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 2024.09.01 03:19:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.931 0.529 0.109- 19 2.31 14 2.39 3 2.43
2 0.850 0.233 0.427- 4 2.34 13 2.38 20 2.43
3 0.137 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.094 0.283 0.333- 18 2.29 2 2.34 7 2.35 8 2.65
5 0.818 0.334 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.422 0.517- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.63
7 0.082 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.200 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.65
9 0.830 0.546 0.522- 27 2.36 11 2.36 6 2.63
10 0.772 0.245 0.883- 5 2.37 28 2.38 12 2.40 31 2.45
11 0.059 0.511 0.652- 16 2.36 9 2.36 6 2.42 25 2.42
12 0.013 0.206 0.761- 26 2.34 10 2.40 15 2.53
13 0.903 0.311 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.53
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.423 0.461 0.121- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.364 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.690 0.485 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.340- 23 2.34 18 2.35 24 2.40 2 2.43
21 0.325 0.318 0.009- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.436 0.438 0.522- 24 2.37 8 2.38 29 2.44 27 2.47 25 2.49
23 0.561 0.347 0.141- 5 2.34 20 2.34 21 2.38 17 2.48
24 0.692 0.429 0.400- 19 2.34 22 2.37 6 2.39 20 2.40
25 0.319 0.555 0.552- 35 1.76 11 2.42 22 2.49 27 2.55
26 0.274 0.232 0.864- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.600 0.517 0.657- 35 1.68 32 2.35 9 2.36 22 2.47 25 2.55
28 0.538 0.210 0.751- 10 2.38 26 2.41 31 2.52
29 0.398 0.329 0.625- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.368 0.427 0.919- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.672 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.52
32 0.632 0.437 0.816- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.659 0.692 0.625- 34 0.75
34 0.665 0.706 0.561- 33 0.75
35 0.453 0.580 0.675- 27 1.68 25 1.76
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)
0.930739710 0.528830730 0.108952320
0.850459410 0.233294590 0.427013800
0.137041830 0.448383120 0.195657220
0.094039080 0.282807590 0.332567850
0.818000270 0.333820880 0.026423910
0.956161180 0.421796870 0.516972170
0.081735550 0.333917510 0.136775320
0.199734010 0.407357400 0.390476750
0.829678050 0.545944500 0.521658580
0.771659760 0.244564290 0.882703920
0.059475590 0.510852710 0.652131990
0.013309310 0.205876930 0.761130960
0.902667940 0.310511930 0.592025420
0.864883960 0.444782140 0.956175320
0.137599670 0.324089870 0.736508140
0.097756730 0.435383270 0.818684260
0.423395780 0.460803700 0.121273600
0.363716600 0.292593220 0.421234590
0.689695940 0.484808280 0.209070030
0.642802930 0.313444700 0.340347300
0.324896900 0.317953960 0.009208350
0.435608690 0.438206670 0.522097890
0.561366360 0.347079120 0.140944210
0.692154300 0.429485780 0.400205230
0.318673060 0.555014480 0.552129550
0.273754470 0.232075420 0.863887430
0.599592160 0.517063010 0.656773470
0.538227490 0.210245730 0.751153930
0.397586130 0.328518110 0.624608000
0.368067760 0.427012800 0.919108880
0.671738020 0.326764730 0.727528230
0.632063030 0.436649640 0.815553400
0.659024620 0.692411540 0.624966210
0.664975730 0.706285350 0.560688920
0.453178230 0.580041590 0.675255080
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= 105
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 37
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)
0.93073971 0.52883073 0.10895232
0.85045941 0.23329459 0.42701380
0.13704183 0.44838312 0.19565722
0.09403908 0.28280759 0.33256785
0.81800027 0.33382088 0.02642391
0.95616118 0.42179687 0.51697217
0.08173555 0.33391751 0.13677532
0.19973401 0.40735740 0.39047675
0.82967805 0.54594450 0.52165858
0.77165976 0.24456429 0.88270392
0.05947559 0.51085271 0.65213199
0.01330931 0.20587693 0.76113096
0.90266794 0.31051193 0.59202542
0.86488396 0.44478214 0.95617532
0.13759967 0.32408987 0.73650814
0.09775673 0.43538327 0.81868426
0.42339578 0.46080370 0.12127360
0.36371660 0.29259322 0.42123459
0.68969594 0.48480828 0.20907003
0.64280293 0.31344470 0.34034730
0.32489690 0.31795396 0.00920835
0.43560869 0.43820667 0.52209789
0.56136636 0.34707912 0.14094421
0.69215430 0.42948578 0.40020523
0.31867306 0.55501448 0.55212955
0.27375447 0.23207542 0.86388743
0.59959216 0.51706301 0.65677347
0.53822749 0.21024573 0.75115393
0.39758613 0.32851811 0.62460800
0.36806776 0.42701280 0.91910888
0.67173802 0.32676473 0.72752823
0.63206303 0.43664964 0.81555340
0.65902462 0.69241154 0.62496621
0.66497573 0.70628535 0.56068892
0.45317823 0.58004159 0.67525508
position of ions in cartesian coordinates (Angst):
7.13235147 10.39845153 1.18074462
6.51715550 4.58729485 4.62765957
1.05016525 8.81660213 2.12038816
0.72063087 5.56087392 3.60412426
6.26841787 6.56395335 0.28636278
7.32715874 8.29383403 5.60256182
0.62634769 6.56585339 1.48226970
1.53058169 8.00990929 4.23169806
