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 06:38:08
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 0.530 0.110- 19 2.31 14 2.39 3 2.43
2 0.851 0.234 0.426- 4 2.34 13 2.38 20 2.43
3 0.137 0.449 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.095 0.283 0.332- 18 2.29 2 2.34 7 2.35
5 0.818 0.335 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.956 0.422 0.516- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.65
7 0.082 0.335 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.201 0.408 0.391- 3 2.31 6 2.33 22 2.38 18 2.60
9 0.828 0.547 0.521- 11 2.36 27 2.36 6 2.65
10 0.772 0.246 0.883- 5 2.37 28 2.39 12 2.39 31 2.45
11 0.057 0.512 0.651- 16 2.36 9 2.36 6 2.41 25 2.41
12 0.013 0.207 0.762- 26 2.34 10 2.39 15 2.53
13 0.903 0.311 0.591- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.446 0.957- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.325 0.736- 29 2.34 16 2.39 13 2.40 26 2.50 12 2.53
16 0.097 0.436 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.423 0.462 0.121- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.365 0.294 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.689 0.486 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.314 0.340- 23 2.34 18 2.35 24 2.41 2 2.43
21 0.325 0.319 0.009- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.437 0.438 0.523- 24 2.37 8 2.38 29 2.45 27 2.48 25 2.48
23 0.561 0.348 0.140- 5 2.34 20 2.34 21 2.37 17 2.49
24 0.692 0.430 0.400- 19 2.34 22 2.37 6 2.39 20 2.41
25 0.317 0.554 0.552- 35 1.76 11 2.41 22 2.48 27 2.55
26 0.274 0.233 0.864- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.600 0.518 0.658- 35 1.68 32 2.35 9 2.36 22 2.48 25 2.55
28 0.538 0.212 0.750- 10 2.39 26 2.41 31 2.52
29 0.399 0.328 0.626- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.368 0.428 0.918- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.674 0.328 0.728- 13 2.32 32 2.38 29 2.38 10 2.45 28 2.52
32 0.633 0.438 0.816- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.665 0.679 0.626- 34 0.75
34 0.658 0.694 0.562- 33 0.75
35 0.449 0.580 0.676- 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)
0.931247510 0.529795070 0.110133110
0.851316520 0.233840470 0.426320620
0.137426630 0.449028760 0.196030130
0.095490910 0.283099790 0.332071850
0.818138830 0.335054180 0.026293780
0.955866990 0.422450560 0.516066970
0.082055610 0.334626760 0.136603650
0.200831250 0.408130510 0.390771430
0.828024310 0.547401090 0.520747570
0.771860000 0.245547080 0.882990790
0.057206780 0.511501280 0.651124420
0.013372370 0.206550830 0.761874920
0.903128370 0.311225610 0.591239990
0.865597630 0.446155950 0.956627800
0.137286310 0.324864430 0.736126950
0.097467280 0.436407730 0.818253650
0.423047070 0.461670420 0.120792930
0.364521250 0.293561490 0.421379330
0.688711490 0.485905760 0.209092880
0.643312900 0.313769200 0.339563530
0.325036100 0.319304600 0.008549970
0.436920180 0.438243070 0.523178640
0.561260730 0.347738900 0.140494210
0.691766870 0.430111420 0.399682300
0.316678440 0.554479900 0.552103240
0.274193230 0.233186120 0.863800590
0.599621540 0.518226460 0.657504660
0.538404680 0.211654690 0.750416780
0.398818190 0.328070880 0.625524040
0.368291740 0.428410450 0.918380290
0.673885780 0.327969840 0.728025140
0.633033700 0.437870380 0.815843640
0.664744810 0.679163620 0.625552700
0.657571020 0.693919920 0.562437420
0.449323280 0.579734950 0.676292260
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)
0.93124751 0.52979507 0.11013311
0.85131652 0.23384047 0.42632062
0.13742663 0.44902876 0.19603013
0.09549091 0.28309979 0.33207185
0.81813883 0.33505418 0.02629378
0.95586699 0.42245056 0.51606697
0.08205561 0.33462676 0.13660365
0.20083125 0.40813051 0.39077143
0.82802431 0.54740109 0.52074757
0.77186000 0.24554708 0.88299079
0.05720678 0.51150128 0.65112442
0.01337237 0.20655083 0.76187492
0.90312837 0.31122561 0.59123999
0.86559763 0.44615595 0.95662780
0.13728631 0.32486443 0.73612695
0.09746728 0.43640773 0.81825365
0.42304707 0.46167042 0.12079293
0.36452125 0.29356149 0.42137933
0.68871149 0.48590576 0.20909288
0.64331290 0.31376920 0.33956353
0.32503610 0.31930460 0.00854997
0.43692018 0.43824307 0.52317864
0.56126073 0.34773890 0.14049421
0.69176687 0.43011142 0.39968230
0.31667844 0.55447990 0.55210324
0.27419323 0.23318612 0.86380059
0.59962154 0.51822646 0.65750466
0.53840468 0.21165469 0.75041678
0.39881819 0.32807088 0.62552404
0.36829174 0.42841045 0.91838029
0.67388578 0.32796984 0.72802514
0.63303370 0.43787038 0.81584364
0.66474481 0.67916362 0.62555270
0.65757102 0.69391992 0.56243742
0.44932328 0.57973495 0.67629226
position of ions in cartesian coordinates (Angst):
7.13624279 10.41741344 1.19354115
6.52372362 4.59802855 4.62014740
1.05311401 8.82929741 2.12442949
0.73175639 5.56661948 3.59874898
6.26947967 6.58820385 0.28495253
7.32490433 8.30668761 5.59275193
0.62880034 6.57979944 1.48040927
1.53898995 8.02511103 4.23489159
