vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 19:07:45
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.953 0.087 0.206- 17 1.26 16 2.45
2 0.627 0.609 0.967- 20 2.39
3 0.921 0.419 0.614- 23 2.61
4 0.568 0.485 0.856- 33 1.88
5 0.355 1.000 0.166- 7 2.24 16 2.48
6 0.987 0.143 0.885- 14 1.26 25 2.43
7 0.087 0.955 0.161- 17 1.65 5 2.24
8 0.172 0.965 0.841- 28 1.44
9 0.821 0.210 0.554- 24 1.53 11 2.13
10 0.288 0.902 0.374-
11 0.000 0.137 0.623- 24 1.58 9 2.13 14 2.21
12 0.525 0.736 0.065- 31 2.36
13 0.269 0.347 0.388- 21 2.18 29 2.42
14 0.039 0.185 0.806- 6 1.26 11 2.21 22 2.33
15 0.921 0.757 0.104- 31 1.79
16 0.215 0.068 0.331- 1 2.45 5 2.48 17 2.63
17 0.986 0.029 0.166- 1 1.26 7 1.65 16 2.63
18 0.590 0.335 0.841-
19 0.333 0.213 0.995- 22 2.55
20 0.546 0.589 0.177- 2 2.39
21 0.462 0.266 0.384- 29 0.53 13 2.18
22 0.143 0.292 0.866- 14 2.33 19 2.55
23 0.200 0.428 0.752- 33 2.04 3 2.61
24 0.795 0.138 0.605- 9 1.53 11 1.58
25 0.857 0.042 0.793- 28 1.83 6 2.43
26 0.797 0.563 0.520-
27 0.597 0.909 0.614-
28 0.063 0.001 0.755- 8 1.44 25 1.83
29 0.513 0.270 0.416- 21 0.53 13 2.42
30 0.216 0.865 0.622-
31 0.762 0.810 0.029- 15 1.79 12 2.36
32 0.351 0.730 0.695-
33 0.355 0.445 0.902- 4 1.88 23 2.04
34 0.086 0.936 0.571-
35 0.325 0.028 0.787-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.952972010 0.087352310 0.206203470
0.626899660 0.608516050 0.966580880
0.920980520 0.419010780 0.614336090
0.567841050 0.485053320 0.855721360
0.355301920 0.999733040 0.165551490
0.986755630 0.142852850 0.884670940
0.086930680 0.954641250 0.160775050
0.171848730 0.965050290 0.841417810
0.821124230 0.210446650 0.554203710
0.288431430 0.901984330 0.374085720
0.000368350 0.136954610 0.623039540
0.525127810 0.735608480 0.064824720
0.269206880 0.347121630 0.387963520
0.039081210 0.185100300 0.805725830
0.921134700 0.757279660 0.104043160
0.215346600 0.068209950 0.330820540
0.986063330 0.028678060 0.165697190
0.589732610 0.335376460 0.841114300
0.332798090 0.212612940 0.995397050
0.546074690 0.588804420 0.176795050
0.462078290 0.265940170 0.384073480
0.142959610 0.291557820 0.866138040
0.199759370 0.428457870 0.751718080
0.795333660 0.138427330 0.604540820
0.856631730 0.042197560 0.793037260
0.796562800 0.563243150 0.519642410
0.596534540 0.908661490 0.613953850
0.063471070 0.001330100 0.754583260
0.513320110 0.270439080 0.416265830
0.216193950 0.864903800 0.622435710
0.761671500 0.809787290 0.029444510
0.351269540 0.729682040 0.695161250
0.354615810 0.444933940 0.901534270
0.085651100 0.936491090 0.571132510
0.324512690 0.027763950 0.786783220
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= 88
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 1 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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 20
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)
0.95297201 0.08735231 0.20620347
0.62689966 0.60851605 0.96658088
0.92098052 0.41901078 0.61433609
0.56784105 0.48505332 0.85572136
0.35530192 0.99973304 0.16555149
0.98675563 0.14285285 0.88467094
0.08693068 0.95464125 0.16077505
0.17184873 0.96505029 0.84141781
0.82112423 0.21044665 0.55420371
0.28843143 0.90198433 0.37408572
0.00036835 0.13695461 0.62303954
0.52512781 0.73560848 0.06482472
0.26920688 0.34712163 0.38796352
0.03908121 0.18510030 0.80572583
0.92113470 0.75727966 0.10404316
0.21534660 0.06820995 0.33082054
0.98606333 0.02867806 0.16569719
0.58973261 0.33537646 0.84111430
0.33279809 0.21261294 0.99539705
0.54607469 0.58880442 0.17679505
0.46207829 0.26594017 0.38407348
0.14295961 0.29155782 0.86613804
0.19975937 0.42845787 0.75171808
0.79533366 0.13842733 0.60454082
0.85663173 0.04219756 0.79303726
0.79656280 0.56324315 0.51964241
0.59653454 0.90866149 0.61395385
0.06347107 0.00133010 0.75458326
0.51332011 0.27043908 0.41626583
0.21619395 0.86490380 0.62243571
0.76167150 0.80978729 0.02944451
0.35126954 0.72968204 0.69516125
0.35461581 0.44493394 0.90153427
0.08565110 0.93649109 0.57113251
0.32451269 0.02776395 0.78678322
position of ions in cartesian coordinates (Angst):
7.30271981 1.71761721 2.23468062
4.80399478 11.96531194 10.47508831
7.05756582 8.23905087 6.65771993
4.35142275 9.53765194 9.27367487
2.72271414 19.65785074 1.79412454
7.56160707 2.80892987 9.58740899
0.66615849 18.77120636 1.74236102
1.31689400 18.97588036 9.11866358
6.29235709 4.13803352 6.00604970
2.21027889 17.73580808 4.05406421
0.00282270 2.69295219 6.75204149
4.02410692 14.46434310 0.70252235
2.06295924 6.82548732 4.20446154
0.29948322 3.63964571 8.73186031
7.05874732 14.89046568 1.12754278