6.35790586 10.73496130 5.65334966
5.91330591 4.80889209 9.56609188
0.45576739 10.04494792 7.06732393
0.10199057 4.04817866 8.24857411
6.91723469 6.10562713 6.41593340
6.62769227 8.74579570 10.36232055
1.05444003 6.37261152 7.98173021
0.74911960 8.56098478 8.87229418
3.24452420 9.06082923 1.31427353
2.78719668 5.75328974 4.56502877
5.28520896 9.53283369 2.26574627
4.92586313 6.16329448 3.68843218
2.48971743 6.25196051 0.09979328
3.33811295 8.61650157 5.65811058
4.30180655 6.82465144 1.52744905
5.30404762 8.44502184 4.33712813
2.44202353 10.91330522 5.98357149
2.09780788 4.56332219 9.36217269
4.59473468 10.16706167 7.11762486
4.12449108 4.13408281 8.14045044
3.04674227 6.45968445 6.76903929
2.82054005 8.39639539 9.96062190
5.14759562 6.42520756 7.88441259
4.84356221 8.58588554 8.83836424
5.05017157 13.61495735 6.77292131
5.09577552 13.88775947 6.07633161
3.47275009 11.40541579 7.31791487
--------------------------------------------------------------------------------------------------------
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 254502. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 1362
Maximum index for augmentation-charges 1469 (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 : 1680
total energy-change (2. order) : 0.5989682E+03 (-0.3891487E+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 = 9015.52165009
-Hartree energ DENC = -12296.98057779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11794044
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00751276
eigenvalues EBANDS = -196.90547480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.96821251 eV
energy without entropy = 598.97572527 energy(sigma->0) = 598.97071676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6881660E+03 (-0.6537092E+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 = 9015.52165009
-Hartree energ DENC = -12296.98057779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11794044
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00471730
eigenvalues EBANDS = -885.07427965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19779688 eV
energy without entropy = -89.19307957 energy(sigma->0) = -89.19622444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7335973E+02 (-0.7158520E+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 = 9015.52165009
-Hartree energ DENC = -12296.98057779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11794044
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02560511
eigenvalues EBANDS = -958.41312300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.55752804 eV
energy without entropy = -162.53192293 energy(sigma->0) = -162.54899300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.2998738E+01 (-0.2980222E+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 = 9015.52165009
-Hartree energ DENC = -12296.98057779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11794044
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02716001
eigenvalues EBANDS = -961.41030650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.55626644 eV
energy without entropy = -165.52910643 energy(sigma->0) = -165.54721310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1523803E+00 (-0.1522973E+00)
number of electron 136.0000017 magnetization 30.2936863
augmentation part -6.9899145 magnetization 27.0906612
Broyden mixing:
rms(total) = 0.25344E+01 rms(broyden)= 0.25342E+01
rms(prec ) = 0.26716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12296.98057779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11794044
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02718493
eigenvalues EBANDS = -961.56266187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.70864672 eV
energy without entropy = -165.68146180 energy(sigma->0) = -165.69958508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.1308998E+05 (-0.1248529E+05)
number of electron 136.0000083 magnetization 30.1990456
augmentation part -6.6515915 magnetization 21.1549231
Broyden mixing:
rms(total) = 0.11172E+02 rms(broyden)= 0.11026E+02
rms(prec ) = 0.11617E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0170
0.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12404.15107928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.93730069
PAW double counting = 6206.93564711 -5648.12111918
entropy T*S EENTRO = 0.00872849
eigenvalues EBANDS = -13960.02995484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13255.68564061 eV
energy without entropy = -13255.69436910 energy(sigma->0) = -13255.68855011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1314161E+05 (-0.7345563E+03)
number of electron 136.0000007 magnetization 28.2583670
augmentation part -6.8692467 magnetization 21.1723939
Broyden mixing:
rms(total) = 0.30175E+01 rms(broyden)= 0.26448E+01
rms(prec ) = 0.26706E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2045
0.3750 0.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12400.20773151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.37130526
