vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 15:09:31
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 0.928 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.095 0.284 0.334- 18 2.29 2 2.34 7 2.35 8 2.62
5 0.819 0.333 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.62
7 0.082 0.334 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 4 2.62 18 2.66
9 0.832 0.546 0.522- 11 2.36 27 2.36 6 2.62
10 0.772 0.244 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.36 6 2.41 25 2.42
12 0.016 0.206 0.762- 26 2.34 10 2.40 15 2.52
13 0.902 0.311 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.140 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.819- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.421 0.463 0.121- 19 2.29 30 2.33 3 2.35 23 2.53
18 0.366 0.290 0.422- 4 2.29 29 2.32 20 2.35 8 2.66
19 0.689 0.482 0.208- 17 2.29 1 2.31 24 2.34
20 0.644 0.313 0.342- 18 2.35 23 2.35 24 2.41 2 2.43
21 0.327 0.318 0.011- 7 2.34 26 2.34 30 2.38 23 2.38
22 0.435 0.438 0.521- 24 2.37 8 2.38 29 2.44 25 2.48 27 2.48
23 0.564 0.348 0.143- 5 2.34 20 2.35 21 2.38 17 2.53
24 0.693 0.430 0.401- 19 2.34 22 2.37 6 2.39 20 2.41
25 0.317 0.554 0.549- 35 1.75 11 2.42 22 2.48 27 2.55
26 0.275 0.232 0.866- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.599 0.518 0.655- 35 1.68 32 2.36 9 2.36 22 2.48 25 2.55
28 0.538 0.209 0.752- 10 2.38 26 2.40 31 2.53
29 0.398 0.328 0.623- 18 2.32 15 2.33 31 2.37 22 2.44
30 0.368 0.427 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.53
32 0.630 0.437 0.814- 30 2.32 14 2.35 27 2.36 31 2.39
33 0.654 0.699 0.625- 34 0.74
34 0.662 0.711 0.560- 33 0.74
35 0.453 0.581 0.669- 27 1.68 25 1.75
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)
0.928202880 0.527793140 0.107523750
0.852320830 0.233280350 0.428420140
0.135544850 0.448381270 0.195584280
0.094887790 0.283613280 0.333931240
0.818763980 0.332883280 0.026604760
0.957050380 0.421571200 0.518243950
0.082489640 0.333606740 0.137245950
0.198673420 0.406689900 0.389910790
0.832091680 0.545564550 0.521643480
0.772240680 0.243956480 0.882295850
0.061384940 0.510565390 0.652729230
0.015822850 0.205667900 0.762034080
0.902430530 0.310517390 0.593673400
0.864264540 0.443636250 0.954561280
0.139558390 0.323568180 0.736824340
0.098920030 0.434723740 0.818952850
0.420698100 0.463020940 0.121344870
0.365630560 0.289505420 0.421871730
0.689043380 0.482137230 0.207638910
0.643729050 0.313070160 0.342123390
0.327039280 0.318272080 0.011149700
0.434806750 0.437729490 0.520805830
0.563647030 0.347830110 0.142797030
0.692892100 0.429560910 0.401178320
0.316825140 0.554240170 0.548913770
0.275324110 0.232097050 0.866194060
0.598888400 0.517515370 0.655067570
0.538108780 0.209305060 0.752404450
0.397571760 0.328190630 0.623167770
0.368427620 0.427145340 0.920282250
0.669611840 0.326364590 0.727650490
0.630337040 0.436792030 0.814437830
0.653796100 0.698601680 0.625187420
0.661616710 0.710539460 0.560195300
0.452819070 0.580735400 0.669302120
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)
0.92820288 0.52779314 0.10752375
0.85232083 0.23328035 0.42842014
0.13554485 0.44838127 0.19558428
0.09488779 0.28361328 0.33393124
0.81876398 0.33288328 0.02660476
0.95705038 0.42157120 0.51824395
0.08248964 0.33360674 0.13724595
0.19867342 0.40668990 0.38991079
0.83209168 0.54556455 0.52164348
0.77224068 0.24395648 0.88229585
0.06138494 0.51056539 0.65272923
0.01582285 0.20566790 0.76203408
0.90243053 0.31051739 0.59367340
0.86426454 0.44363625 0.95456128
0.13955839 0.32356818 0.73682434
0.09892003 0.43472374 0.81895285
0.42069810 0.46302094 0.12134487
0.36563056 0.28950542 0.42187173
0.68904338 0.48213723 0.20763891
0.64372905 0.31307016 0.34212339
0.32703928 0.31827208 0.01114970
0.43480675 0.43772949 0.52080583
0.56364703 0.34783011 0.14279703
0.69289210 0.42956091 0.40117832
0.31682514 0.55424017 0.54891377
0.27532411 0.23209705 0.86619406
0.59888840 0.51751537 0.65506757
0.53810878 0.20930506 0.75240445
0.39757176 0.32819063 0.62316777
0.36842762 0.42714534 0.92028225
0.66961184 0.32636459 0.72765049
0.63033704 0.43679203 0.81443783
0.65379610 0.69860168 0.62518742
0.66161671 0.71053946 0.56019530
0.45281907 0.58073540 0.66930212
position of ions in cartesian coordinates (Angst):
7.11291149 10.37804929 1.16526283
6.53141975 4.58701485 4.64290045