1.65022253 1.34121907 3.58518821
7.55630190 0.56389956 1.79570353
4.51917996 6.59454087 9.11537436
2.55026504 4.18062950 10.78737663
4.18462496 11.57772019 1.91597392
3.54095214 5.22920816 4.16230416
1.09551379 5.73293057 9.38656314
1.53077603 8.42480994 8.14656428
6.09472137 2.72191043 6.55156605
6.56445461 0.82973484 8.59435098
6.10414039 11.07510638 5.63149990
4.57130383 17.86710174 6.65357750
0.48638516 0.02615389 8.17761498
3.93362333 5.31767067 4.51118103
1.65671586 17.00668991 6.74549762
5.83676487 15.92292846 0.31909781
2.69181361 14.34781092 7.53364321
2.71745641 8.74878056 9.77016128
0.65635294 18.41431795 6.18951151
2.48677319 0.54592533 8.52657432
--------------------------------------------------------------------------------------------------------
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 1050 (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 : 1408
total energy-change (2. order) : 0.8794145E+03 (-0.3842772E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2379.76037318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.91838273
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00143143
eigenvalues EBANDS = -190.87427458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 879.41447788 eV
energy without entropy = 879.41590930 energy(sigma->0) = 879.41495502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6157769E+03 (-0.5938013E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2379.76037318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.91838273
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00494047
eigenvalues EBANDS = -806.64764484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.63759856 eV
energy without entropy = 263.64253904 energy(sigma->0) = 263.63924539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1059762E+03 (-0.1020536E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2379.76037318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.91838273
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01425814
eigenvalues EBANDS = -912.61454752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.66137823 eV
energy without entropy = 157.67563636 energy(sigma->0) = 157.66613094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9671705E+01 (-0.9507537E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2379.76037318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.91838273
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02384467
eigenvalues EBANDS = -922.27666634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.98967287 eV
energy without entropy = 148.01351754 energy(sigma->0) = 147.99762109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3314321E+00 (-0.3257789E+00)
number of electron 135.9999975 magnetization 0.1009971
augmentation part -8.7439006 magnetization 0.0338533
Broyden mixing:
rms(total) = 0.74461E+02 rms(broyden)= 0.74461E+02
rms(prec ) = 0.74521E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2379.76037318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.91838273
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02600821
eigenvalues EBANDS = -922.60593494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.65824073 eV
energy without entropy = 147.68424894 energy(sigma->0) = 147.66691014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1779847E+02 (-0.5080114E+02)
number of electron 135.9999981 magnetization 0.1261743
augmentation part -7.7125324 magnetization -0.1293694
Broyden mixing:
rms(total) = 0.10101E+02 rms(broyden)= 0.10101E+02
rms(prec ) = 0.10918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2614.99894215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.48139242
PAW double counting = 382886.90192155 -382331.03360764
entropy T*S EENTRO = -0.00123256
eigenvalues EBANDS = -672.73037530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.45670868 eV
energy without entropy = 165.45794123 energy(sigma->0) = 165.45711953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.6000418E+02 (-0.1139704E+03)
number of electron 135.9999993 magnetization 0.1498018
augmentation part -8.4002084 magnetization -0.2963068
Broyden mixing:
rms(total) = 0.88764E+01 rms(broyden)= 0.88761E+01
rms(prec ) = 0.10725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
1.1990 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2434.97335064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.53690995
PAW double counting = 501685.15521130 -501129.80101551
entropy T*S EENTRO = -0.00167114
eigenvalues EBANDS = -913.19007269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.45252855 eV
