 514.85624741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.9176982E+01 (-0.6050466E+01)
number of electron 136.0000013 magnetization 0.1568820
augmentation part -8.7014351 magnetization -0.2322560
Broyden mixing:
rms(total) = 0.55407E+02 rms(broyden)= 0.55407E+02
rms(prec ) = 0.55439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
2.4992 1.1099 0.7375 0.7375 0.4052 0.2098 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2854.10429596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.60974267
PAW double counting = 2664275.32694964 -2663723.25362362
entropy T*S EENTRO = -0.00937005
eigenvalues EBANDS = -860.06210674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.69232785 eV
energy without entropy = 505.70169790 energy(sigma->0) = 505.69545120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6893882E+02 (-0.1709895E+02)
number of electron 136.0000005 magnetization 0.0685920
augmentation part -9.0805700 magnetization -0.7009826
Broyden mixing:
rms(total) = 0.12813E+03 rms(broyden)= 0.12813E+03
rms(prec ) = 0.12820E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.0318 0.9502 0.9502 0.6744 0.3563 0.2014 0.2702 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2832.52832341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.67688336
PAW double counting = 2057116.55587803 -2056564.74822015
entropy T*S EENTRO = -0.00053162
eigenvalues EBANDS = -958.25292545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.75351128 eV
energy without entropy = 436.75404290 energy(sigma->0) = 436.75368849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2870154E+02 (-0.9315285E+01)
number of electron 135.9999979 magnetization 0.0949584
augmentation part -9.5479064 magnetization -0.0956670
Broyden mixing:
rms(total) = 0.71659E+02 rms(broyden)= 0.71659E+02
rms(prec ) = 0.71818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7883
2.3559 0.8616 0.8616 0.8090 0.8090 0.5910 0.1996 0.3034 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2887.67170481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.70440466
PAW double counting = 2180968.22555014 -2180417.26455563
entropy T*S EENTRO = 0.00867108
eigenvalues EBANDS = -868.54302382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.45504953 eV
energy without entropy = 465.44637846 energy(sigma->0) = 465.45215917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5563076E+02 (-0.6733801E+01)
number of electron 135.9999966 magnetization 0.0916066
augmentation part -10.1045246 magnetization -0.1775217
Broyden mixing:
rms(total) = 0.68900E+02 rms(broyden)= 0.68900E+02
rms(prec ) = 0.69173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.2125 1.2125 0.7342 0.7342 0.7603 0.7603 0.5987 0.3023 0.3023 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2885.36872665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.77254483
PAW double counting = 2528307.67467064 -2527755.44506619
entropy T*S EENTRO = -0.00539301
eigenvalues EBANDS = -926.66316986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.82428733 eV
energy without entropy = 409.82968034 energy(sigma->0) = 409.82608500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4257312E+01 (-0.1130372E+01)
number of electron 135.9999966 magnetization 0.1060422
augmentation part -10.1245492 magnetization -0.0175711
Broyden mixing:
rms(total) = 0.71377E+02 rms(broyden)= 0.71377E+02
rms(prec ) = 0.71648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
1.1341 1.1341 0.7485 0.7485 0.7473 0.7473 0.6014 0.1995 0.3020 0.3020
0.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2890.65216124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.67555959
PAW double counting = 2534836.29675900 -2534284.13016556
entropy T*S EENTRO = 0.04169750
eigenvalues EBANDS = -925.71811179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.56697557 eV
energy without entropy = 405.52527807 energy(sigma->0) = 405.55307641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1624322E+01 (-0.1178503E+01)
number of electron 135.9999965 magnetization -0.0072441
augmentation part -10.1572378 magnetization -0.1079741
Broyden mixing:
rms(total) = 0.74132E+02 rms(broyden)= 0.74132E+02
rms(prec ) = 0.74392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
1.7101 1.7101 0.8470 0.8470 0.6788 0.6788 0.6507 0.2993 0.2993 0.1994
0.2710 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2888.29978745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.38425180
PAW double counting = 2523871.08970101 -2523318.81376046
entropy T*S EENTRO = 0.03349879
