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 2024.09.04 18:55:42
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 0.687 0.283 0.918- 16 2.00
2 0.320 0.479 0.316- 32 0.17 11 2.55 15 2.57
3 0.618 0.831 0.021- 13 0.64
4 0.448 0.177 0.729-
5 0.064 0.296 0.599-
6 0.047 0.694 0.846- 7 1.68 8 2.13
7 0.023 0.629 0.945- 6 1.68
8 0.872 0.777 0.869- 33 0.57 6 2.13
9 0.573 0.268 0.240-
10 0.701 0.696 0.595- 22 2.14 21 2.22
11 0.562 0.566 0.346- 22 1.81 2 2.55 32 2.63
12 0.688 0.543 0.665- 21 1.58
13 0.540 0.836 0.039- 3 0.64
14 0.417 0.700 0.910- 31 1.72
15 0.054 0.523 0.437- 2 2.57 32 2.65
16 0.858 0.327 0.803- 1 2.00 24 2.07
17 0.958 0.126 0.299-
18 0.872 0.453 0.254-
19 0.819 0.492 0.965-
20 0.288 0.466 0.728-
21 0.829 0.596 0.622- 12 1.58 10 2.22 22 2.48
22 0.662 0.633 0.437- 11 1.81 10 2.14 21 2.48
23 0.791 0.008 0.703- 26 2.21
24 0.103 0.358 0.860- 16 2.07
25 0.658 0.657 0.127- 28 2.64
26 0.735 0.962 0.520- 23 2.21
27 0.522 0.017 0.029-
28 0.985 0.686 0.181- 25 2.64
29 0.191 0.939 0.605-
30 0.265 0.189 0.447-
31 0.399 0.644 0.788- 14 1.72
32 0.325 0.470 0.319- 2 0.17 11 2.63 15 2.65
33 0.825 0.780 0.829- 8 0.57
34 0.671 0.386 0.842-
35 0.398 0.343 0.002-
-----------------------------------------------------------------------------
| |
| 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)
0.686980770 0.283321130 0.917536820
0.319602640 0.478544760 0.315629730
0.617644970 0.830975580 0.021438380
0.448472480 0.176895750 0.729371230
0.064491850 0.296241360 0.599401440
0.047371070 0.694008120 0.845593150
0.023005320 0.629147400 0.945251490
0.872004710 0.776819580 0.869125850
0.572620770 0.268202950 0.240319990
0.700862850 0.696143690 0.594760960
0.562052530 0.565837270 0.345895000
0.687750600 0.542952410 0.664661000
0.539671560 0.836435420 0.038690720
0.417006940 0.699931250 0.909594990
0.054478830 0.522575230 0.436864850
0.857942940 0.327014140 0.803402420
0.957732390 0.126330440 0.299314950
0.871704800 0.453248240 0.253815260
0.818959370 0.492137190 0.965471260
0.287708270 0.465855790 0.728372570
0.829184940 0.596051880 0.621786350
0.662268250 0.632567770 0.436993190
0.790645400 0.007834960 0.702728170
0.103389140 0.357951660 0.859775730
0.658119730 0.656655080 0.126795450
0.735182630 0.962223740 0.520206010
0.521710240 0.017130290 0.029350040
0.984985230 0.686042650 0.181257400
0.190876280 0.939104650 0.604598740
0.265316810 0.188654540 0.446551950
0.398531380 0.644489960 0.787512910
0.325366240 0.470365080 0.318504340
0.825020200 0.779987640 0.828704650
0.670959200 0.385560610 0.841931410
0.397633920 0.342751960 0.001633190
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.68698077 0.28332113 0.91753682
0.31960264 0.47854476 0.31562973
0.61764497 0.83097558 0.02143838
0.44847248 0.17689575 0.72937123
0.06449185 0.29624136 0.59940144
0.04737107 0.69400812 0.84559315
0.02300532 0.62914740 0.94525149
0.87200471 0.77681958 0.86912585
0.57262077 0.26820295 0.24031999
0.70086285 0.69614369 0.59476096
0.56205253 0.56583727 0.34589500
0.68775060 0.54295241 0.66466100
0.53967156 0.83643542 0.03869072
0.41700694 0.69993125 0.90959499
0.05447883 0.52257523 0.43686485
0.85794294 0.32701414 0.80340242
0.95773239 0.12633044 0.29931495
0.87170480 0.45324824 0.25381526
0.81895937 0.49213719 0.96547126
0.28770827 0.46585579 0.72837257
0.82918494 0.59605188 0.62178635
0.66226825 0.63256777 0.43699319
0.79064540 0.00783496 0.70272817
0.10338914 0.35795166 0.85977573
0.65811973 0.65665508 0.12679545
0.73518263 0.96222374 0.52020601
0.52171024 0.01713029 0.02935004
0.98498523 0.68604265 0.18125740
0.19087628 0.93910465 0.60459874
0.26531681 0.18865454 0.44655195
0.39853138 0.64448996 0.78751291
0.32536624 0.47036508 0.31850434
0.82502020 0.77998764 0.82870465
0.67095920 0.38556061 0.84193141
0.39763392 0.34275196 0.00163319
position of ions in cartesian coordinates (Angst):
5.26440234 5.57097171 9.94358508
2.44914699 9.40967347 3.42056145
4.73307517 16.33955593 0.23233330
3.43668946 3.47831882 7.90438566
0.49420750 5.82502349 6.49586925
0.36300925 13.64635106 9.16391282
0.17629207 12.37098824 10.24393616
6.68225929 15.27468108 9.41894281
4.38805022 5.27370143 2.60441021
5.37078211 13.68834299 6.44557916
4.30706474 11.12611482 3.74855405
5.27030162 10.67612753 7.20310407
4.13555713 16.44691331 0.41930139
3.19556588 13.76281816 9.85751740
0.41747672 10.27544901 4.73441796
6.57450254 6.43011174 8.70668091
7.33919908 2.48404807 3.24375394