energy without entropy = 105.45419969 energy(sigma->0) = 105.45308560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.8874770E+02 (-0.2942805E+02)
number of electron 135.9999983 magnetization 0.1636141
augmentation part -8.1218092 magnetization -0.0948592
Broyden mixing:
rms(total) = 0.18736E+02 rms(broyden)= 0.18735E+02
rms(prec ) = 0.18883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
1.5988 0.4462 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2492.11030607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.40744528
PAW double counting = 562832.46034142 -562277.36566378
entropy T*S EENTRO = -0.01854730
eigenvalues EBANDS = -766.15848368
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.20023251 eV
energy without entropy = 194.21877981 energy(sigma->0) = 194.20641494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3405978E+01 (-0.1019534E+02)
number of electron 135.9999979 magnetization 0.1655166
augmentation part -8.0763157 magnetization -0.0258216
Broyden mixing:
rms(total) = 0.13259E+02 rms(broyden)= 0.13259E+02
rms(prec ) = 0.13300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
1.6661 0.3863 0.3863 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2536.27052685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.78301245
PAW double counting = 748514.43431173 -747960.11115975
entropy T*S EENTRO = -0.00167040
eigenvalues EBANDS = -719.46206878
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.60621070 eV
energy without entropy = 197.60788110 energy(sigma->0) = 197.60676750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1161086E+00 (-0.2133431E+01)
number of electron 135.9999981 magnetization 0.1406109
augmentation part -8.1313916 magnetization 0.1771496
Broyden mixing:
rms(total) = 0.80776E+01 rms(broyden)= 0.80776E+01
rms(prec ) = 0.81203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
1.4935 0.4901 0.4901 0.4088 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2534.04792932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.71151177
PAW double counting = 775991.52325644 -775437.34873385
entropy T*S EENTRO = 0.02189016
eigenvalues EBANDS = -721.74720670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.49010214 eV
energy without entropy = 197.46821198 energy(sigma->0) = 197.48280542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3210941E+00 (-0.2562109E+01)
number of electron 135.9999979 magnetization 0.1201793
augmentation part -8.2114113 magnetization 0.0896483
Broyden mixing:
rms(total) = 0.88593E+01 rms(broyden)= 0.88593E+01
rms(prec ) = 0.89558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.4281 0.6020 0.6020 0.4334 0.4334 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2536.56390262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.38493324
PAW double counting = 748367.27273551 -747813.14731428
entropy T*S EENTRO = 0.04590487
eigenvalues EBANDS = -719.85381940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.16900802 eV
energy without entropy = 197.12310315 energy(sigma->0) = 197.15370639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1816167E+01 (-0.3985044E+00)
number of electron 135.9999980 magnetization 0.1142151
augmentation part -8.2133874 magnetization 0.0696793
Broyden mixing:
rms(total) = 0.92445E+01 rms(broyden)= 0.92445E+01
rms(prec ) = 0.92880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
1.4139 0.8642 0.8642 0.4448 0.3925 0.3925 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2539.35598394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.35162749
PAW double counting = 716568.39583684 -716014.32274671
entropy T*S EENTRO = -0.00894093
eigenvalues EBANDS = -715.17170023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.98517472 eV
energy without entropy = 198.99411565 energy(sigma->0) = 198.98815503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1466067E+00 (-0.4160901E-01)
number of electron 135.9999980 magnetization 0.1101870
augmentation part -8.2310585 magnetization 0.0768927
Broyden mixing:
rms(total) = 0.99314E+01 rms(broyden)= 0.99314E+01
rms(prec ) = 0.99726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
1.4037 0.9361 0.9361 0.3692 0.3692 0.3623 0.3623 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2539.51686749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.34073985
PAW double counting = 713394.65418981 -712840.60574078
entropy T*S EENTRO = -0.00932744
eigenvalues EBANDS = -714.85007006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.13178138 eV