eigenvalues EBANDS = -930.08726329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.94265403 eV
energy without entropy = 403.90915524 energy(sigma->0) = 403.93148777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7950481E+02 (-0.1608083E+02)
number of electron 135.9999964 magnetization -0.0122911
augmentation part -9.9459873 magnetization -1.0978892
Broyden mixing:
rms(total) = 0.59042E+02 rms(broyden)= 0.59042E+02
rms(prec ) = 0.59230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
2.1028 2.1028 1.0919 1.0919 0.6274 0.6183 0.6183 0.4744 0.4744 0.3256
0.1992 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2903.04236809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.97676138
PAW double counting = 2597283.44456291 -2596731.76841571
entropy T*S EENTRO = -0.02395245
eigenvalues EBANDS = -843.59011372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.44746881 eV
energy without entropy = 483.47142126 energy(sigma->0) = 483.45545296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.7845821E+02 (-0.5522927E+02)
number of electron 136.0000010 magnetization 0.0543030
augmentation part -8.2300053 magnetization -2.1507030
Broyden mixing:
rms(total) = 0.22074E+02 rms(broyden)= 0.22074E+02
rms(prec ) = 0.22199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7845
1.9168 1.9168 1.1018 1.1018 0.9605 0.9605 0.4711 0.4711 0.5011 0.5011
0.3432 0.1993 0.2692 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -2945.64260159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.64174587
PAW double counting = 3276187.05413364 -3275636.95787516
entropy T*S EENTRO = -0.01102472
eigenvalues EBANDS = -749.29972734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 561.90567619 eV
energy without entropy = 561.91670091 energy(sigma->0) = 561.90935110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.7096427E+02 (-0.2500253E+02)
number of electron 136.0000013 magnetization -0.0167841
augmentation part -8.0635995 magnetization -1.2421996
Broyden mixing:
rms(total) = 0.49168E+02 rms(broyden)= 0.49168E+02
rms(prec ) = 0.49361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
1.8022 1.8022 1.3921 1.3921 0.7222 0.7222 0.4880 0.4880 0.5020 0.4420
0.4420 0.1993 0.3260 0.2699 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -3014.06348653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.58241429
PAW double counting = 4551389.23495540 -4550841.60091798
entropy T*S EENTRO = -0.00438715
eigenvalues EBANDS = -734.44686018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.94140652 eV
energy without entropy = 490.94579367 energy(sigma->0) = 490.94286890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1788673E+02 (-0.6181134E+01)
number of electron 136.0000014 magnetization -0.0664164
augmentation part -8.1527417 magnetization -1.2015390
Broyden mixing:
rms(total) = 0.58314E+02 rms(broyden)= 0.58314E+02
rms(prec ) = 0.58486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
1.6533 1.6533 1.4918 1.4918 0.7788 0.7788 0.5806 0.4723 0.4723 0.4756
0.4756 0.3749 0.3749 0.1993 0.2683 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -3033.74691048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.99054896
PAW double counting = 4913371.09900891 -4912824.56985993
entropy T*S EENTRO = -0.02281021
eigenvalues EBANDS = -729.11872182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.05467474 eV
energy without entropy = 473.07748495 energy(sigma->0) = 473.06227814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.9588719E+01 (-0.1596164E+01)
number of electron 136.0000015 magnetization -0.0733029
augmentation part -8.0804251 magnetization -1.0586460
Broyden mixing:
rms(total) = 0.62211E+02 rms(broyden)= 0.62211E+02
rms(prec ) = 0.62374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
1.5605 1.5605 1.4868 1.4868 0.8595 0.8595 0.5697 0.4849 0.4849 0.4956
0.4956 0.3655 0.3655 0.1993 0.3182 0.2712 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 164.31672954
-Hartree energ DENC = -3039.28685611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.96915181
PAW double counting = 5188151.68116023 -5187605.54356167
entropy T*S EENTRO = -0.01663888
eigenvalues EBANDS = -725.80351322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.46595578 eV
energy without entropy = 463.48259466 energy(sigma->0) = 463.47150207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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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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