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 2024.08.31 06:51:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.929 0.528 0.106- 19 2.32 14 2.39 3 2.43
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.135 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.093 0.284 0.335- 18 2.29 2 2.34 7 2.35 8 2.60
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.34 22 2.38 4 2.60 18 2.65
9 0.832 0.545 0.524- 11 2.36 27 2.36 6 2.62
10 0.772 0.243 0.882- 5 2.37 28 2.37 12 2.40 31 2.46
11 0.063 0.510 0.653- 16 2.35 9 2.36 6 2.42 25 2.42
12 0.015 0.206 0.760- 26 2.35 10 2.40 15 2.52
13 0.902 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.140 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.421 0.462 0.122- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.365 0.289 0.422- 4 2.29 29 2.33 20 2.35 8 2.65
19 0.691 0.482 0.208- 17 2.30 1 2.32 24 2.34
20 0.643 0.313 0.342- 23 2.34 18 2.35 24 2.39 2 2.43
21 0.327 0.317 0.011- 7 2.34 26 2.35 30 2.38 23 2.38
22 0.434 0.438 0.521- 24 2.37 8 2.38 29 2.43 27 2.47 25 2.48
23 0.563 0.348 0.143- 20 2.34 5 2.34 21 2.38 17 2.49
24 0.692 0.429 0.402- 19 2.34 22 2.37 6 2.39 20 2.39
25 0.318 0.555 0.549- 35 1.73 11 2.42 22 2.48 27 2.55
26 0.274 0.232 0.865- 12 2.35 21 2.35 28 2.40 15 2.50
27 0.598 0.517 0.656- 35 1.68 32 2.36 9 2.36 22 2.47 25 2.55
28 0.538 0.209 0.753- 10 2.37 26 2.40 31 2.53
29 0.397 0.329 0.623- 18 2.33 15 2.33 31 2.37 22 2.43
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.668 0.326 0.727- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.53
32 0.630 0.436 0.815- 30 2.32 14 2.35 27 2.36 31 2.39
33 0.655 0.704 0.624- 34 0.73
34 0.668 0.716 0.560- 33 0.73
35 0.454 0.581 0.668- 27 1.68 25 1.73
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)
0.928940510 0.527622300 0.106364360
0.850551290 0.233209510 0.428137820
0.135367200 0.448076800 0.196330920
0.092834450 0.284040650 0.334531740
0.818326490 0.331917040 0.026988070
0.956724330 0.421256130 0.517921260
0.082236610 0.333438580 0.137221540
0.199198570 0.405839860 0.390350250
0.832496590 0.545323940 0.523999880
0.772308550 0.243382850 0.881693590
0.062655010 0.510024890 0.653019400
0.015212410 0.205531730 0.760245650
0.902331290 0.310180520 0.593702590
0.863709030 0.442675290 0.954999850
0.139531600 0.323432130 0.736945710
0.098371360 0.434301150 0.819355110
0.421497780 0.461643580 0.121912370
0.364902470 0.289055040 0.421661180
0.690585740 0.481767630 0.207892670
0.642897030 0.313222260 0.341815740
0.326938100 0.317376390 0.011188460
0.434018300 0.438182130 0.521136910
0.563319460 0.348269640 0.142816940
0.692300720 0.428889320 0.401603250
0.318057500 0.555105550 0.549342570
0.274321470 0.231573520 0.865342530
0.597935560 0.516938050 0.655596270
0.538036960 0.208512680 0.752998990
0.396655640 0.328974480 0.622580440
0.367896940 0.426121660 0.920304190
0.668487920 0.325690560 0.726878220
0.629976850 0.435990980 0.814657290
0.654749930 0.704079210 0.623554310
0.668156150 0.716079260 0.560383920
0.453930450 0.580946830 0.668418230
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= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
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)
0.92894051 0.52762230 0.10636436
0.85055129 0.23320951 0.42813782
0.13536720 0.44807680 0.19633092
0.09283445 0.28404065 0.33453174
0.81832649 0.33191704 0.02698807
0.95672433 0.42125613 0.51792126
0.08223661 0.33343858 0.13722154
0.19919857 0.40583986 0.39035025
0.83249659 0.54532394 0.52399988
0.77230855 0.24338285 0.88169359
0.06265501 0.51002489 0.65301940
0.01521241 0.20553173 0.76024565
0.90233129 0.31018052 0.59370259
0.86370903 0.44267529 0.95499985
0.13953160 0.32343213 0.73694571
0.09837136 0.43430115 0.81935511
0.42149778 0.46164358 0.12191237
0.36490247 0.28905504 0.42166118
0.69058574 0.48176763 0.20789267
0.64289703 0.31322226 0.34181574
0.32693810 0.31737639 0.01118846
0.43401830 0.43818213 0.52113691
0.56331946 0.34826964 0.14281694
0.69230072 0.42888932 0.40160325
0.31805750 0.55510555 0.54934257
0.27432147 0.23157352 0.86534253
0.59793556 0.51693805 0.65559627
