vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 04:13:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.922 0.527 0.105- 19 2.32 14 2.39 3 2.42
2 0.857 0.235 0.430- 4 2.34 13 2.38 20 2.43
3 0.136 0.451 0.194- 8 2.31 17 2.34 7 2.39 1 2.42
4 0.099 0.287 0.337- 18 2.30 7 2.34 2 2.34 8 2.54
5 0.825 0.332 0.027- 14 2.34 7 2.34 23 2.35 10 2.37
6 0.956 0.422 0.517- 8 2.34 13 2.36 24 2.37 11 2.40 9 2.65
7 0.086 0.335 0.139- 21 2.32 4 2.34 5 2.34 3 2.39
8 0.197 0.407 0.387- 3 2.31 6 2.34 22 2.38 4 2.54
9 0.830 0.547 0.528- 27 2.34 11 2.35 6 2.65
10 0.776 0.244 0.881- 5 2.37 28 2.37 12 2.40 31 2.48
11 0.060 0.509 0.654- 16 2.35 9 2.35 25 2.39 6 2.40
12 0.021 0.207 0.761- 26 2.35 10 2.40 15 2.52
13 0.904 0.312 0.597- 31 2.32 6 2.36 2 2.38 15 2.40
14 0.866 0.442 0.953- 16 2.32 5 2.34 32 2.36 1 2.39
15 0.146 0.325 0.736- 29 2.32 16 2.37 13 2.40 26 2.49 12 2.52
16 0.103 0.435 0.820- 14 2.32 30 2.33 11 2.35 15 2.37
17 0.416 0.474 0.119- 19 2.27 30 2.32 3 2.34
18 0.371 0.279 0.425- 4 2.30 29 2.32 20 2.35
19 0.687 0.477 0.204- 17 2.27 1 2.32 24 2.32
20 0.642 0.313 0.346- 18 2.35 23 2.35 2 2.43 24 2.45
21 0.331 0.321 0.015- 7 2.32 26 2.35 30 2.36 23 2.39
22 0.435 0.436 0.518- 24 2.34 8 2.38 29 2.40 25 2.40 27 2.62
23 0.572 0.349 0.145- 5 2.35 20 2.35 21 2.39
24 0.693 0.432 0.403- 19 2.32 22 2.34 6 2.37 20 2.45
25 0.311 0.547 0.542- 35 1.76 11 2.39 22 2.40 27 2.60
26 0.277 0.235 0.869- 12 2.35 21 2.35 28 2.40 15 2.49
27 0.599 0.522 0.661- 35 1.71 9 2.34 32 2.37 25 2.60 22 2.62
28 0.538 0.209 0.757- 10 2.37 26 2.40 31 2.53
29 0.399 0.328 0.618- 18 2.32 15 2.32 31 2.36 22 2.40
30 0.369 0.430 0.924- 32 2.31 17 2.32 16 2.33 21 2.36
31 0.666 0.327 0.726- 13 2.32 29 2.36 32 2.41 10 2.48 28 2.53
32 0.627 0.438 0.816- 30 2.31 14 2.36 27 2.37 31 2.41
33 0.649 0.690 0.630-
34 0.637 0.697 0.560-
35 0.452 0.588 0.646- 27 1.71 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)
0.921508070 0.526653750 0.105224150
0.857405020 0.235261800 0.430072240
0.136333790 0.451031480 0.194380120
0.098947060 0.286895210 0.336515090
0.824823520 0.331614710 0.027372870
0.956266710 0.421726360 0.517033720
0.086164230 0.335072790 0.139225630
0.197129290 0.407103840 0.387168890
0.830042730 0.546915650 0.527841760
0.775784040 0.244309950 0.881163380
0.060392190 0.509181780 0.653545420
0.021093730 0.207126150 0.761218040
0.904345670 0.311693980 0.596533980
0.865640060 0.441979980 0.952537490
0.145978960 0.324986530 0.735860700
0.102888180 0.434871710 0.820228000
0.415900560 0.474087740 0.119237880
0.370885080 0.278611750 0.425204780
0.686709670 0.476605120 0.204394720
0.642467270 0.313299320 0.346480980
0.330610480 0.321376200 0.014780390
0.434937760 0.436072140 0.517840780
0.571775310 0.348690080 0.145273810
0.693344180 0.432371070 0.403169140
0.311133000 0.547374390 0.541731970
0.276859180 0.235302700 0.869031070
0.598543100 0.522456130 0.661292170
0.538259220 0.209251120 0.756733080
0.399323530 0.328388910 0.618207750
0.368733830 0.429508840 0.924194950
0.666108720 0.326535230 0.726393240
0.626686130 0.437993990 0.815559630
0.649174140 0.689532140 0.630420170
0.636794700 0.697228390 0.559727190
0.452471140 0.587561180 0.646297000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92150807 0.52665375 0.10522415
0.85740502 0.23526180 0.43007224
0.13633379 0.45103148 0.19438012
0.09894706 0.28689521 0.33651509
0.82482352 0.33161471 0.02737287
0.95626671 0.42172636 0.51703372
0.08616423 0.33507279 0.13922563
0.19712929 0.40710384 0.38716889
0.83004273 0.54691565 0.52784176
0.77578404 0.24430995 0.88116338
0.06039219 0.50918178 0.65354542
0.02109373 0.20712615 0.76121804
0.90434567 0.31169398 0.59653398
0.86564006 0.44197998 0.95253749
0.14597896 0.32498653 0.73586070
0.10288818 0.43487171 0.82022800
0.41590056 0.47408774 0.11923788
0.37088508 0.27861175 0.42520478
0.68670967 0.47660512 0.20439472
0.64246727 0.31329932 0.34648098
0.33061048 0.32137620 0.01478039
0.43493776 0.43607214 0.51784078
0.57177531 0.34869008 0.14527381
0.69334418 0.43237107 0.40316914
0.31113300 0.54737439 0.54173197
0.27685918 0.23530270 0.86903107
0.59854310 0.52245613 0.66129217
0.53825922 0.20925112 0.75673308
0.39932353 0.32838891 0.61820775
0.36873383 0.42950884 0.92419495
0.66610872 0.32653523 0.72639324
0.62668613 0.43799399 0.81555963
0.64917414 0.68953214 0.63042017
0.63679470 0.69722839 0.55972719