6.34523309 10.76360237 5.64347681
5.91484037 4.82821679 9.56920077
0.43838128 10.05770082 7.05640463
0.10247381 4.06142963 8.25663660
6.92076301 6.11966029 6.40742149
6.63316120 8.77280906 10.36722419
1.05203872 6.38784177 7.97759915
0.74690151 8.58112884 8.86762755
3.24185200 9.07787164 1.30906439
2.79336279 5.77232893 4.56659736
5.27766502 9.55441355 2.26599390
4.92977108 6.16967516 3.67993826
2.49078414 6.27851828 0.09265825
3.34816303 8.61721731 5.66982295
4.30099710 6.83762476 1.52257228
5.30107870 8.45732386 4.33146100
2.42673855 10.90279372 5.98328636
2.10117014 4.58516200 9.36123158
4.59495982 10.18993871 7.12554895
4.12584890 4.16178733 8.13246175
3.05618367 6.45089052 6.77896666
2.82225643 8.42387752 9.95272598
5.16405412 6.44890376 7.88979773
4.85100055 8.60988907 8.84150965
5.09400595 13.35446218 6.77927725
5.03903248 13.64461678 6.09528055
3.44320923 11.39938630 7.32915506
--------------------------------------------------------------------------------------------------------
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 254506. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3174. 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 1472 (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) : 0.5993563E+03 (-0.3891723E+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 = 9056.20223937
-Hartree energ DENC = -12337.65898389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.06491535
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01063247
eigenvalues EBANDS = -196.56950419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.35627167 eV
energy without entropy = 599.36690414 energy(sigma->0) = 599.35981583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.6885938E+03 (-0.6545250E+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 = 9056.20223937
-Hartree energ DENC = -12337.65898389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.06491535
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00870004
eigenvalues EBANDS = -885.16518872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23748043 eV
energy without entropy = -89.22878039 energy(sigma->0) = -89.23458042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7324747E+02 (-0.7147617E+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 = 9056.20223937
-Hartree energ DENC = -12337.65898389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.06491535
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02745174
eigenvalues EBANDS = -958.39390355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.48494696 eV
energy without entropy = -162.45749522 energy(sigma->0) = -162.47579638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.2982876E+01 (-0.2965382E+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 = 9056.20223937
-Hartree energ DENC = -12337.65898389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.06491535
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02817433
eigenvalues EBANDS = -961.37605690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.46782290 eV
energy without entropy = -165.43964857 energy(sigma->0) = -165.45843145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1520130E+00 (-0.1519317E+00)
number of electron 136.0000016 magnetization 30.2958485
augmentation part -6.9863807 magnetization 27.0756054
Broyden mixing:
rms(total) = 0.25321E+01 rms(broyden)= 0.25319E+01
rms(prec ) = 0.26664E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12337.65898389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.06491535
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02819578
eigenvalues EBANDS = -961.52804848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.61983592 eV
energy without entropy = -165.59164014 energy(sigma->0) = -165.61043733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.6768591E+04 (-0.6581357E+04)
number of electron 136.0000039 magnetization 30.0547712
augmentation part -6.9382187 magnetization 14.5096159
Broyden mixing:
rms(total) = 0.68365E+01 rms(broyden)= 0.67002E+01
rms(prec ) = 0.69833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0650
0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12442.55926528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.87300446
PAW double counting = 6204.43367792 -5644.98174191
entropy T*S EENTRO = -0.00010730
eigenvalues EBANDS = -7641.52011971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6934.21053368 eV
energy without entropy = -6934.21042638 energy(sigma->0) = -6934.21049792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) : 0.6460225E+04 (-0.5678139E+03)
number of electron 136.0000014 magnetization 29.7996223
augmentation part -7.0259461 magnetization 21.4139606
Broyden mixing:
rms(total) = 0.60747E+01 rms(broyden)= 0.58301E+01
rms(prec ) = 0.60597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0819