0.53803696 0.20851268 0.75299899
0.39665564 0.32897448 0.62258044
0.36789694 0.42612166 0.92030419
0.66848792 0.32569056 0.72687822
0.62997685 0.43599098 0.81465729
0.65474993 0.70407921 0.62355431
0.66815615 0.71607926 0.56038392
0.45393045 0.58094683 0.66841823
position of ions in cartesian coordinates (Angst):
7.11856402 10.37469005 1.15269822
6.51785959 4.58562192 4.63984087
1.03733239 8.81057893 2.12768923
0.71139967 5.58511971 3.62540744
6.27091773 6.52651795 0.29247673
7.33147421 8.28320141 5.61284735
0.63018737 6.55643614 1.48710551
1.52647856 7.98006975 4.23032715
6.37950462 10.72275916 5.67872294
5.91827765 4.78566132 9.55514268
0.48013161 10.02867041 7.07694102
0.11657422 4.04139096 8.23897977
6.91465491 6.09911058 6.43410933
6.61868867 8.70436849 10.34958167
1.06924460 6.35967832 7.98647227
0.75382957 8.53970694 8.87956436
3.22997964 9.07734388 1.32119605
2.79628412 5.68371816 4.56965184
5.29202758 9.47304509 2.25298692
4.92658423 6.15892062 3.70434605
2.50535935 6.24060369 0.12125225
3.32592563 8.61601904 5.64769619
4.31677335 6.84806076 1.54774431
5.30516965 8.43329359 4.35227884
2.43730643 10.91509594 5.95336826
2.10215286 4.55345328 9.37794199
4.58203999 10.16460457 7.10486723
4.12303103 4.10000568 8.16044583
3.03961183 6.46865810 6.74706610
2.81923104 8.37887281 9.97357579
5.12268978 6.40408605 7.87736826
4.82757560 8.57293424 8.82865286
5.01741419 13.84437991 6.75762018
5.12014739 14.08033810 6.07302624
3.47851443 11.42321561 7.24382215
--------------------------------------------------------------------------------------------------------
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 655271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 4144 (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 : 1664
total energy-change (2. order) : 0.6098779E+03 (-0.3899426E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12266.09612752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08352587
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00005037
eigenvalues EBANDS = -187.38526588
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.87786155 eV
energy without entropy = 609.87781118 energy(sigma->0) = 609.87784476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6964937E+03 (-0.6601205E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12266.09612752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08352587
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02391783
eigenvalues EBANDS = -883.85500208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61584286 eV
energy without entropy = -86.59192503 energy(sigma->0) = -86.60787025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7578860E+02 (-0.7401453E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12266.09612752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08352587
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02614010
eigenvalues EBANDS = -959.64137890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.40444194 eV
energy without entropy = -162.37830184 energy(sigma->0) = -162.39572858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3044211E+01 (-0.3022207E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12266.09612752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08352587
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02818848
eigenvalues EBANDS = -962.68354147
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.44865290 eV
energy without entropy = -165.42046442 energy(sigma->0) = -165.43925674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1423760E+00 (-0.1422949E+00)
number of electron 136.0000001 magnetization 30.2947671
augmentation part -6.9893099 magnetization 27.0858028
Broyden mixing:
rms(total) = 0.25375E+01 rms(broyden)= 0.25373E+01
rms(prec ) = 0.26761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12266.09612752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08352587
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02833080
eigenvalues EBANDS = -962.82577518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.59102893 eV