energy without entropy = 199.14110881 energy(sigma->0) = 199.13489052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1817633E+00 (-0.4219900E-02)
number of electron 135.9999980 magnetization 0.0979252
augmentation part -8.2331433 magnetization 0.0634662
Broyden mixing:
rms(total) = 0.10227E+02 rms(broyden)= 0.10227E+02
rms(prec ) = 0.10270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
1.3768 1.3768 1.5299 0.5220 0.5220 0.4688 0.4218 0.4218 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2539.22648661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.33466107
PAW double counting = 712471.15376404 -711917.11508269
entropy T*S EENTRO = -0.00538373
eigenvalues EBANDS = -715.32246904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.95001808 eV
energy without entropy = 198.95540181 energy(sigma->0) = 198.95181265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2633158E+00 (-0.8915584E-02)
number of electron 135.9999980 magnetization -0.0663538
augmentation part -8.2279860 magnetization -0.1273450
Broyden mixing:
rms(total) = 0.98806E+01 rms(broyden)= 0.98806E+01
rms(prec ) = 0.99303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
2.0300 2.0300 1.5489 0.6213 0.6213 0.6808 0.4636 0.4636 0.3763 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2540.05414505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.26890803
PAW double counting = 722534.62988408 -721980.64557972
entropy T*S EENTRO = 0.00240155
eigenvalues EBANDS = -714.77728774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.68670228 eV
energy without entropy = 198.68430072 energy(sigma->0) = 198.68590176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5810531E+00 (-0.7091686E+00)
number of electron 135.9999981 magnetization -0.1682751
augmentation part -8.2086456 magnetization 0.0587869
Broyden mixing:
rms(total) = 0.74779E+01 rms(broyden)= 0.74779E+01
rms(prec ) = 0.75821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
1.9609 1.1853 1.1853 1.1893 1.1893 0.5483 0.5483 0.4849 0.4403 0.4403
0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2556.30379458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.80239308
PAW double counting = 819134.22629278 -818581.18960286
entropy T*S EENTRO = -0.02112514
eigenvalues EBANDS = -699.60406517
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.10564914 eV
energy without entropy = 198.12677428 energy(sigma->0) = 198.11269085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1475891E+00 (-0.9909211E+00)
number of electron 135.9999986 magnetization -0.1776666
augmentation part -8.2819534 magnetization 0.3775403
Broyden mixing:
rms(total) = 0.74154E+01 rms(broyden)= 0.74153E+01
rms(prec ) = 0.74875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.2357 1.2818 1.2818 1.0102 1.0102 0.5237 0.5237 0.4603 0.4369 0.4369
0.2170 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2573.79991212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.58043231
PAW double counting = 887641.44154006 -887089.04840397
entropy T*S EENTRO = -0.00745807
eigenvalues EBANDS = -682.84761071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.95806007 eV
energy without entropy = 197.96551814 energy(sigma->0) = 197.96054609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6265639E+00 (-0.2039204E+00)
number of electron 135.9999985 magnetization -0.1716012
augmentation part -8.3165297 magnetization 0.2568074
Broyden mixing:
rms(total) = 0.72731E+01 rms(broyden)= 0.72731E+01
rms(prec ) = 0.73311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
2.3163 1.3029 1.3029 1.1434 0.8720 0.5120 0.5120 0.4557 0.4557 0.3966
0.2169 0.3129 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2573.44154498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.47815461
PAW double counting = 913577.65457874 -913025.29165310
entropy T*S EENTRO = -0.00919188
eigenvalues EBANDS = -682.64974743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.58462392 eV
energy without entropy = 198.59381580 energy(sigma->0) = 198.58768788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2014191E+00 (-0.2423324E-01)
number of electron 135.9999985 magnetization -0.1171345
augmentation part -8.3012562 magnetization 0.0628561
Broyden mixing:
rms(total) = 0.64166E+01 rms(broyden)= 0.64166E+01
rms(prec ) = 0.64769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
1.6913 1.6913 1.2841 1.2841 0.8395 0.4643 0.4643 0.5219 0.5219 0.4463
0.4463 0.4111 0.2168 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2572.50890928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.54739198
PAW double counting = 924025.45240662 -923473.06957816
entropy T*S EENTRO = -0.01285783