PAW double counting = 6384.67352891 -5824.82838404
entropy T*S EENTRO = 0.00390826
eigenvalues EBANDS = -831.95783377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.07837962 eV
energy without entropy = -114.08228789 energy(sigma->0) = -114.07968238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2415891E+02 (-0.1393921E+02)
number of electron 136.0000008 magnetization 23.1408257
augmentation part -7.0322276 magnetization 19.5187392
Broyden mixing:
rms(total) = 0.15461E+01 rms(broyden)= 0.15193E+01
rms(prec ) = 0.15565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
1.2521 0.0325 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12426.89574477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.71171595
PAW double counting = 8676.17989487 -8116.13441708
entropy T*S EENTRO = -0.00355523
eigenvalues EBANDS = -823.28119290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.23729328 eV
energy without entropy = -138.23373805 energy(sigma->0) = -138.23610820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.8253957E+01 (-0.5283378E+02)
number of electron 136.0000011 magnetization 20.6595111
augmentation part -7.0116016 magnetization 18.1479077
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.12115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
1.5820 0.0325 0.4977 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12483.29990583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.23214262
PAW double counting = 12788.41765160 -12248.08961844
entropy T*S EENTRO = -0.03234830
eigenvalues EBANDS = -757.86432464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.49125045 eV
energy without entropy = -146.45890215 energy(sigma->0) = -146.48046768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.1083656E+02 (-0.2145533E+02)
number of electron 136.0000012 magnetization 18.1888076
augmentation part -7.0291462 magnetization 14.9174938
Broyden mixing:
rms(total) = 0.95962E+00 rms(broyden)= 0.95937E+00
rms(prec ) = 0.10170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
1.7764 0.0325 0.5417 0.5417 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12500.08038494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.22586007
PAW double counting = 13714.22674829 -13156.53901640
entropy T*S EENTRO = -0.00170597
eigenvalues EBANDS = -747.64390897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.65469028 eV
energy without entropy = -135.65298431 energy(sigma->0) = -135.65412162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.1008402E+02 (-0.1179352E+01)
number of electron 136.0000007 magnetization 16.5033635
augmentation part -6.9558885 magnetization 14.6732257
Broyden mixing:
rms(total) = 0.90717E+00 rms(broyden)= 0.90682E+00
rms(prec ) = 0.94143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.0116 0.0325 0.6686 0.5462 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12526.32371943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.20980671
PAW double counting = 14536.80621865 -13978.82384033
entropy T*S EENTRO = -0.02529489
eigenvalues EBANDS = -730.77170508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.73871001 eV
energy without entropy = -145.71341511 energy(sigma->0) = -145.73027838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.2968171E+03 (-0.2121894E+03)
number of electron 136.0000023 magnetization 16.5228881
augmentation part -6.7945917 magnetization 15.6492374
Broyden mixing:
rms(total) = 0.69105E+01 rms(broyden)= 0.68319E+01
rms(prec ) = 0.71908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5779
2.0124 0.0325 0.6593 0.5547 0.3885 0.3885 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12536.27945677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.85258916
PAW double counting = 14540.54555347 -13983.39572886
entropy T*S EENTRO = -0.02802194
eigenvalues EBANDS = -1016.15503653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.55584200 eV
energy without entropy = -442.52782006 energy(sigma->0) = -442.54650136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.3029928E+03 (-0.3496118E+03)
number of electron 136.0000008 magnetization 14.2647457
augmentation part -6.9232484 magnetization 11.8115496
Broyden mixing:
rms(total) = 0.10620E+01 rms(broyden)= 0.66005E+00
rms(prec ) = 0.69174E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
2.0911 0.8599 0.0325 0.5275 0.5275 0.3688 0.3688 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12536.30178177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.38201320
PAW double counting = 14534.72421732 -13976.98586330
entropy T*S EENTRO = 0.01435195
eigenvalues EBANDS = -718.24135100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.56300220 eV
energy without entropy = -139.57735416 energy(sigma->0) = -139.56778619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) :-0.1189439E+05 (-0.1092154E+05)
number of electron 136.0000085 magnetization 14.2698505