0.45247114 0.58756118 0.64629700
position of ions in cartesian coordinates (Angst):
7.06160849 10.35564535 1.14034147
6.57038041 4.62597630 4.66080468
1.04473947 8.86867709 2.10654790
0.75824122 5.64124920 3.64690152
6.32070512 6.52057320 0.29664691
7.32796743 8.29244759 5.60322885
0.66028511 6.58856978 1.50882435
1.51062146 8.00492352 4.19584992
6.36070044 10.75405712 5.72035839
5.94491068 4.80389098 9.54939665
0.46279139 10.01209226 7.08264164
0.16164336 4.07274220 8.24951782
6.93009130 6.12886990 6.46479384
6.63348634 8.69069654 10.32289644
1.11865137 6.39024264 7.97471373
0.78844241 8.55092592 8.88902410
3.18708758 9.32203464 1.29221191
2.84212946 5.47837070 4.60805475
5.26232487 9.37153414 2.21507872
4.92329094 6.16043586 3.75490447
2.53350117 6.31925236 0.16017893
3.33297155 8.57453010 5.61197517
4.38157138 6.85632791 1.57437005
5.31316579 8.50175559 4.36924879
2.38424329 10.76307737 5.87089021
2.12159958 4.62678052 9.41791565
4.58669563 10.27310713 7.16659518
4.12473423 4.11452570 8.20091314
3.06005614 6.45714398 6.69967812
2.82564421 8.44547527 10.01574096
5.10445773 6.42069488 7.87211240
4.80235848 8.61231962 8.83843176
4.97468635 13.55833942 6.83202729
4.87982147 13.70967156 6.06590909
3.46733159 11.55327424 7.00408863
--------------------------------------------------------------------------------------------------------
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 655269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4133 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6085753E+03 (-0.3898696E+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 = 8980.02654990
-Hartree energ DENC = -12262.89284669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20649597
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00419622
eigenvalues EBANDS = -185.80573301
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.57534623 eV
energy without entropy = 608.57954244 energy(sigma->0) = 608.57674497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6955454E+03 (-0.6602952E+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 = 8980.02654990
-Hartree energ DENC = -12262.89284669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20649597
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00628135
eigenvalues EBANDS = -881.36160832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97005152 eV
energy without entropy = -86.97633286 energy(sigma->0) = -86.97214530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7550354E+02 (-0.7368993E+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 = 8980.02654990
-Hartree energ DENC = -12262.89284669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20649597
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01195850
eigenvalues EBANDS = -956.84690918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.47359223 eV
energy without entropy = -162.46163373 energy(sigma->0) = -162.46960606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3105786E+01 (-0.3080200E+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 = 8980.02654990
-Hartree energ DENC = -12262.89284669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20649597
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01224374
eigenvalues EBANDS = -959.95240986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.57937815 eV
energy without entropy = -165.56713441 energy(sigma->0) = -165.57529690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1509795E+00 (-0.1508903E+00)
number of electron 136.0000016 magnetization 30.3660974
augmentation part -6.9988624 magnetization 26.6559674
Broyden mixing:
rms(total) = 0.25154E+01 rms(broyden)= 0.25152E+01
rms(prec ) = 0.26491E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12262.89284669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20649597
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01225418
eigenvalues EBANDS = -960.10337892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.73035764 eV
energy without entropy = -165.71810346 energy(sigma->0) = -165.72627292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1200763E+04 (-0.1171766E+04)
number of electron 136.0000044 magnetization 29.9290443
augmentation part -7.1035469 magnetization 26.2320763
Broyden mixing:
rms(total) = 0.59114E+01 rms(broyden)= 0.57950E+01
rms(prec ) = 0.60662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0696