6.67996105 8.91226547 2.75066196
6.27576755 9.67694278 10.46306307
2.20473724 9.16016898 7.89356292
6.35412711 11.72022772 6.73846034
5.07502783 12.43824332 4.73580882
6.05879476 0.15405960 7.61564789
0.79228132 7.03843929 9.31761313
5.04323730 12.91187450 1.37411526
5.63377801 18.92030162 5.63760778
3.99791774 0.33683461 0.31807401
7.54804032 13.48972523 1.96433357
1.46270402 18.46570864 6.55219374
2.03314925 3.70953309 4.83939959
3.05398582 12.67267053 8.53448216
2.49331403 9.24883560 3.45171434
6.32221229 15.33697496 8.98088776
5.14162745 7.58131683 9.12422959
3.04710849 6.73956606 0.01769930
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 271186. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. 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 1354
Maximum index for augmentation-charges 1049 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) : 0.2162672E+04 (-0.3847950E+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 = 1019.94611906
-Hartree energ DENC = -2725.24824855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.58780647
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00934851
eigenvalues EBANDS = -171.68483883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2162.67226699 eV
energy without entropy = 2162.68161551 energy(sigma->0) = 2162.67538316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.6913547E+03 (-0.6634225E+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 = 1019.94611906
-Hartree energ DENC = -2725.24824855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.58780647
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00520747
eigenvalues EBANDS = -863.04365375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1471.31759312 eV
energy without entropy = 1471.32280059 energy(sigma->0) = 1471.31932895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) :-0.1818514E+03 (-0.1760139E+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 = 1019.94611906
-Hartree energ DENC = -2725.24824855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.58780647
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00534330
eigenvalues EBANDS = -1044.90559910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1289.46619854 eV
energy without entropy = 1289.46085524 energy(sigma->0) = 1289.46441744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.3553657E+02 (-0.3451085E+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 = 1019.94611906
-Hartree energ DENC = -2725.24824855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.58780647
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03049308
eigenvalues EBANDS = -1080.46732345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1253.92962396 eV
energy without entropy = 1253.89913089 energy(sigma->0) = 1253.91945961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.1694609E+01 (-0.1678136E+01)
number of electron 135.9999884 magnetization 0.0997606
augmentation part -7.3754367 magnetization 0.0433424
Broyden mixing:
rms(total) = 0.32495E+03 rms(broyden)= 0.32495E+03
rms(prec ) = 0.32498E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2725.24824855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -301.58780647
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03724455
eigenvalues EBANDS = -1082.16868442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1252.23501447 eV
energy without entropy = 1252.19776992 energy(sigma->0) = 1252.22259962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1081638E+02 (-0.1604911E+03)
number of electron 135.9999903 magnetization 0.1421404
augmentation part -6.6954518 magnetization -0.2185004
Broyden mixing:
rms(total) = 0.94893E+02 rms(broyden)= 0.94893E+02
rms(prec ) = 0.95083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -3110.77572706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.25891348
PAW double counting = 8517375.79378231 -8516822.27622352
entropy T*S EENTRO = -0.02170150
eigenvalues EBANDS = -690.44372975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1263.05139376 eV
energy without entropy = 1263.07309526 energy(sigma->0) = 1263.05862759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) :-0.6445270E+02 (-0.2857568E+03)
number of electron 135.9999899 magnetization 0.1251551
augmentation part -6.0733997 magnetization 0.1593557
Broyden mixing:
rms(total) = 0.68929E+02 rms(broyden)= 0.68929E+02
rms(prec ) = 0.69437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