augmentation part -6.7740629 magnetization 12.2950298
Broyden mixing:
rms(total) = 0.97066E+01 rms(broyden)= 0.95077E+01
rms(prec ) = 0.10366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
2.0883 0.8594 0.5284 0.5284 0.0325 0.3674 0.3674 0.0105 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12540.98400331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.50080319
PAW double counting = 14547.96690696 -13963.72330799
entropy T*S EENTRO = 0.00322022
eigenvalues EBANDS = -12628.32110600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12033.94965552 eV
energy without entropy = -12033.95287574 energy(sigma->0) = -12033.95072893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1190389E+05 (-0.1214660E+04)
number of electron 136.0000010 magnetization 12.4892009
augmentation part -6.8140198 magnetization 12.5882877
Broyden mixing:
rms(total) = 0.18426E+01 rms(broyden)= 0.79415E+00
rms(prec ) = 0.81732E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
2.3734 0.8262 0.5391 0.5391 0.0325 0.4032 0.3385 0.3385 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12542.69139038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.59419718
PAW double counting = 14517.62227224 -13959.42705308
entropy T*S EENTRO = 0.00822293
eigenvalues EBANDS = -703.59032421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.06303191 eV
energy without entropy = -130.07125483 energy(sigma->0) = -130.06577288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.1898447E+02 (-0.9837991E+01)
number of electron 136.0000010 magnetization 11.3883468
augmentation part -6.9385336 magnetization 10.7541609
Broyden mixing:
rms(total) = 0.73508E+00 rms(broyden)= 0.65489E+00
rms(prec ) = 0.67911E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
2.2191 0.7881 0.5833 0.5833 0.0325 0.4956 0.3623 0.3623 0.3477 0.0050
0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12546.32248904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.13708580
PAW double counting = 15327.22189295 -14769.77894575
entropy T*S EENTRO = 0.00571170
eigenvalues EBANDS = -711.64602378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.04750194 eV
energy without entropy = -149.05321363 energy(sigma->0) = -149.04940584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.1063546E+02 (-0.2745362E+01)
number of electron 136.0000007 magnetization 7.3903703
augmentation part -6.9299754 magnetization 6.7745392
Broyden mixing:
rms(total) = 0.71563E+00 rms(broyden)= 0.71191E+00
rms(prec ) = 0.74329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.6357 1.9949 0.8653 0.0325 0.3801 0.3801 0.5688 0.4696 0.3504 0.3504
0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12542.38884211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.69889433
PAW double counting = 14664.94985451 -14105.48877427
entropy T*S EENTRO = 0.00493282
eigenvalues EBANDS = -725.67067665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.68296225 eV
energy without entropy = -159.68789506 energy(sigma->0) = -159.68460652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.2663019E+01 (-0.1314770E+01)
number of electron 136.0000009 magnetization 4.3869816
augmentation part -6.9244628 magnetization 4.2590065
Broyden mixing:
rms(total) = 0.46727E+00 rms(broyden)= 0.46681E+00
rms(prec ) = 0.47666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
3.5585 2.1737 0.7789 0.6361 0.6361 0.0325 0.4104 0.4104 0.4120 0.3456
0.3456 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12543.91631012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.90206623
PAW double counting = 14196.71744138 -13639.54172364
entropy T*S EENTRO = 0.00086195
eigenvalues EBANDS = -721.31362261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.34598150 eV
energy without entropy = -162.34684345 energy(sigma->0) = -162.34626882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.6244098E+01 (-0.4267152E+00)
number of electron 136.0000009 magnetization 2.4237190
augmentation part -6.9072979 magnetization 2.4933467
Broyden mixing:
rms(total) = 0.36743E+00 rms(broyden)= 0.36739E+00
rms(prec ) = 0.38228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
4.7604 2.3470 0.7967 0.7967 0.7367 0.7367 0.0325 0.3907 0.3907 0.4149
0.3501 0.3501 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12548.62544786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.83532292
PAW double counting = 13826.04188567 -13267.86913275
entropy T*S EENTRO = 0.02314371
eigenvalues EBANDS = -720.93464291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.59007927 eV
energy without entropy = -168.61322299 energy(sigma->0) = -168.59779385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.8758732E+01 (-0.2778134E+01)
number of electron 136.0000006 magnetization 1.7647109
augmentation part -6.8883347 magnetization 1.7857281
Broyden mixing:
rms(total) = 0.71445E+00 rms(broyden)= 0.71381E+00
rms(prec ) = 0.75803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