energy without entropy = -165.56269813 energy(sigma->0) = -165.58158533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.7294995E+04 (-0.6945494E+04)
number of electron 136.0000043 magnetization 30.1812629
augmentation part -6.6958424 magnetization 27.7140356
Broyden mixing:
rms(total) = 0.11351E+02 rms(broyden)= 0.11233E+02
rms(prec ) = 0.11824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0155
0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12374.90469544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.88546013
PAW double counting = 6208.70383238 -5649.15260848
entropy T*S EENTRO = -0.00824469
eigenvalues EBANDS = -8165.41138094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7460.58610736 eV
energy without entropy = -7460.57786267 energy(sigma->0) = -7460.58335913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7339791E+04 (-0.6781429E+03)
number of electron 135.9999995 magnetization 27.6053510
augmentation part -6.9598614 magnetization 21.5367812
Broyden mixing:
rms(total) = 0.26387E+01 rms(broyden)= 0.22895E+01
rms(prec ) = 0.23223E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
0.4834 0.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12371.36703063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.40219902
PAW double counting = 6366.17515911 -5806.43391189
entropy T*S EENTRO = 0.00111356
eigenvalues EBANDS = -837.84074815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.79516708 eV
energy without entropy = -120.79628064 energy(sigma->0) = -120.79553826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1834880E+02 (-0.7736049E+01)
number of electron 135.9999995 magnetization 22.7018220
augmentation part -7.0413638 magnetization 19.8350580
Broyden mixing:
rms(total) = 0.15292E+01 rms(broyden)= 0.15065E+01
rms(prec ) = 0.15400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
1.3142 0.0290 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12408.09072232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.67553534
PAW double counting = 9070.54714800 -8510.52833109
entropy T*S EENTRO = -0.04011584
eigenvalues EBANDS = -813.42886138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.14396803 eV
energy without entropy = -139.10385219 energy(sigma->0) = -139.13059609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6069327E+00 (-0.1808454E+02)
number of electron 136.0000001 magnetization 20.1393914
augmentation part -7.0032125 magnetization 17.8332180
Broyden mixing:
rms(total) = 0.10890E+01 rms(broyden)= 0.10877E+01
rms(prec ) = 0.11276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
1.6315 0.0290 0.5503 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12460.94790222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.84666769
PAW double counting = 12631.58595583 -12084.33749019
entropy T*S EENTRO = -0.03259849
eigenvalues EBANDS = -751.24464792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.75090075 eV
energy without entropy = -139.71830226 energy(sigma->0) = -139.74003459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3759386E+03 (-0.2720654E+03)
number of electron 136.0000008 magnetization 20.1350705
augmentation part -6.8523827 magnetization 17.9570212
Broyden mixing:
rms(total) = 0.66608E+01 rms(broyden)= 0.66014E+01
rms(prec ) = 0.68718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5538
1.6319 0.5504 0.5504 0.0290 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12481.68298618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.03557613
PAW double counting = 13496.35048123 -12939.15481864
entropy T*S EENTRO = -0.02451899
eigenvalues EBANDS = -1116.21451394
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.68948271 eV
energy without entropy = -515.66496373 energy(sigma->0) = -515.68130972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3804730E+03 (-0.3127419E+03)
number of electron 135.9999996 magnetization 17.0698193
augmentation part -6.9429867 magnetization 13.5322662
Broyden mixing:
rms(total) = 0.10496E+01 rms(broyden)= 0.76995E+00