1.03869374 8.81656575 2.11959769
0.72713462 5.57671629 3.61889967
6.27427026 6.54551722 0.28832270
7.33397277 8.28939666 5.61634443
0.63212636 6.55974269 1.48737004
1.52245428 7.99678417 4.22556461
6.37640175 10.72749030 5.65318602
5.91775755 4.79694066 9.56166952
0.47039893 10.03929832 7.07379638
0.12125208 4.04406848 8.25836145
6.91541539 6.10573449 6.43379299
6.62294560 8.72326395 10.34482878
1.06944990 6.36235348 7.98515695
0.75803408 8.54801637 8.87520496
3.22385161 9.10442705 1.31504591
2.80186354 5.69257402 4.57193362
5.28020833 9.48031257 2.25023685
4.93296008 6.15592986 3.70768013
2.50613471 6.25821574 0.12083220
3.33196761 8.60711873 5.64410819
4.31928356 6.83941824 1.54752854
5.30970145 8.44649913 4.34767376
2.42786273 10.89807989 5.94872124
2.10983619 4.56374750 9.38717024
4.58934170 10.17595647 7.09913757
4.12358139 4.11558633 8.15400265
3.04663215 6.45324518 6.75343115
2.82329769 8.39900153 9.97333802
5.13130249 6.41733957 7.88573755
4.83033577 8.58868537 8.82627452
5.01010489 13.73667469 6.77531862
5.07003501 13.97140846 6.07098212
3.46999782 11.41905824 7.25340109
--------------------------------------------------------------------------------------------------------
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 655265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. 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 1353
Maximum index for augmentation-charges 4139 (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) : 0.6092555E+03 (-0.3899112E+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 = 8995.23914914
-Hartree energ DENC = -12276.45607905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13726934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00237237
eigenvalues EBANDS = -186.85071090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.25553043 eV
energy without entropy = 609.25315806 energy(sigma->0) = 609.25473964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6962617E+03 (-0.6611125E+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 = 8995.23914914
-Hartree energ DENC = -12276.45607905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13726934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02990998
eigenvalues EBANDS = -883.08010243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.00614345 eV
energy without entropy = -86.97623347 energy(sigma->0) = -86.99617346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7546644E+02 (-0.7369391E+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 = 8995.23914914
-Hartree energ DENC = -12276.45607905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13726934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02512319
eigenvalues EBANDS = -958.55133377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.47258801 eV
energy without entropy = -162.44746481 energy(sigma->0) = -162.46421361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3054795E+01 (-0.3032398E+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 = 8995.23914914
-Hartree energ DENC = -12276.45607905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13726934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02707317
eigenvalues EBANDS = -961.60417866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.52738287 eV
energy without entropy = -165.50030970 energy(sigma->0) = -165.51835848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1384300E+00 (-0.1383545E+00)
number of electron 135.9999992 magnetization 30.2927938
augmentation part -6.9901913 magnetization 27.0964815
Broyden mixing:
rms(total) = 0.25342E+01 rms(broyden)= 0.25340E+01
rms(prec ) = 0.26715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12276.45607905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13726934
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02719005
eigenvalues EBANDS = -961.74249173
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.66581282 eV
energy without entropy = -165.63862277 energy(sigma->0) = -165.65674947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2760639E+02 (-0.6025868E+01)
number of electron 135.9999994 magnetization 24.6562723
augmentation part -7.0276021 magnetization 21.1601257
Broyden mixing:
rms(total) = 0.15841E+01 rms(broyden)= 0.15840E+01
rms(prec ) = 0.16720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