1.6734 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2765.85608658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.05797666
PAW double counting = 11635230.70936882-11634679.26637737
entropy T*S EENTRO = -0.02421203
eigenvalues EBANDS = -1096.93993244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.59869050 eV
energy without entropy = 1198.62290252 energy(sigma->0) = 1198.60676117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.1315786E+03 (-0.2629078E+03)
number of electron 135.9999915 magnetization 0.1130316
augmentation part -6.2628379 magnetization 0.1688952
Broyden mixing:
rms(total) = 0.29785E+02 rms(broyden)= 0.29785E+02
rms(prec ) = 0.30555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
1.3876 0.6637 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -3073.54565313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.39703354
PAW double counting = 16287660.29799037-16287110.34466320
entropy T*S EENTRO = -0.00014872
eigenvalues EBANDS = -656.86715042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1330.17724812 eV
energy without entropy = 1330.17739684 energy(sigma->0) = 1330.17729769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.4226269E+02 (-0.1317710E+03)
number of electron 135.9999905 magnetization 0.0856076
augmentation part -6.8534423 magnetization 0.3325023
Broyden mixing:
rms(total) = 0.22490E+02 rms(broyden)= 0.22489E+02
rms(prec ) = 0.22877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
1.3492 0.8025 0.8025 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2868.86397250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.22069981
PAW double counting = 14767260.59813490-14766710.00496922
entropy T*S EENTRO = 0.00299642
eigenvalues EBANDS = -819.10545810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1372.43993845 eV
energy without entropy = 1372.43694203 energy(sigma->0) = 1372.43893964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.1313988E+02 (-0.2783414E+02)
number of electron 135.9999905 magnetization 0.0831794
augmentation part -7.2093026 magnetization -0.0341390
Broyden mixing:
rms(total) = 0.37000E+02 rms(broyden)= 0.37000E+02
rms(prec ) = 0.37059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
1.3722 0.8386 0.8386 0.3461 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2929.93222877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.52529158
PAW double counting = 14840910.46975857-14840360.30110047
entropy T*S EENTRO = -0.00466568
eigenvalues EBANDS = -745.16056522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1385.57981361 eV
energy without entropy = 1385.58447928 energy(sigma->0) = 1385.58136883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) : 0.9809963E-02 (-0.4107749E+01)
number of electron 135.9999903 magnetization 0.0974498
augmentation part -7.4073682 magnetization 0.0702625
Broyden mixing:
rms(total) = 0.37911E+02 rms(broyden)= 0.37911E+02
rms(prec ) = 0.37952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
1.0524 0.9520 0.9520 0.4781 0.3327 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2939.25520409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.39480899
PAW double counting = 14990427.11539924-14989877.17993496
entropy T*S EENTRO = 0.00609603
eigenvalues EBANDS = -735.73583042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1385.58962357 eV
energy without entropy = 1385.58352754 energy(sigma->0) = 1385.58759156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.7615081E+01 (-0.1027489E+01)
number of electron 135.9999902 magnetization 0.0050509
augmentation part -7.4515318 magnetization -0.0403680
Broyden mixing:
rms(total) = 0.48196E+02 rms(broyden)= 0.48196E+02
rms(prec ) = 0.48259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
2.3195 0.6820 0.6820 1.0013 0.7618 0.4012 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2920.75034386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.69463960
PAW double counting = 13933608.12412180-13933057.62170395
entropy T*S EENTRO = -0.01771845
eigenvalues EBANDS = -762.09907976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1377.97454294 eV
energy without entropy = 1377.99226139 energy(sigma->0) = 1377.98044909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.1979576E+01 (-0.6127179E+01)
number of electron 135.9999903 magnetization -0.0181658
augmentation part -7.2794216 magnetization -0.0794364
Broyden mixing:
rms(total) = 0.26054E+02 rms(broyden)= 0.26054E+02
rms(prec ) = 0.26234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
2.5595 0.9071 0.9071 0.7743 0.7743 0.4074 0.4074 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2974.04322499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.07474438
PAW double counting = 18670065.20557541-18669517.34486139
entropy T*S EENTRO = 0.02754371
eigenvalues EBANDS = -709.80922864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1375.99496649 eV
energy without entropy = 1375.96742278 energy(sigma->0) = 1375.98578525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.1287395E+02 (-0.7710475E+01)
number of electron 135.9999909 magnetization -0.0335498
augmentation part -7.2394510 magnetization 0.0618815
Broyden mixing:
rms(total) = 0.32916E+02 rms(broyden)= 0.32916E+02
rms(prec ) = 0.32938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
1.8422 1.8422 1.0617 0.6411 0.6411 0.3563 0.3563 0.3685 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2980.11057563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.44481262
PAW double counting = 19782726.72488200-19782179.32004473
entropy T*S EENTRO = 0.01108554
eigenvalues EBANDS = -691.02552743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1388.86891390 eV
energy without entropy = 1388.85782836 energy(sigma->0) = 1388.86521872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.3782190E+00 (-0.1736237E+01)
number of electron 135.9999908 magnetization -0.0319075
augmentation part -7.2425969 magnetization -0.2524918
Broyden mixing:
rms(total) = 0.32999E+02 rms(broyden)= 0.32999E+02
rms(prec ) = 0.33026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
1.8617 1.8617 1.0581 0.6403 0.6403 0.3518 0.3518 0.3609 0.2176 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2977.59029462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.57174462
PAW double counting = 19446243.84849753-19445696.28619267
entropy T*S EENTRO = -0.05536851
eigenvalues EBANDS = -693.13167096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1389.24713291 eV
energy without entropy = 1389.30250143 energy(sigma->0) = 1389.26558908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.3931428E+00 (-0.2722700E+00)
number of electron 135.9999908 magnetization -0.0313848
augmentation part -7.2443679 magnetization -0.2793608
Broyden mixing:
rms(total) = 0.32108E+02 rms(broyden)= 0.32108E+02
rms(prec ) = 0.32131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.8491 1.8491 1.0122 0.6592 0.6592 0.2643 0.3545 0.3545 0.3480 0.2393
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2978.24215513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.54842194
PAW double counting = 19450236.21282244-19449688.67968440
entropy T*S EENTRO = -0.02167484
eigenvalues EBANDS = -692.11451720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1389.64027570 eV
energy without entropy = 1389.66195053 energy(sigma->0) = 1389.64750064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.5150296E-02 (-0.2395174E-01)
number of electron 135.9999908 magnetization -0.0583009
augmentation part -7.2424155 magnetization -0.3413673
Broyden mixing:
rms(total) = 0.33130E+02 rms(broyden)= 0.33130E+02
rms(prec ) = 0.33152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
2.1220 2.1220 0.8448 0.6788 0.6788 0.4483 0.4483 0.3632 0.3632 0.2778
0.2264 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2978.62602649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.54357605
PAW double counting = 19451422.96432608-19450875.43277086
entropy T*S EENTRO = -0.02723298
eigenvalues EBANDS = -691.72320046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1389.64542599 eV
energy without entropy = 1389.67265897 energy(sigma->0) = 1389.65450365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6803803E+00 (-0.1791394E+01)
number of electron 135.9999908 magnetization -0.0644063
augmentation part -7.1615782 magnetization -0.0666477
Broyden mixing:
rms(total) = 0.34296E+02 rms(broyden)= 0.34296E+02
rms(prec ) = 0.34318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
2.1220 2.1220 0.8446 0.6789 0.6789 0.4484 0.4484 0.3631 0.3631 0.2778
0.2273 0.1394 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2992.62003867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.60826008
PAW double counting = 19223944.24716586-19223396.82113139
entropy T*S EENTRO = 0.03946621
eigenvalues EBANDS = -676.94530241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.32580629 eV