0.0819 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12436.33344758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.22924296
PAW double counting = 6522.10108748 -5962.03060441
entropy T*S EENTRO = -0.00038193
eigenvalues EBANDS = -1192.78247290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.98503523 eV
energy without entropy = -473.98465331 energy(sigma->0) = -473.98490792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.3479390E+03 (-0.3653803E+03)
number of electron 136.0000010 magnetization 25.6345604
augmentation part -7.0523746 magnetization 21.1812252
Broyden mixing:
rms(total) = 0.20267E+01 rms(broyden)= 0.17622E+01
rms(prec ) = 0.18207E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3062
0.7208 0.0988 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12433.62817620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.81827186
PAW double counting = 6821.86624842 -6261.34124210
entropy T*S EENTRO = 0.01686239
eigenvalues EBANDS = -847.43144991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.04600219 eV
energy without entropy = -126.06286458 energy(sigma->0) = -126.05162299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.6995077E+01 (-0.5531224E+01)
number of electron 136.0000010 magnetization 21.1964158
augmentation part -7.0365996 magnetization 18.2088809
Broyden mixing:
rms(total) = 0.12703E+01 rms(broyden)= 0.12539E+01
rms(prec ) = 0.12762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5650
1.5705 0.5012 0.0941 0.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12486.72435797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.56769282
PAW double counting = 10523.07226498 -9963.97359294
entropy T*S EENTRO = -0.01232567
eigenvalues EBANDS = -803.12540218
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.04107954 eV
energy without entropy = -133.02875387 energy(sigma->0) = -133.03697098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.1229843E+03 (-0.9710825E+02)
number of electron 136.0000011 magnetization 21.1958072
augmentation part -6.9313144 magnetization 15.4997271
Broyden mixing:
rms(total) = 0.60712E+01 rms(broyden)= 0.59891E+01
rms(prec ) = 0.62577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
1.5664 0.4984 0.0941 0.0941 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12525.61828502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.64623274
PAW double counting = 13379.34812640 -12821.25764135
entropy T*S EENTRO = -0.00378474
eigenvalues EBANDS = -885.13760030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.02539069 eV
energy without entropy = -256.02160595 energy(sigma->0) = -256.02412911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.1262728E+03 (-0.4781412E+03)
number of electron 136.0000011 magnetization 17.1484779
augmentation part -6.9990545 magnetization 15.0738894
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.85179E+00
rms(prec ) = 0.88599E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
2.1375 0.6869 0.6869 0.0940 0.0940 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12525.86915397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.74723638
PAW double counting = 13375.01952037 -12816.90114001
entropy T*S EENTRO = -0.02015155
eigenvalues EBANDS = -764.52443695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.75257142 eV
energy without entropy = -129.73241988 energy(sigma->0) = -129.74585424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.1028736E+02 (-0.1364117E+01)
number of electron 136.0000009 magnetization 15.8780018
augmentation part -6.9770146 magnetization 14.1007125
Broyden mixing:
rms(total) = 0.88970E+00 rms(broyden)= 0.87467E+00
rms(prec ) = 0.88108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.0716 0.7142 0.7142 0.0940 0.0940 0.3702 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12555.85642390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.48718080
PAW double counting = 14647.59462861 -14089.74976027
entropy T*S EENTRO = -0.02400426
eigenvalues EBANDS = -739.80721865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.03993222 eV
energy without entropy = -140.01592796 energy(sigma->0) = -140.03193080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6920669E+01 (-0.7850881E+00)
number of electron 136.0000009 magnetization 13.8420673
augmentation part -6.9669331 magnetization 12.4327652
Broyden mixing:
rms(total) = 0.81573E+00 rms(broyden)= 0.81507E+00
rms(prec ) = 0.82178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
2.0297 0.7079 0.7079 0.0940 0.0940 0.4694 0.4694 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12558.72547061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.02394955
PAW double counting = 14305.27175698 -13747.34803824
entropy T*S EENTRO = -0.01407351
eigenvalues EBANDS = -740.41085345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.96060133 eV
energy without entropy = -146.94652782 energy(sigma->0) = -146.95591016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1958038E+01 (-0.1302494E+01)