1.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12384.07896441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.94530521
PAW double counting = 6201.34636761 -5642.17481143
entropy T*S EENTRO = -0.01386545
eigenvalues EBANDS = -842.51978204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.05942410 eV
energy without entropy = -138.04555865 energy(sigma->0) = -138.05480228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1044456E+04 (-0.9620153E+03)
number of electron 136.0000019 magnetization 24.4097562
augmentation part -7.0572632 magnetization 22.9877618
Broyden mixing:
rms(total) = 0.56845E+01 rms(broyden)= 0.55701E+01
rms(prec ) = 0.58947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
1.0400 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12482.08341468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.64230019
PAW double counting = 10050.34302814 -9492.13936975
entropy T*S EENTRO = -0.03586176
eigenvalues EBANDS = -1793.28476847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1182.51574988 eV
energy without entropy = -1182.47988812 energy(sigma->0) = -1182.50379596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1055695E+04 (-0.2923436E+03)
number of electron 135.9999994 magnetization 21.4617478
augmentation part -7.0718151 magnetization 17.7170595
Broyden mixing:
rms(total) = 0.14852E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.12108E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.3756 0.6834 0.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12478.92760775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.06181987
PAW double counting = 10160.87018730 -9602.32542554
entropy T*S EENTRO = 0.00602953
eigenvalues EBANDS = -746.70947452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.82117401 eV
energy without entropy = -126.82720354 energy(sigma->0) = -126.82318386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1439810E+02 (-0.3911835E+01)
number of electron 135.9999992 magnetization 17.9398181
augmentation part -7.0258273 magnetization 14.7467450
Broyden mixing:
rms(total) = 0.87664E+00 rms(broyden)= 0.85765E+00
rms(prec ) = 0.89199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
1.7948 0.7181 0.7181 0.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12490.94870045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.12481999
PAW double counting = 11637.68306870 -11078.91949156
entropy T*S EENTRO = -0.00162661
eigenvalues EBANDS = -744.23464186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21927494 eV
energy without entropy = -141.21764833 energy(sigma->0) = -141.21873274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7030957E+01 (-0.1396946E+01)
number of electron 135.9999991 magnetization 14.1174569
augmentation part -6.9420338 magnetization 12.3214246
Broyden mixing:
rms(total) = 0.71183E+00 rms(broyden)= 0.71082E+00
rms(prec ) = 0.73959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
2.3186 0.0631 0.8900 0.8900 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12512.09564107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.86566306
PAW double counting = 12739.13499937 -12181.56283135
entropy T*S EENTRO = -0.01303441
eigenvalues EBANDS = -727.17499837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.25023205 eV
energy without entropy = -148.23719764 energy(sigma->0) = -148.24588725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.7361984E+00 (-0.4135077E+00)
number of electron 135.9999992 magnetization 9.9107336
augmentation part -6.9326269 magnetization 8.8113017
Broyden mixing:
rms(total) = 0.55121E+00 rms(broyden)= 0.55117E+00
rms(prec ) = 0.57029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.6769 0.0631 1.0247 1.0247 0.8307 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12537.20519975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.32051258
PAW double counting = 13575.66026452 -13017.47205743
entropy T*S EENTRO = -0.00055484
eigenvalues EBANDS = -702.97530718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98643042 eV
energy without entropy = -148.98587558 energy(sigma->0) = -148.98624548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6863415E+01 (-0.3744551E+00)
number of electron 135.9999993 magnetization 6.4585352
augmentation part -6.9351447 magnetization 5.9246156
Broyden mixing:
rms(total) = 0.43317E+00 rms(broyden)= 0.43315E+00