rms(prec ) = 0.79911E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.0048 0.8408 0.4488 0.4488 0.0290 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12481.66436196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.42444272
PAW double counting = 13515.98993297 -12958.58142948
entropy T*S EENTRO = 0.01602296
eigenvalues EBANDS = -739.62462065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.21644894 eV
energy without entropy = -135.23247190 energy(sigma->0) = -135.22178993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1685298E+02 (-0.3198378E+01)
number of electron 135.9999994 magnetization 15.7609977
augmentation part -6.9467289 magnetization 14.1806528
Broyden mixing:
rms(total) = 0.79390E+00 rms(broyden)= 0.78067E+00
rms(prec ) = 0.81176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.0758 0.8037 0.0290 0.5542 0.4123 0.4123 0.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12501.85433836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.32128873
PAW double counting = 14259.35358240 -13701.06042069
entropy T*S EENTRO = -0.01595127
eigenvalues EBANDS = -732.24345979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.06942650 eV
energy without entropy = -152.05347524 energy(sigma->0) = -152.06410942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.3413575E+03 (-0.2930370E+03)
number of electron 136.0000074 magnetization 15.6410279
augmentation part -6.9287614 magnetization 12.2159576
Broyden mixing:
rms(total) = 0.78065E+01 rms(broyden)= 0.76627E+01
rms(prec ) = 0.84294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
2.0760 0.7978 0.0290 0.5760 0.4114 0.4114 0.0159 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12509.00960593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.92198637
PAW double counting = 14208.74687769 -13647.99143558
entropy T*S EENTRO = 0.02168529
eigenvalues EBANDS = -1068.34495239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.42696735 eV
energy without entropy = -493.44865264 energy(sigma->0) = -493.43419578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3425744E+03 (-0.6927605E+03)
number of electron 135.9999995 magnetization 14.1695998
augmentation part -6.9284705 magnetization 12.7419366
Broyden mixing:
rms(total) = 0.14670E+01 rms(broyden)= 0.86251E+00
rms(prec ) = 0.90320E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
2.1264 0.8880 0.5103 0.5103 0.3444 0.3444 0.0290 0.0159 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12511.69202684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.72681609
PAW double counting = 14217.67131191 -13658.06121112
entropy T*S EENTRO = 0.00432790
eigenvalues EBANDS = -726.12058703
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.85255134 eV
energy without entropy = -150.85687924 energy(sigma->0) = -150.85399397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1813317E+02 (-0.9630558E+01)
number of electron 135.9999986 magnetization 12.8349492
augmentation part -6.9229390 magnetization 11.8729632
Broyden mixing:
rms(total) = 0.12909E+01 rms(broyden)= 0.12593E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
2.1335 0.9135 0.4877 0.4877 0.0290 0.4665 0.4665 0.3175 0.0159 0.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12517.87730949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.71669982
PAW double counting = 14393.95858936 -13835.59121570
entropy T*S EENTRO = 0.00752531
eigenvalues EBANDS = -731.83905974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.98572015 eV
energy without entropy = -168.99324546 energy(sigma->0) = -168.98822858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.3914365E+04 (-0.3385444E+04)
number of electron 136.0000017 magnetization 12.8534395
augmentation part -6.7763147 magnetization 13.1374082
Broyden mixing:
rms(total) = 0.11293E+02 rms(broyden)= 0.11253E+02
rms(prec ) = 0.11491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
2.1330 0.9177 0.4860 0.4860 0.0290 0.4863 0.4405 0.3194 0.0159 0.0180
0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12525.36670206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.90446452
PAW double counting = 14287.08107551 -13730.07784583
entropy T*S EENTRO = 0.01277150