number of electron 136.0000009 magnetization 9.3781150
augmentation part -6.9612330 magnetization 8.4337366
Broyden mixing:
rms(total) = 0.61883E+00 rms(broyden)= 0.61880E+00
rms(prec ) = 0.62291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.2651 0.9762 0.9762 0.9576 0.0940 0.0940 0.5686 0.5686 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12564.11732724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.52860912
PAW double counting = 13980.69931058 -13422.78728590
entropy T*S EENTRO = 0.00435997
eigenvalues EBANDS = -735.47911437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.91863901 eV
energy without entropy = -148.92299898 energy(sigma->0) = -148.92009234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) :-0.8833896E+01 (-0.7514961E+00)
number of electron 136.0000009 magnetization 5.6109156
augmentation part -6.9342234 magnetization 5.2318939
Broyden mixing:
rms(total) = 0.49333E+00 rms(broyden)= 0.49331E+00
rms(prec ) = 0.50375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8207
2.9086 1.9611 0.0940 0.0940 0.8240 0.6000 0.6000 0.5615 0.5615 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12574.66360081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.43473897
PAW double counting = 13611.58777395 -13053.67687109
entropy T*S EENTRO = -0.00245536
eigenvalues EBANDS = -729.85266980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.75253504 eV
energy without entropy = -157.75007968 energy(sigma->0) = -157.75171659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.4157447E+01 (-0.3600726E+00)
number of electron 136.0000010 magnetization 4.3736575
augmentation part -6.9167189 magnetization 4.3808140
Broyden mixing:
rms(total) = 0.43894E+00 rms(broyden)= 0.43893E+00
rms(prec ) = 0.45777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
3.4132 2.2035 0.7962 0.7962 0.0940 0.0940 0.7862 0.6496 0.5435 0.5435
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12582.05041227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.65646572
PAW double counting = 13118.50744705 -12560.62582288
entropy T*S EENTRO = 0.01159808
eigenvalues EBANDS = -724.38635346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.90998214 eV
energy without entropy = -161.92158022 energy(sigma->0) = -161.91384817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.4877362E+03 (-0.4253277E+03)
number of electron 136.0000017 magnetization 4.3523939
augmentation part -6.8446298 magnetization 4.4864007
Broyden mixing:
rms(total) = 0.58579E+01 rms(broyden)= 0.57518E+01
rms(prec ) = 0.60222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
3.4122 2.2036 0.7968 0.7968 0.0940 0.0940 0.7864 0.6492 0.5435 0.5435
0.0018 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12579.41747937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.13716930
PAW double counting = 12978.62055621 -12409.84698696
entropy T*S EENTRO = 0.00474445
eigenvalues EBANDS = -1223.15987150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -649.64617940 eV
energy without entropy = -649.65092386 energy(sigma->0) = -649.64776089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.4883212E+03 (-0.3522842E+03)
number of electron 136.0000010 magnetization 3.5860092
augmentation part -6.8725591 magnetization 3.6287594
Broyden mixing:
rms(total) = 0.10115E+01 rms(broyden)= 0.48863E+00
rms(prec ) = 0.51103E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
3.8253 2.0838 0.8186 0.8186 0.7498 0.7498 0.0940 0.0940 0.4768 0.4768
0.4626 0.0018 0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12579.83252857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.82416266
PAW double counting = 12974.43278585 -12416.32856092
entropy T*S EENTRO = 0.02458811
eigenvalues EBANDS = -726.08707990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.32493103 eV
energy without entropy = -161.34951914 energy(sigma->0) = -161.33312706
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----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.6847140E+01 (-0.1741609E+01)
number of electron 136.0000010 magnetization 2.8716885
augmentation part -6.9104019 magnetization 2.9341557
Broyden mixing:
rms(total) = 0.43567E+00 rms(broyden)= 0.39876E+00
rms(prec ) = 0.41651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
4.8405 1.9545 1.2943 1.2943 0.7336 0.7336 0.0940 0.0940 0.6023 0.5740
0.5740 0.3474 0.0018 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9056.20223937
-Hartree energ DENC = -12577.33830357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.02307748
PAW double counting = 13258.86857107 -12701.51156972
entropy T*S EENTRO = 0.02682588
eigenvalues EBANDS = -731.48454447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.17207124 eV
energy without entropy = -168.19889711 energy(sigma->0) = -168.18101319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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