5.3965 2.4372 0.8238 0.8238 0.7101 0.7101 0.0325 0.3872 0.3872 0.4150
0.4150 0.3516 0.3516 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12546.23109229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.02785914
PAW double counting = 13351.45075251 -12791.37093450
entropy T*S EENTRO = 0.02515306
eigenvalues EBANDS = -731.80426913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.34881169 eV
energy without entropy = -177.37396476 energy(sigma->0) = -177.35719605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.3418397E+01 (-0.3104817E+01)
number of electron 136.0000009 magnetization 1.2381995
augmentation part -6.9021752 magnetization 1.2068121
Broyden mixing:
rms(total) = 0.28499E+00 rms(broyden)= 0.28388E+00
rms(prec ) = 0.29748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
5.8051 2.4335 1.0723 1.0723 0.6767 0.6767 0.0325 0.5856 0.3904 0.3904
0.3457 0.3457 0.3611 0.4045 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12542.99765116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.56756314
PAW double counting = 13127.02777582 -12570.09477332
entropy T*S EENTRO = 0.02335881
eigenvalues EBANDS = -727.93099991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.93041512 eV
energy without entropy = -173.95377393 energy(sigma->0) = -173.93820139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) : 0.1502030E+01 (-0.1395757E+00)
number of electron 136.0000009 magnetization 0.8306955
augmentation part -6.9034669 magnetization 0.7966731
Broyden mixing:
rms(total) = 0.24048E+00 rms(broyden)= 0.24039E+00
rms(prec ) = 0.25418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
6.1684 2.5196 1.2527 1.2527 0.8745 0.6653 0.6653 0.0325 0.3877 0.3877
0.4214 0.4193 0.4193 0.3570 0.3570 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12536.90240806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.44170685
PAW double counting = 12880.27162926 -12321.66612278
entropy T*S EENTRO = 0.02466745
eigenvalues EBANDS = -733.32388182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.42838500 eV
energy without entropy = -172.45305245 energy(sigma->0) = -172.43660749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.7098335E+03 (-0.6481899E+03)
number of electron 136.0000038 magnetization 0.8136918
augmentation part -6.8093130 magnetization 1.5787647
Broyden mixing:
rms(total) = 0.70787E+01 rms(broyden)= 0.70021E+01
rms(prec ) = 0.72676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
6.1698 2.5214 1.2519 1.2519 0.8760 0.6645 0.6645 0.3877 0.3877 0.4212
0.4199 0.4199 0.3568 0.3568 0.0325 0.0050 0.0050 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12528.81926080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.05129696
PAW double counting = 12616.69912929 -12058.70582495
entropy T*S EENTRO = -0.01984736
eigenvalues EBANDS = -1449.97425095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -882.26191394 eV
energy without entropy = -882.24206658 energy(sigma->0) = -882.25529816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) : 0.5365746E+03 (-0.1920671E+03)
number of electron 136.0000026 magnetization 0.8157431
augmentation part -6.8318178 magnetization 0.3696987
Broyden mixing:
rms(total) = 0.59038E+01 rms(broyden)= 0.57211E+01
rms(prec ) = 0.60345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
6.1873 2.5116 1.2581 1.2581 0.8694 0.6645 0.6645 0.0325 0.3878 0.3878
0.4226 0.4203 0.4203 0.3562 0.3562 0.0031 0.0031 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12529.21005961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.10492440
PAW double counting = 12635.65613711 -12073.15202224
entropy T*S EENTRO = -0.00145963
eigenvalues EBANDS = -920.48445522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345.68734620 eV
energy without entropy = -345.68588658 energy(sigma->0) = -345.68685966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.1787052E+03 (-0.3699740E+03)
number of electron 136.0000009 magnetization 0.6864552
augmentation part -6.8641637 magnetization 0.8705948
Broyden mixing:
rms(total) = 0.10175E+01 rms(broyden)= 0.32332E+00
rms(prec ) = 0.33552E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
6.3433 2.0830 2.0830 0.9499 0.9499 0.6573 0.6573 0.3868 0.3868 0.4509
0.4509 0.4188 0.3537 0.3537 0.0325 0.2280 0.0047 0.0009 0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9015.52165009
-Hartree energ DENC = -12529.38512581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.68302374
PAW double counting = 12640.07382488 -12081.57682758
entropy T*S EENTRO = 0.00335965
eigenvalues EBANDS = -737.02381331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.98216813 eV
energy without entropy = -166.98552778 energy(sigma->0) = -166.98328801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
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| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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