0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12366.84288573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.59576930
PAW double counting = 6205.47435308 -5645.96942671
entropy T*S EENTRO = -0.00071381
eigenvalues EBANDS = -2072.67350644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1366.49361131 eV
energy without entropy = -1366.49289750 energy(sigma->0) = -1366.49337337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1235111E+04 (-0.3078950E+03)
number of electron 136.0000012 magnetization 25.6497799
augmentation part -7.0927045 magnetization 20.7041605
Broyden mixing:
rms(total) = 0.18640E+01 rms(broyden)= 0.16053E+01
rms(prec ) = 0.16503E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
0.8685 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12363.26314475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.62874614
PAW double counting = 6536.04147628 -5976.00141910
entropy T*S EENTRO = -0.00508172
eigenvalues EBANDS = -846.64022857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.38280641 eV
energy without entropy = -131.37772469 energy(sigma->0) = -131.38111250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.9559762E+01 (-0.4106911E+01)
number of electron 136.0000014 magnetization 20.9114311
augmentation part -7.0285263 magnetization 17.1109849
Broyden mixing:
rms(total) = 0.11107E+01 rms(broyden)= 0.10947E+01
rms(prec ) = 0.11229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
1.5333 0.1123 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12408.24844262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.41928858
PAW double counting = 9675.83708325 -9116.46344411
entropy T*S EENTRO = -0.00429061
eigenvalues EBANDS = -810.75852378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.94256887 eV
energy without entropy = -140.93827825 energy(sigma->0) = -140.94113866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2213009E+01 (-0.3523858E+02)
number of electron 136.0000014 magnetization 18.0393733
augmentation part -7.0001804 magnetization 15.0847522
Broyden mixing:
rms(total) = 0.83388E+00 rms(broyden)= 0.83297E+00
rms(prec ) = 0.86471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
2.0087 0.1121 0.6245 0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12452.09612763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.07787141
PAW double counting = 12387.57741248 -11829.14459937
entropy T*S EENTRO = -0.01976253
eigenvalues EBANDS = -764.08294919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.72956005 eV
energy without entropy = -138.70979752 energy(sigma->0) = -138.72297254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6332638E+01 (-0.4057664E+01)
number of electron 136.0000013 magnetization 15.3066526
augmentation part -6.9733869 magnetization 12.4044539
Broyden mixing:
rms(total) = 0.68642E+00 rms(broyden)= 0.68630E+00
rms(prec ) = 0.69190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
2.3132 0.1121 0.8703 0.6134 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12474.21137387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.61585976
PAW double counting = 13414.81195048 -12856.97194676
entropy T*S EENTRO = -0.00461128
eigenvalues EBANDS = -748.18469426
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.06219786 eV
energy without entropy = -145.05758658 energy(sigma->0) = -145.06066077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.8330380E+02 (-0.6922764E+02)
number of electron 136.0000040 magnetization 15.3002592
augmentation part -6.9456744 magnetization 10.7129754
Broyden mixing:
rms(total) = 0.55784E+01 rms(broyden)= 0.54572E+01
rms(prec ) = 0.56985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.3421 0.8790 0.1121 0.6075 0.3852 0.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12487.84694614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.30509602
PAW double counting = 13811.03686041 -13253.37097052
entropy T*S EENTRO = -0.00450611
eigenvalues EBANDS = -815.98967504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.36599583 eV
energy without entropy = -228.36148972 energy(sigma->0) = -228.36449379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2759592E+03 (-0.1254208E+03)
number of electron 136.0000032 magnetization 15.0989038
augmentation part -7.0386879 magnetization 8.9529305
Broyden mixing:
rms(total) = 0.72918E+01 rms(broyden)= 0.72340E+01
rms(prec ) = 0.75031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.3464 0.8775 0.6129 0.1121 0.3875 0.0103 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12488.17477884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.16160358
PAW double counting = 13783.54742306 -13225.82723767
entropy T*S EENTRO = 0.01091614
eigenvalues EBANDS = -1096.83428272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.32522602 eV
energy without entropy = -504.33614216 energy(sigma->0) = -504.32886473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3680739E+03 (-0.5739304E+03)
number of electron 136.0000013 magnetization 11.2133455
augmentation part -6.9768129 magnetization 8.8514322
Broyden mixing:
rms(total) = 0.17260E+01 rms(broyden)= 0.60601E+00
rms(prec ) = 0.60963E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
2.5594 1.0939 0.1121 0.5867 0.5867 0.5779 0.0114 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12489.41283962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.92421484
PAW double counting = 13865.23578085 -13307.26317544
entropy T*S EENTRO = -0.00835452
eigenvalues EBANDS = -731.99287114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.25133712 eV
energy without entropy = -136.24298260 energy(sigma->0) = -136.24855228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1580845E+02 (-0.7467237E+00)
number of electron 136.0000014 magnetization 7.8386382
augmentation part -6.9599859 magnetization 6.2685758
Broyden mixing:
rms(total) = 0.61125E+00 rms(broyden)= 0.52041E+00
rms(prec ) = 0.52405E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7840
2.9338 1.6104 0.8057 0.1121 0.6646 0.4532 0.4532 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12495.21004171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.84687786
PAW double counting = 13847.01935083 -13288.67725718
entropy T*S EENTRO = -0.01818898
eigenvalues EBANDS = -731.44110824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.05978555 eV
energy without entropy = -152.04159657 energy(sigma->0) = -152.05372256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8841973E+01 (-0.4843255E+00)
number of electron 136.0000013 magnetization 4.0793837
augmentation part -6.9311323 magnetization 3.2040039
Broyden mixing:
rms(total) = 0.45382E+00 rms(broyden)= 0.44879E+00
rms(prec ) = 0.45316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
3.7314 2.1139 0.1121 0.8424 0.8424 0.6124 0.5247 0.5247 0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12497.31540366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.94225155
PAW double counting = 13652.19772399 -13093.77393511
entropy T*S EENTRO = 0.00099767
eigenvalues EBANDS = -733.18322755
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.90175861 eV
energy without entropy = -160.90275628 energy(sigma->0) = -160.90209116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5655959E+01 (-0.4662512E+00)
number of electron 136.0000013 magnetization 2.0888124
augmentation part -6.9118712 magnetization 1.8581744
Broyden mixing:
rms(total) = 0.35683E+00 rms(broyden)= 0.35659E+00
rms(prec ) = 0.36457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
4.9934 2.2203 1.1370 0.8720 0.8720 0.1121 0.6130 0.4923 0.4923 0.0115
0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12498.00348644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.78051982
PAW double counting = 13477.83678360 -12917.99220803
entropy T*S EENTRO = 0.00375728
eigenvalues EBANDS = -735.73638220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.55771801 eV
energy without entropy = -166.56147529 energy(sigma->0) = -166.55897044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2626753E+01 (-0.8950604E+00)
number of electron 136.0000014 magnetization 1.2867105
augmentation part -6.9130577 magnetization 1.2662951
Broyden mixing:
rms(total) = 0.25580E+00 rms(broyden)= 0.25571E+00
rms(prec ) = 0.26643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
5.8253 2.3899 1.1240 1.1240 0.1121 0.6970 0.6970 0.5505 0.5505 0.5146
0.0115 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12492.06434339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.16541474
PAW double counting = 13361.40212875 -12802.95865947
entropy T*S EENTRO = 0.02650436
eigenvalues EBANDS = -740.53902418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.18447109 eV