eigenvalues EBANDS = -4636.16753248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4083.35024794 eV
energy without entropy = -4083.36301944 energy(sigma->0) = -4083.35450510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3936828E+04 (-0.4428954E+03)
number of electron 135.9999995 magnetization 9.3401724
augmentation part -6.8681465 magnetization 9.1534184
Broyden mixing:
rms(total) = 0.11183E+01 rms(broyden)= 0.79819E+00
rms(prec ) = 0.82932E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
2.5676 0.8584 0.8584 0.5619 0.5619 0.3914 0.3914 0.0290 0.2272 0.0159
0.0180 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12525.39730109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.66553463
PAW double counting = 14287.26008394 -13729.81472799
entropy T*S EENTRO = 0.01017148
eigenvalues EBANDS = -702.98778041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.52263877 eV
energy without entropy = -146.53281024 energy(sigma->0) = -146.52602926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.8669266E+01 (-0.3902874E+01)
number of electron 135.9999996 magnetization 6.5618473
augmentation part -6.9158484 magnetization 6.2662144
Broyden mixing:
rms(total) = 0.69554E+00 rms(broyden)= 0.67820E+00
rms(prec ) = 0.70815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
3.1331 1.5421 0.9035 0.4662 0.4662 0.5386 0.4207 0.4207 0.0290 0.2193
0.0159 0.0180 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12539.47854327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.70509256
PAW double counting = 14914.22391586 -14358.93103093
entropy T*S EENTRO = 0.00163676
eigenvalues EBANDS = -691.37524075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.19190496 eV
energy without entropy = -155.19354172 energy(sigma->0) = -155.19245055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3733974E+03 (-0.3017807E+03)
number of electron 136.0000014 magnetization 6.4229729
augmentation part -6.7537655 magnetization 6.8522872
Broyden mixing:
rms(total) = 0.65805E+01 rms(broyden)= 0.65109E+01
rms(prec ) = 0.67765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5891
3.1129 1.6106 0.8817 0.4618 0.4618 0.5315 0.4234 0.4234 0.2184 0.0290
0.0558 0.0159 0.0180 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12543.84412240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.95979994
PAW double counting = 14177.03675385 -13620.16635636
entropy T*S EENTRO = -0.01856201
eigenvalues EBANDS = -1058.70965085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.58928777 eV
energy without entropy = -528.57072576 energy(sigma->0) = -528.58310043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3752193E+03 (-0.5647834E+03)
number of electron 135.9999997 magnetization 5.3893308
augmentation part -6.8813962 magnetization 5.3761833
Broyden mixing:
rms(total) = 0.12037E+01 rms(broyden)= 0.93355E+00
rms(prec ) = 0.97667E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
3.1439 1.9005 0.8426 0.5844 0.5844 0.5134 0.4327 0.3751 0.3751 0.2440
0.0290 0.1015 0.0159 0.0180 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12542.54325371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.83290998
PAW double counting = 14030.52568816 -13476.64450722
entropy T*S EENTRO = 0.01382281
eigenvalues EBANDS = -684.96128362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.36999362 eV
energy without entropy = -153.38381643 energy(sigma->0) = -153.37460122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.3637675E+04 (-0.3247188E+04)
number of electron 136.0000052 magnetization 5.3575935
augmentation part -6.4380667 magnetization -0.2129103
Broyden mixing:
rms(total) = 0.10647E+02 rms(broyden)= 0.10527E+02
rms(prec ) = 0.11282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5735
3.1732 1.8991 0.8414 0.5792 0.5792 0.5098 0.4305 0.3719 0.3719 0.2459
0.0290 0.1019 0.0159 0.0180 0.0057 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12540.00502365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.74394424
PAW double counting = 13709.36654205 -13181.69093200
entropy T*S EENTRO = 0.00299096