energy without entropy = 1390.28634008 energy(sigma->0) = 1390.31265088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.6388112E+00 (-0.1760533E+00)
number of electron 135.9999908 magnetization -0.0613589
augmentation part -7.1564872 magnetization -0.0382118
Broyden mixing:
rms(total) = 0.36661E+02 rms(broyden)= 0.36661E+02
rms(prec ) = 0.36679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
2.0933 2.0933 0.7220 0.6830 0.6830 0.4577 0.4577 0.2642 0.2642 0.4254
0.3279 0.2819 0.1502 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2990.90827927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.59378080
PAW double counting = 19177887.35056716-19177339.93029308
entropy T*S EENTRO = 0.02342985
eigenvalues EBANDS = -678.01093314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.96461747 eV
energy without entropy = 1390.94118762 energy(sigma->0) = 1390.95680752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) : 0.2586205E-01 (-0.2553521E-01)
number of electron 135.9999908 magnetization -0.0889917
augmentation part -7.1541780 magnetization -0.0767466
Broyden mixing:
rms(total) = 0.36487E+02 rms(broyden)= 0.36487E+02
rms(prec ) = 0.36504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.1043 2.1043 0.7363 0.7363 0.6757 0.3246 0.4461 0.4461 0.4471 0.2297
0.2297 0.2891 0.2891 0.2120 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2989.92669127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.61524041
PAW double counting = 19136825.90826640-19136278.47362011
entropy T*S EENTRO = 0.02165621
eigenvalues EBANDS = -678.95779807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.99047951 eV
energy without entropy = 1390.96882330 energy(sigma->0) = 1390.98326077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.9168681E+00 (-0.8910000E-01)
number of electron 135.9999907 magnetization -0.0554454
augmentation part -7.1565191 magnetization 0.1968496
Broyden mixing:
rms(total) = 0.35322E+02 rms(broyden)= 0.35322E+02
rms(prec ) = 0.35332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
2.0929 2.0929 0.7388 0.7388 0.6862 0.4550 0.4550 0.2945 0.2945 0.4398
0.2876 0.2876 0.2378 0.2056 0.2056 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2990.90364505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.51811029
PAW double counting = 19165373.55083265-19164826.17764020
entropy T*S EENTRO = 0.00210792
eigenvalues EBANDS = -677.08010413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1391.90734765 eV
energy without entropy = 1391.90523973 energy(sigma->0) = 1391.90664501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.4399615E+00 (-0.3009125E-01)
number of electron 135.9999907 magnetization -0.1868002
augmentation part -7.1596707 magnetization -0.2596547
Broyden mixing:
rms(total) = 0.34763E+02 rms(broyden)= 0.34763E+02
rms(prec ) = 0.34777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5775
2.0908 2.0908 0.7379 0.7379 0.6817 0.4547 0.4547 0.4409 0.3104 0.2887
0.2887 0.2410 0.2289 0.2289 0.1614 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2990.56884905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.52383977
PAW double counting = 19206710.61564953-19206163.23147792
entropy T*S EENTRO = -0.00107126
eigenvalues EBANDS = -677.85693215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1391.46738615 eV
energy without entropy = 1391.46845741 energy(sigma->0) = 1391.46774323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) :-0.7543023E+00 (-0.1338372E+00)
number of electron 135.9999907 magnetization -0.1623271
augmentation part -7.1583028 magnetization 0.8313031
Broyden mixing:
rms(total) = 0.34123E+02 rms(broyden)= 0.34123E+02
rms(prec ) = 0.34140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.1006 2.1006 0.4302 0.4302 0.7226 0.7226 0.7131 0.4296 0.4296 0.4348
0.4348 0.4265 0.2517 0.2517 0.2992 0.2992 0.2508 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2987.27835878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.57403460
PAW double counting = 19040619.40302631-19040071.99104083
entropy T*S EENTRO = 0.01690348
eigenvalues EBANDS = -681.89731853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.71308382 eV
energy without entropy = 1390.69618033 energy(sigma->0) = 1390.70744932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1531549E+00 (-0.2391557E-01)
number of electron 135.9999907 magnetization -0.2157332