energy without entropy = -169.21097545 energy(sigma->0) = -169.19330588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1134512E+01 (-0.4055978E+01)
number of electron 136.0000014 magnetization 1.2866905
augmentation part -6.9282612 magnetization 1.2863727
Broyden mixing:
rms(total) = 0.38791E+00 rms(broyden)= 0.38788E+00
rms(prec ) = 0.40957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
5.8158 2.3887 1.1199 1.1199 0.6843 0.6843 0.5553 0.5553 0.4948 0.1121
0.0115 0.0115 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12486.39465991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.10292380
PAW double counting = 13247.72756177 -12689.34729802
entropy T*S EENTRO = 0.03491493
eigenvalues EBANDS = -744.08189167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.04995910 eV
energy without entropy = -168.08487403 energy(sigma->0) = -168.06159741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1743442E-01 (-0.3130583E-01)
number of electron 136.0000014 magnetization 1.2549934
augmentation part -6.9318555 magnetization 1.2535132
Broyden mixing:
rms(total) = 0.38821E+00 rms(broyden)= 0.38821E+00
rms(prec ) = 0.41133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
5.8488 2.4481 1.1517 1.1517 0.7094 0.7094 0.5469 0.5469 0.4994 0.1121
0.0115 0.0115 0.0559 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12486.39484958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.10260663
PAW double counting = 13247.73417820 -12689.35258260
entropy T*S EENTRO = 0.03497710
eigenvalues EBANDS = -744.10084759
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.06739352 eV
energy without entropy = -168.10237061 energy(sigma->0) = -168.07905255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3048139E+01 (-0.2083284E+01)
number of electron 136.0000013 magnetization 0.8847811
augmentation part -6.9268835 magnetization 0.8866587
Broyden mixing:
rms(total) = 0.27741E+00 rms(broyden)= 0.27731E+00
rms(prec ) = 0.28308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
6.3732 2.4655 1.2506 1.2506 0.8040 0.8040 0.1121 0.6155 0.4897 0.4897
0.4322 0.0115 0.0115 0.0647 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12485.25003997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19960351
PAW double counting = 13172.60629475 -12614.35981842
entropy T*S EENTRO = 0.03549555
eigenvalues EBANDS = -748.06219857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.11553258 eV
energy without entropy = -171.15102813 energy(sigma->0) = -171.12736443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2918659E+01 (-0.7456927E+00)
number of electron 136.0000012 magnetization 0.7336777
augmentation part -6.9166552 magnetization 0.7388092
Broyden mixing:
rms(total) = 0.46238E+00 rms(broyden)= 0.46203E+00
rms(prec ) = 0.46959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
6.4683 2.4812 1.6122 1.0245 0.8134 0.8134 0.6137 0.4828 0.4828 0.4708
0.4708 0.1121 0.0115 0.0115 0.0644 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12480.26398977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.69546285
PAW double counting = 13196.30483474 -12637.77381549
entropy T*S EENTRO = 0.03658256
eigenvalues EBANDS = -755.75667875
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03419196 eV
energy without entropy = -174.07077452 energy(sigma->0) = -174.04638614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3531759E+01 (-0.2803701E+01)
number of electron 136.0000011 magnetization 0.7558088
augmentation part -6.9080270 magnetization 0.7729161
Broyden mixing:
rms(total) = 0.89487E+00 rms(broyden)= 0.89369E+00
rms(prec ) = 0.89721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
6.3732 2.6908 1.6865 1.1113 0.7934 0.7934 0.5258 0.5258 0.5599 0.5599
0.4988 0.1121 0.1524 0.0115 0.0115 0.0651 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.02654990
-Hartree energ DENC = -12476.95274325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.95834408
PAW double counting = 13231.67201535 -12677.41961445
entropy T*S EENTRO = 0.03649217
eigenvalues EBANDS = -758.05809463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.56595130 eV
energy without entropy = -177.60244346 energy(sigma->0) = -177.57811535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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