eigenvalues EBANDS = -4294.04658124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3791.04449819 eV
energy without entropy = -3791.04748915 energy(sigma->0) = -3791.04549517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1019848E+04 (-0.5502619E+04)
number of electron 136.0000049 magnetization 5.3504819
augmentation part -6.7840906 magnetization 2.8793026
Broyden mixing:
rms(total) = 0.10751E+02 rms(broyden)= 0.10368E+02
rms(prec ) = 0.11292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5430
3.2394 1.9136 0.8537 0.5416 0.5416 0.5383 0.4284 0.3715 0.3715 0.2374
0.0290 0.1033 0.0159 0.0180 0.0121 0.0121 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12540.71856035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.00132950
PAW double counting = 13682.84194752 -13103.78762566
entropy T*S EENTRO = -0.02745579
eigenvalues EBANDS = -5368.27184832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4810.89242217 eV
energy without entropy = -4810.86496638 energy(sigma->0) = -4810.88327024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.4625546E+04 (-0.9085427E+03)
number of electron 135.9999987 magnetization 5.3396640
augmentation part -6.7575674 magnetization 5.4699393
Broyden mixing:
rms(total) = 0.32433E+01 rms(broyden)= 0.24809E+01
rms(prec ) = 0.25492E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
3.3062 1.9074 0.8443 0.5356 0.5356 0.5513 0.4180 0.3685 0.3685 0.2407
0.1095 0.0290 0.0159 0.0180 0.0231 0.0231 0.0051 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12541.38109544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.03503613
PAW double counting = 13708.93539289 -13151.86524508
entropy T*S EENTRO = 0.00928595
eigenvalues EBANDS = -723.08204889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.34629677 eV
energy without entropy = -185.35558272 energy(sigma->0) = -185.34939208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.4507262E+03 (-0.4232101E+03)
number of electron 136.0000005 magnetization 5.1908355
augmentation part -6.7698718 magnetization 2.2858465
Broyden mixing:
rms(total) = 0.81449E+01 rms(broyden)= 0.81007E+01
rms(prec ) = 0.83081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
3.3098 1.9157 0.8433 0.5399 0.5399 0.5556 0.4229 0.3628 0.3628 0.2389
0.1104 0.0290 0.0159 0.0180 0.0320 0.0320 0.0074 0.0074 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12539.15562836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.05455207
PAW double counting = 13747.43921327 -13193.30694563
entropy T*S EENTRO = -0.01773221
eigenvalues EBANDS = -1167.04933405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -636.07252912 eV
energy without entropy = -636.05479690 energy(sigma->0) = -636.06661838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) : 0.4565166E+03 (-0.5150475E+03)
number of electron 135.9999989 magnetization 5.1894035
augmentation part -6.8207667 magnetization 5.2459767
Broyden mixing:
rms(total) = 0.24767E+01 rms(broyden)= 0.23838E+01
rms(prec ) = 0.23999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4766
3.3723 1.9165 0.8248 0.5286 0.5286 0.5925 0.4144 0.3515 0.3515 0.2432
0.1295 0.0290 0.0895 0.0714 0.0159 0.0180 0.0349 0.0084 0.0084 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12539.49041956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.74973823
PAW double counting = 13780.76793816 -13230.02825850
entropy T*S EENTRO = 0.02376122
eigenvalues EBANDS = -708.15170454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.55597151 eV
energy without entropy = -179.57973273 energy(sigma->0) = -179.56389191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1034049E+04 (-0.9250999E+03)
number of electron 136.0000721 magnetization 5.0063686
augmentation part -6.6878434 magnetization 2.3313976
Broyden mixing:
rms(total) = 0.90022E+01 rms(broyden)= 0.88284E+01
rms(prec ) = 0.96235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
3.4434 1.9232 0.8025 0.6148 0.5275 0.5275 0.4328 0.3662 0.3662 0.2340
0.1140 0.0798 0.0798 0.0290 0.0612 0.0159 0.0180 0.0364 0.0084 0.0084
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12540.69613385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.30921993