augmentation part -7.1592903 magnetization 0.5207121
Broyden mixing:
rms(total) = 0.34879E+02 rms(broyden)= 0.34879E+02
rms(prec ) = 0.34897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.0931 2.0931 0.5254 0.5254 0.7957 0.7190 0.7190 0.3823 0.5552 0.5552
0.4432 0.4432 0.2559 0.2559 0.3894 0.3080 0.3080 0.2531 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2986.71705973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.58203628
PAW double counting = 19059153.90294740-19058606.49157754
entropy T*S EENTRO = 0.00876259
eigenvalues EBANDS = -682.59501433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.55992888 eV
energy without entropy = 1390.55116629 energy(sigma->0) = 1390.55700801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.2028662E+00 (-0.2795331E-01)
number of electron 135.9999907 magnetization -0.1951748
augmentation part -7.1694725 magnetization 0.8187143
Broyden mixing:
rms(total) = 0.34834E+02 rms(broyden)= 0.34834E+02
rms(prec ) = 0.34853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
2.0781 2.0781 0.7496 0.7496 0.7481 0.6205 0.6205 0.5124 0.3980 0.4409
0.4409 0.4304 0.4304 0.3819 0.3091 0.3091 0.2530 0.2540 0.2540 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2986.85691117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.53391273
PAW double counting = 19080151.96080979-19079604.56484462
entropy T*S EENTRO = 0.00785222
eigenvalues EBANDS = -682.68983758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.35706267 eV
energy without entropy = 1390.34921045 energy(sigma->0) = 1390.35444527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.4716252E+00 (-0.3776236E-01)
number of electron 135.9999908 magnetization -0.2654113
augmentation part -7.1597133 magnetization 0.5171747
Broyden mixing:
rms(total) = 0.34843E+02 rms(broyden)= 0.34843E+02
rms(prec ) = 0.34863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.0622 2.0622 0.8267 0.8267 0.5482 0.7437 0.7437 0.7469 0.3928 0.5219
0.5219 0.4600 0.4600 0.2541 0.2541 0.3903 0.3070 0.3070 0.2542 0.2359
0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2986.75161533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.54590623
PAW double counting = 19078578.27464606-19078030.89362163
entropy T*S EENTRO = 0.01352638
eigenvalues EBANDS = -683.24549854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1389.88543747 eV
energy without entropy = 1389.87191109 energy(sigma->0) = 1389.88092868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1468834E+00 (-0.5491198E-01)
number of electron 135.9999907 magnetization -0.2146635
augmentation part -7.1602390 magnetization 0.8459800
Broyden mixing:
rms(total) = 0.34562E+02 rms(broyden)= 0.34562E+02
rms(prec ) = 0.34580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
2.0793 2.0793 0.8050 0.8050 0.7721 0.7721 0.7167 0.4859 0.4859 0.3850
0.5308 0.5308 0.4548 0.4548 0.2536 0.2536 0.4080 0.3086 0.3086 0.3109
0.2526 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2987.74209495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.45926484
PAW double counting = 19003127.99663264-19002580.61689994
entropy T*S EENTRO = 0.03264164
eigenvalues EBANDS = -682.21260040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.03232090 eV
energy without entropy = 1389.99967926 energy(sigma->0) = 1390.02144035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.2911003E+00 (-0.2760285E-01)
number of electron 135.9999907 magnetization -0.2422865
augmentation part -7.1592441 magnetization 0.5751758
Broyden mixing:
rms(total) = 0.34408E+02 rms(broyden)= 0.34407E+02
rms(prec ) = 0.34425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.0415 2.0415 1.0491 1.0491 0.6534 0.6534 0.7841 0.7841 0.3905 0.7158
0.5560 0.5560 0.4755 0.4755 0.2535 0.2535 0.4013 0.3066 0.3066 0.3085
0.3085 0.2525 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1019.94611906
-Hartree energ DENC = -2988.67014328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.52589367
PAW double counting = 18966478.47154021-18965931.07738597
entropy T*S EENTRO = 0.01675680
eigenvalues EBANDS = -680.92535966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1390.32342119 eV
energy without entropy = 1390.30666439 energy(sigma->0) = 1390.31783559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
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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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