rms(prec ) = 0.44813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
3.0619 1.7155 0.0631 0.9292 0.9292 0.6828 0.5651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12549.22890973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.73389973
PAW double counting = 13733.70852916 -13176.29745500
entropy T*S EENTRO = 0.00422693
eigenvalues EBANDS = -693.62927416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.84984569 eV
energy without entropy = -155.85407263 energy(sigma->0) = -155.85125467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2341013E+01 (-0.5940357E+01)
number of electron 135.9999995 magnetization 6.4329042
augmentation part -6.9284001 magnetization 6.4245493
Broyden mixing:
rms(total) = 0.53367E+00 rms(broyden)= 0.53344E+00
rms(prec ) = 0.55999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
3.0873 1.7272 0.9274 0.9274 0.0631 0.6832 0.5658 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12544.42624081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.20982018
PAW double counting = 13366.57336413 -12811.40002819
entropy T*S EENTRO = 0.01123599
eigenvalues EBANDS = -694.06630664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.19085886 eV
energy without entropy = -158.20209485 energy(sigma->0) = -158.19460419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1338480E+02 (-0.1156222E+02)
number of electron 135.9999989 magnetization 5.5529000
augmentation part -6.8800263 magnetization 5.5513464
Broyden mixing:
rms(total) = 0.98696E+00 rms(broyden)= 0.98496E+00
rms(prec ) = 0.10431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
3.2947 1.9445 0.9489 0.9489 0.0631 0.6885 0.5956 0.4708 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12545.87354809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.93479082
PAW double counting = 13372.48677241 -12812.15796803
entropy T*S EENTRO = 0.01101084
eigenvalues EBANDS = -711.43406902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.57565588 eV
energy without entropy = -171.58666672 energy(sigma->0) = -171.57932616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5725133E+01 (-0.5033561E+01)
number of electron 135.9999992 magnetization 4.0215851
augmentation part -6.8950123 magnetization 4.0937720
Broyden mixing:
rms(total) = 0.38118E+00 rms(broyden)= 0.37991E+00
rms(prec ) = 0.40638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
3.5867 2.1507 0.9912 0.9912 0.0631 0.6764 0.6764 0.4495 0.4495 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12540.06364606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.57274578
PAW double counting = 13221.47480744 -12662.63329980
entropy T*S EENTRO = 0.01959757
eigenvalues EBANDS = -708.40217338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.85052317 eV
energy without entropy = -165.87012075 energy(sigma->0) = -165.85705570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2455564E+01 (-0.4705172E+00)
number of electron 135.9999993 magnetization 1.9913764
augmentation part -6.8877625 magnetization 2.0694951
Broyden mixing:
rms(total) = 0.28275E+00 rms(broyden)= 0.28247E+00
rms(prec ) = 0.30197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
4.7402 2.7145 1.2535 0.8703 0.8703 0.0631 0.7103 0.6245 0.4611 0.4611
0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12531.32797256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.65275539
PAW double counting = 13058.79056246 -12500.48294170
entropy T*S EENTRO = 0.02714571
eigenvalues EBANDS = -716.98706239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.30608703 eV
energy without entropy = -168.33323274 energy(sigma->0) = -168.31513560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3863821E+01 (-0.3143807E+00)
number of electron 135.9999992 magnetization 1.3791401
augmentation part -6.8895875 magnetization 1.3583486
Broyden mixing:
rms(total) = 0.26122E+00 rms(broyden)= 0.26118E+00
rms(prec ) = 0.28147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
5.3426 2.6292 1.5965 0.8533 0.8533 0.0631 0.8634 0.6303 0.5847 0.4916
0.4916 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12518.87015171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.86684260
PAW double counting = 12837.65080318 -12279.87204878
entropy T*S EENTRO = 0.02383288
eigenvalues EBANDS = -730.56243818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16990837 eV