eigenvalues EBANDS = -683.32796352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.78604303 eV
energy without entropy = 198.79890086 energy(sigma->0) = 198.79032898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3754796E+00 (-0.6625050E-01)
number of electron 135.9999985 magnetization -0.1163973
augmentation part -8.2844292 magnetization -0.2419848
Broyden mixing:
rms(total) = 0.61045E+01 rms(broyden)= 0.61045E+01
rms(prec ) = 0.61503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
1.7014 1.7014 1.2921 1.2921 0.8332 0.4490 0.4490 0.5247 0.5247 0.4468
0.4468 0.4061 0.2168 0.2609 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2572.60067182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.71025791
PAW double counting = 918739.99822820 -918187.48758194
entropy T*S EENTRO = 0.01138161
eigenvalues EBANDS = -682.84991272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.16152260 eV
energy without entropy = 199.15014099 energy(sigma->0) = 199.15772873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4880393E-02 (-0.3753664E-02)
number of electron 135.9999985 magnetization -0.1112280
augmentation part -8.2846056 magnetization -0.2438901
Broyden mixing:
rms(total) = 0.57530E+01 rms(broyden)= 0.57530E+01
rms(prec ) = 0.58012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
1.6922 1.6922 1.3154 1.3154 0.8165 0.4564 0.4564 0.5271 0.5271 0.4512
0.4512 0.3928 0.2169 0.1997 0.0985 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2572.56976307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.70681487
PAW double counting = 919046.72358701 -918494.21203971
entropy T*S EENTRO = 0.01164169
eigenvalues EBANDS = -682.88054523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.16640299 eV
energy without entropy = 199.15476130 energy(sigma->0) = 199.16252243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1151301E-01 (-0.1060557E-02)
number of electron 135.9999985 magnetization -0.1050586
augmentation part -8.2842451 magnetization -0.2458207
Broyden mixing:
rms(total) = 0.57178E+01 rms(broyden)= 0.57178E+01
rms(prec ) = 0.57667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
1.6972 1.6972 1.3086 1.3086 0.7986 0.4987 0.4987 0.3219 0.5269 0.5269
0.4546 0.4546 0.3769 0.2168 0.2591 0.2591 0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2572.66720124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.69651199
PAW double counting = 919931.02111359 -919378.51257164
entropy T*S EENTRO = 0.01317936
eigenvalues EBANDS = -682.80345527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.15488998 eV
energy without entropy = 199.14171063 energy(sigma->0) = 199.15049686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2508572E-01 (-0.9532198E-03)
number of electron 135.9999985 magnetization -0.0857109
augmentation part -8.2824767 magnetization -0.2460048
Broyden mixing:
rms(total) = 0.55840E+01 rms(broyden)= 0.55840E+01
rms(prec ) = 0.56343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.6543 1.6543 1.3465 1.3465 0.8174 0.5232 0.5232 0.5228 0.5228 0.4199
0.4199 0.4535 0.4535 0.3726 0.2168 0.2710 0.2710 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2572.69763633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.68033223
PAW double counting = 924246.54410272 -923694.04120457
entropy T*S EENTRO = 0.01777296
eigenvalues EBANDS = -682.81323547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.12980426 eV
energy without entropy = 199.11203130 energy(sigma->0) = 199.12387994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1324626E+00 (-0.2609446E-01)
number of electron 135.9999985 magnetization -0.0709516
augmentation part -8.2747941 magnetization -0.0447409
Broyden mixing:
rms(total) = 0.50958E+01 rms(broyden)= 0.50958E+01
rms(prec ) = 0.51521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
1.6572 1.6572 1.3418 1.3418 0.5787 0.5787 0.8157 0.4680 0.4680 0.5249
0.5249 0.4540 0.4540 0.3752 0.2168 0.2700 0.2700 0.1637 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -600.28745051
-Hartree energ DENC = -2572.92834991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.62026906
PAW double counting = 943866.47075453 -943313.99323832
entropy T*S EENTRO = 0.03761957
eigenvalues EBANDS = -682.76951235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.99734164 eV
energy without entropy = 198.95972207 energy(sigma->0) = 198.98480178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
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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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