PAW double counting = 13775.19415816 -13197.12497527
entropy T*S EENTRO = -0.01889957
eigenvalues EBANDS = -1766.72268659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1213.60530712 eV
energy without entropy = -1213.58640755 energy(sigma->0) = -1213.59900726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1010008E+04 (-0.7957481E+04)
number of electron 135.9999997 magnetization 5.5324321
augmentation part -6.8201339 magnetization 4.9918710
Broyden mixing:
rms(total) = 0.16878E+01 rms(broyden)= 0.10743E+01
rms(prec ) = 0.11581E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4557
3.5379 1.7594 0.7388 0.5971 0.5971 0.5724 0.4280 0.4280 0.3019 0.3019
0.2062 0.1572 0.1572 0.0977 0.0290 0.0159 0.0180 0.0313 0.0313 0.0085
0.0085 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12542.14856877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.44137020
PAW double counting = 13796.68006277 -13305.05287792
entropy T*S EENTRO = -0.00991387
eigenvalues EBANDS = -671.69685400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.59707206 eV
energy without entropy = -203.58715819 energy(sigma->0) = -203.59376743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.4660879E+02 (-0.1340561E+02)
number of electron 136.0000001 magnetization 4.8113181
augmentation part -6.8754821 magnetization 4.8983743
Broyden mixing:
rms(total) = 0.75803E+00 rms(broyden)= 0.70630E+00
rms(prec ) = 0.73399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4664
3.8229 1.8380 0.7666 0.5837 0.5837 0.6097 0.4394 0.4394 0.3136 0.3136
0.2523 0.2523 0.1326 0.1326 0.1002 0.0290 0.0159 0.0180 0.0318 0.0318
0.0085 0.0085 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12535.09732389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.36302936
PAW double counting = 14120.65362093 -13562.41762859
entropy T*S EENTRO = 0.02186726
eigenvalues EBANDS = -694.85823962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.98828334 eV
energy without entropy = -157.01015060 energy(sigma->0) = -156.99557243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1106100E+02 (-0.9525873E+01)
number of electron 135.9999997 magnetization 3.1638748
augmentation part -6.8758023 magnetization 3.2620945
Broyden mixing:
rms(total) = 0.80944E+00 rms(broyden)= 0.80577E+00
rms(prec ) = 0.83522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
4.3794 2.3400 0.8658 0.6838 0.6838 0.5632 0.5632 0.4498 0.4498 0.3547
0.3547 0.2276 0.2276 0.1280 0.1280 0.0992 0.0290 0.0159 0.0180 0.0318
0.0318 0.0085 0.0085 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12535.31783223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.04125201
PAW double counting = 13993.00549639 -13435.00700494
entropy T*S EENTRO = 0.02675727
eigenvalues EBANDS = -704.78790143
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.04928702 eV
energy without entropy = -168.07604430 energy(sigma->0) = -168.05820612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.4551661E+05 (-0.4294450E+05)
number of electron 136.0063391 magnetization 3.1648074
augmentation part -6.4161499 magnetization 3.7003622
Broyden mixing:
rms(total) = 0.10740E+02 rms(broyden)= 0.10566E+02
rms(prec ) = 0.11530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
4.3789 2.3404 0.8662 0.6843 0.6843 0.5620 0.5620 0.4498 0.4498 0.3543
0.3543 0.2277 0.2277 0.1280 0.1280 0.0991 0.0290 0.0159 0.0180 0.0318
0.0318 0.0085 0.0085 0.0010 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.98466224
-Hartree energ DENC = -12530.20978608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.36156730
PAW double counting = 13631.27571532 -12843.72622306
entropy T*S EENTRO = -0.00513155
eigenvalues EBANDS = -46454.70231751
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45684.65686024 eV
energy without entropy = -45684.65172869 energy(sigma->0) = -45684.65514973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
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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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