energy without entropy = -172.19374125 energy(sigma->0) = -172.17785266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1638772E+01 (-0.1024553E+00)
number of electron 135.9999992 magnetization 0.9623639
augmentation part -6.8958860 magnetization 0.9292176
Broyden mixing:
rms(total) = 0.28583E+00 rms(broyden)= 0.28580E+00
rms(prec ) = 0.30900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
5.8994 2.7780 1.7223 1.0596 0.9185 0.9185 0.0631 0.7078 0.7078 0.5893
0.4598 0.4598 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12515.25800844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.58724446
PAW double counting = 12901.19464833 -12343.50074985
entropy T*S EENTRO = 0.02484102
eigenvalues EBANDS = -735.00910395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80868051 eV
energy without entropy = -173.83352153 energy(sigma->0) = -173.81696085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7875845E+00 (-0.2892986E-01)
number of electron 135.9999992 magnetization 0.4974770
augmentation part -6.9012418 magnetization 0.4727578
Broyden mixing:
rms(total) = 0.29739E+00 rms(broyden)= 0.29738E+00
rms(prec ) = 0.32187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
6.4747 2.8171 1.4560 1.4560 0.9338 0.9338 1.0009 0.0631 0.6411 0.6411
0.5789 0.4778 0.4778 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12507.76480637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19735730
PAW double counting = 12831.58141466 -12273.70710260
entropy T*S EENTRO = 0.02520577
eigenvalues EBANDS = -742.86055605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.59626505 eV
energy without entropy = -174.62147082 energy(sigma->0) = -174.60466697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3101174E+00 (-0.3247383E-01)
number of electron 135.9999993 magnetization 0.3447755
augmentation part -6.9048377 magnetization 0.3310678
Broyden mixing:
rms(total) = 0.25407E+00 rms(broyden)= 0.25407E+00
rms(prec ) = 0.27507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
6.7266 2.7301 1.8283 1.8283 0.9092 0.9092 0.9758 0.0631 0.6655 0.6655
0.6409 0.5976 0.4705 0.4705 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12500.90866164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54064962
PAW double counting = 12790.38256245 -12232.73270122
entropy T*S EENTRO = 0.02541947
eigenvalues EBANDS = -748.83905392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28614764 eV
energy without entropy = -174.31156711 energy(sigma->0) = -174.29462080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.9701651E+01 (-0.3326798E+01)
number of electron 135.9999990 magnetization 0.3451591
augmentation part -6.8868999 magnetization 0.3148969
Broyden mixing:
rms(total) = 0.87001E+00 rms(broyden)= 0.86878E+00
rms(prec ) = 0.90727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
6.7175 2.7769 1.8446 1.8446 0.9148 0.9148 1.0141 0.0631 0.6548 0.6548
0.6209 0.6209 0.4700 0.4700 0.0436 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12496.66000838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69339092
PAW double counting = 12780.77434764 -12222.95696003
entropy T*S EENTRO = 0.02546556
eigenvalues EBANDS = -762.80418926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.98779855 eV
energy without entropy = -184.01326412 energy(sigma->0) = -183.99628707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1739900E+02 (-0.8304790E+03)
number of electron 135.9999996 magnetization 0.3858410
augmentation part -6.9582755 magnetization -0.4398739
Broyden mixing:
rms(total) = 0.70473E+00 rms(broyden)= 0.70266E+00
rms(prec ) = 0.78686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
6.6816 2.8378 1.8225 1.8225 1.0142 0.9101 0.9101 0.6675 0.6675 0.6555
0.5939 0.4698 0.4698 0.0631 0.0436 0.0181 0.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8995.23914914
-Hartree energ DENC = -12496.06914561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72177092
PAW double counting = 12781.52853103 -12223.43120942
entropy T*S EENTRO = -0.02636949
eigenvalues EBANDS = -746.19576924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.58879681 eV
energy without entropy = -166.56242732 energy(sigma->0) = -166.58000698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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